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

User:   hao@node056.cluster
Date:   Sat Feb 19 01:18:46 2022
Arch:   x86_64
Pid:    37050
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  120

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Sn as LCAO basis

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

  Using partial waves for Ir as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -4452023.229608

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

Densities:
  Coarse grid: 36*56*192 grid
  Fine grid: 72*112*384 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*112*384 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 136.22 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                 
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.896025   26.516142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.965759   27.106315    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.250825   24.114296    ( 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  01:21:25  +1.05   +inf  -536.654709    2      1      
iter:   2  01:23:22  -0.10  -0.89  -512.071368    34     1      
iter:   3  01:25:21  +0.18  -0.94  -463.910935    3      1      
iter:   4  01:27:18  -0.34  -1.22  -460.886143    35     1      
iter:   5  01:29:16  -0.45  -1.29  -458.200868    4      1      
iter:   6  01:31:12  -0.77  -1.34  -458.249805    5      1      
iter:   7  01:33:10  -1.60  -1.41  -457.726311    5      1      
iter:   8  01:35:09  -1.46  -1.49  -459.771388    4      1      
iter:   9  01:37:05  -1.97  -1.64  -459.002254    32     1      
iter:  10  01:39:04  -2.04  -1.70  -459.235199    34     1      
iter:  11  01:41:03  -1.74  -1.94  -458.952689    4      1      
iter:  12  01:43:00  -2.19  -2.18  -458.024685    4      1      
iter:  13  01:45:01  -2.41  -2.32  -458.123185    5      1      
iter:  14  01:46:57  -2.25  -2.35  -457.628896    36     1      
iter:  15  01:48:57  -2.56  -2.40  -457.734820    34     1      
iter:  16  01:50:56  -3.30  -2.48  -457.737149    3      1      
iter:  17  01:52:56  -3.60  -2.48  -457.696082    4      1      
iter:  18  01:54:54  -3.99  -2.52  -457.698893    4      1      
iter:  19  01:56:53  -4.21  -2.50  -457.696908    3      1      
iter:  20  01:58:52  -3.18  -2.51  -457.549095    4      1      
iter:  21  02:00:48  -3.66  -2.61  -457.589056    4      1      
iter:  22  02:02:47  -4.29  -2.61  -457.569741    3      1      
iter:  23  02:04:45  -3.39  -2.64  -457.539078    3      1      
iter:  24  02:06:41  -3.69  -2.73  -457.560583    3      1      
iter:  25  02:08:40  -3.67  -2.78  -457.534396    3      1      
iter:  26  02:10:37  -3.48  -2.61  -457.554788    3      1      
iter:  27  02:12:35  -4.10  -3.00  -457.542588    3      1      
iter:  28  02:14:34  -4.21  -3.05  -457.550744    3      1      
iter:  29  02:16:29  -4.31  -3.28  -457.559323    3      1      
iter:  30  02:18:28  -4.95  -3.41  -457.557864    3      1      
iter:  31  02:20:26  -4.98  -3.53  -457.551714    2      1      
iter:  32  02:22:24  -5.31  -3.78  -457.554963    2      1      
iter:  33  02:24:24  -5.57  -3.94  -457.553552    2      1      
iter:  34  02:26:20  -5.90  -4.03  -457.554304    2      1      
iter:  35  02:28:14  -6.36  -4.08  -457.553977    2      1      
iter:  36  02:30:04  -6.38  -4.16  -457.554254    2      1      
iter:  37  02:31:51  -6.50  -4.49  -457.554255    2      1      
iter:  38  02:33:41  -6.71  -4.57  -457.554179    2      1      
iter:  39  02:35:31  -7.13  -4.62  -457.554152    2      1      
iter:  40  02:37:18  -7.09  -4.70  -457.554019    2      1      
iter:  41  02:39:08  -7.21  -4.95  -457.554238    2      1      
iter:  42  02:40:58  -8.03  -5.11  -457.554148    2      1      

Converged after 42 iterations.

Dipole moment: (-61.896345, -50.306217, -0.395194) |e|*Ang

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

Kinetic:       +782.228368
Potential:     -745.866061
External:        +0.000000
XC:            -513.184413
Entropy (-ST):   -0.328620
Local:          +19.432268
--------------------------
Free energy:   -457.718458
Extrapolated:  -457.554148

Fermi level: -6.80068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11281    0.21284
  0   319     -7.11230    0.21279
  0   320     -6.80179    0.11173
  0   321     -6.71048    0.06414

  1   318     -7.13023    0.42857
  1   319     -7.11248    0.42561
  1   320     -6.74411    0.16100
  1   321     -6.62905    0.06771



Forces in eV/Ang:
  0 O    -0.00000    0.00204    1.41478
  1 Sn   -0.00000    0.00604   -2.42643
  2 Sn   -0.00000    0.01004    1.44759
  3 O    -2.38736   -0.00161   -0.71354
  4 O     2.38736   -0.00161   -0.71354
  5 O     0.00000   -0.00724    0.01510
  6 O     0.00000   -0.00265    0.34092
  7 Sn   -0.00000    0.00296    0.70902
  8 Sn   -0.00000    0.01250    0.34450
  9 O    -0.91673    0.05874    0.02995
 10 O     0.91673    0.05874    0.02995
 11 O    -0.00000    0.00471   -0.37074
 12 O    -0.00000    0.00998    0.01707
 13 Sn    0.00000   -0.05341    0.05296
 14 Sn    0.00000   -0.05572    0.00894
 15 O    -0.00802    0.01106   -0.01311
 16 O     0.00802    0.01106   -0.01311
 17 O    -0.00000    0.03668    0.02804
 18 O    -0.00000    0.08255   -0.02538
 19 Sn    0.00000   -0.04209    0.00467
 20 Ir    0.00000   -0.61905    0.19444
 21 O     0.42198   -0.37611   -0.51677
 22 O    -0.42198   -0.37611   -0.51677
 23 O    -0.00000    0.07790   -0.02124
 24 O    -0.00000    0.00044    1.37872
 25 Sn    0.00000   -0.01727   -2.38853
 26 Sn    0.00000   -0.00226    1.39868
 27 O    -2.40977   -0.02106   -0.73075
 28 O     2.40977   -0.02106   -0.73075
 29 O    -0.00000    0.00341   -0.02289
 30 O    -0.00000    0.00578    0.39934
 31 Sn    0.00000   -0.02802    0.70743
 32 Sn    0.00000   -0.10153    0.11021
 33 O    -0.97585   -0.05541    0.02845
 34 O     0.97585   -0.05541    0.02845
 35 O     0.00000   -0.06238   -0.48180
 36 O     0.00000   -0.00222    0.00455
 37 Sn   -0.00000    0.01408   -0.07069
 38 Sn   -0.00000    0.03262   -0.01258
 39 O     0.00635    0.01800   -0.00302
 40 O    -0.00635    0.01800   -0.00302
 41 O     0.00000   -0.03758    0.07712
 42 O     0.00000   -0.03070    0.00012
 43 Sn    0.00000   -0.04234    0.06028
 44 Sn   -0.00000    0.24661   -0.23628
 45 O    -0.20501   -0.21723    0.30476
 46 O     0.20501   -0.21723    0.30476
 47 O     0.00000   -0.04918   -0.04047
 48 O     0.00000   -0.00246    1.41846
 49 Sn   -0.00000    0.01118   -2.39451
 50 Sn    0.00000   -0.00770    1.43884
 51 O    -2.40928    0.02271   -0.72917
 52 O     2.40928    0.02271   -0.72917
 53 O    -0.00000    0.00318    0.02896
 54 O     0.00000   -0.00335    0.34566
 55 Sn   -0.00000    0.02604    0.72377
 56 Sn   -0.00000    0.07680    0.14177
 57 O    -0.98905   -0.02008    0.07149
 58 O     0.98905   -0.02008    0.07149
 59 O    -0.00000    0.03080   -0.41019
 60 O     0.00000   -0.03130   -0.02299
 61 Sn   -0.00000    0.07712    0.00680
 62 Sn   -0.00000    0.02246    0.04091
 63 O     0.01121   -0.03253   -0.01782
 64 O    -0.01121   -0.03253   -0.01782
 65 O     0.00000   -0.06860   -0.06496
 66 O     0.00000   -0.04604   -0.03652
 67 Sn   -0.00000    0.09452    0.05493
 68 Sn   -0.00000    0.34758    0.06878
 69 O    -0.02650   -0.09527    0.04027
 70 O     0.02650   -0.09527    0.04027
 71 O     0.00000   -0.04046   -0.01328
 72 N    -0.00000    0.53504    0.21504
 73 N     0.00000   -0.39642    0.36829
 74 O    -0.00000    1.33565   -0.24817

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.897714   26.515140    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.963424   27.107008    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.253561   24.117341    ( 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  02:44:53  -3.94   +inf  -457.539046    2      1      
iter:   2  02:46:50  -3.86  -3.06  -457.631525    5      1      
iter:   3  02:48:46  -4.44  -3.06  -457.572904    4      1      
iter:   4  02:50:45  -4.74  -3.51  -457.565994    3      1      
iter:   5  02:52:43  -4.67  -3.66  -457.559105    3      1      
iter:   6  02:54:43  -4.86  -4.08  -457.559459    3      1      
iter:   7  02:56:42  -5.10  -4.16  -457.556476    3      1      
iter:   8  02:58:41  -5.58  -4.21  -457.558785    3      1      
iter:   9  03:00:40  -6.21  -4.30  -457.557844    3      1      
iter:  10  03:02:40  -6.28  -4.43  -457.557254    3      1      
iter:  11  03:04:40  -6.46  -4.68  -457.557122    3      1      
iter:  12  03:06:40  -6.72  -4.75  -457.557284    3      1      
iter:  13  03:08:38  -7.12  -4.90  -457.557311    2      1      
iter:  14  03:10:37  -7.42  -5.10  -457.557408    2      1      

Converged after 14 iterations.

Dipole moment: (-61.896152, -50.311056, -0.396774) |e|*Ang

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

Kinetic:       +781.217890
Potential:     -745.025527
External:        +0.000000
XC:            -513.010955
Entropy (-ST):   -0.328774
Local:          +19.425572
--------------------------
Free energy:   -457.721795
Extrapolated:  -457.557408

Fermi level: -6.80200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11413    0.21284
  0   319     -7.11362    0.21279
  0   320     -6.80268    0.11149
  0   321     -6.71240    0.06442

  1   318     -7.13153    0.42856
  1   319     -7.11381    0.42561
  1   320     -6.74598    0.16156
  1   321     -6.62976    0.06736



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.41615
  1 Sn   -0.00000    0.00604   -2.42617
  2 Sn   -0.00000    0.01003    1.45122
  3 O    -2.38648   -0.00161   -0.71238
  4 O     2.38648   -0.00161   -0.71238
  5 O     0.00000   -0.00722    0.01490
  6 O     0.00000   -0.00264    0.34076
  7 Sn   -0.00000    0.00298    0.70937
  8 Sn   -0.00000    0.01253    0.34520
  9 O    -0.91651    0.05870    0.02983
 10 O     0.91651    0.05870    0.02983
 11 O    -0.00000    0.00461   -0.37112
 12 O    -0.00000    0.00993    0.01605
 13 Sn    0.00000   -0.05300    0.05335
 14 Sn    0.00000   -0.05515    0.00943
 15 O    -0.00793    0.01090   -0.01343
 16 O     0.00793    0.01090   -0.01343
 17 O    -0.00000    0.03706    0.02778
 18 O    -0.00000    0.08163   -0.02640
 19 Sn    0.00000   -0.04150    0.00390
 20 Ir    0.00000   -0.63516    0.27425
 21 O     0.41490   -0.36835   -0.51153
 22 O    -0.41490   -0.36835   -0.51153
 23 O    -0.00000    0.07706   -0.02154
 24 O    -0.00000    0.00043    1.38012
 25 Sn    0.00000   -0.01726   -2.38827
 26 Sn    0.00000   -0.00226    1.40234
 27 O    -2.40889   -0.02108   -0.72959
 28 O     2.40889   -0.02108   -0.72959
 29 O    -0.00000    0.00342   -0.02309
 30 O    -0.00000    0.00578    0.39916
 31 Sn    0.00000   -0.02798    0.70786
 32 Sn    0.00000   -0.10155    0.11083
 33 O    -0.97562   -0.05544    0.02830
 34 O     0.97562   -0.05544    0.02830
 35 O     0.00000   -0.06229   -0.48220
 36 O     0.00000   -0.00218    0.00355
 37 Sn   -0.00000    0.01377   -0.06877
 38 Sn   -0.00000    0.03216   -0.01210
 39 O     0.00637    0.01795   -0.00362
 40 O    -0.00637    0.01795   -0.00362
 41 O     0.00000   -0.03700    0.07585
 42 O     0.00000   -0.03032   -0.00130
 43 Sn    0.00000   -0.04181    0.05909
 44 Sn   -0.00000    0.24398   -0.23707
 45 O    -0.20322   -0.21663    0.30137
 46 O     0.20322   -0.21663    0.30137
 47 O     0.00000   -0.04845   -0.04159
 48 O     0.00000   -0.00250    1.41984
 49 Sn   -0.00000    0.01117   -2.39425
 50 Sn    0.00000   -0.00770    1.44247
 51 O    -2.40841    0.02273   -0.72801
 52 O     2.40841    0.02273   -0.72801
 53 O    -0.00000    0.00315    0.02877
 54 O     0.00000   -0.00336    0.34552
 55 Sn   -0.00000    0.02597    0.72420
 56 Sn   -0.00000    0.07678    0.14221
 57 O    -0.98882   -0.02001    0.07138
 58 O     0.98882   -0.02001    0.07138
 59 O    -0.00000    0.03083   -0.41047
 60 O     0.00000   -0.03123   -0.02356
 61 Sn   -0.00000    0.07640    0.00735
 62 Sn   -0.00000    0.02231    0.04084
 63 O     0.01140   -0.03224   -0.01835
 64 O    -0.01140   -0.03224   -0.01835
 65 O     0.00000   -0.06808   -0.06483
 66 O     0.00000   -0.04556   -0.03748
 67 Sn   -0.00000    0.09353    0.05371
 68 Sn   -0.00000    0.34534    0.06831
 69 O    -0.02579   -0.09452    0.03828
 70 O     0.02579   -0.09452    0.03828
 71 O     0.00000   -0.04037   -0.01446
 72 N    -0.00000    0.01716    0.55482
 73 N    -0.00000    0.12032    0.04593
 74 O    -0.00000    1.35813   -0.33667

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.896676   26.515716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.963686   27.105951    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.256185   24.120376    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:36:33  -4.39   +inf  -457.556373    3      1      
iter:   2  03:38:30  -5.23  -3.90  -457.563890    3      1      
iter:   3  03:40:27  -5.69  -3.96  -457.558680    3      1      
iter:   4  03:42:22  -5.68  -4.17  -457.559488    3      1      
iter:   5  03:44:21  -5.66  -4.39  -457.560032    3      1      
iter:   6  03:46:19  -5.76  -4.65  -457.559914    3      1      
iter:   7  03:48:16  -6.29  -4.64  -457.559582    3      1      
iter:   8  03:50:15  -6.70  -4.84  -457.559468    2      1      
iter:   9  03:52:15  -7.19  -4.87  -457.559552    2      1      
iter:  10  03:54:12  -7.36  -4.96  -457.559510    2      1      
iter:  11  03:56:12  -7.45  -5.02  -457.559661    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896231, -50.304611, -0.402507) |e|*Ang

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

Kinetic:       +781.306324
Potential:     -745.093280
External:        +0.000000
XC:            -513.037496
Entropy (-ST):   -0.329025
Local:          +19.429303
--------------------------
Free energy:   -457.724174
Extrapolated:  -457.559661

Fermi level: -6.80689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11877    0.21281
  0   319     -7.11825    0.21277
  0   320     -6.80704    0.11119
  0   321     -6.71779    0.06464

  1   318     -7.13618    0.42853
  1   319     -7.11845    0.42557
  1   320     -6.75134    0.16203
  1   321     -6.63423    0.06712



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.41498
  1 Sn   -0.00000    0.00603   -2.42677
  2 Sn   -0.00000    0.01004    1.44892
  3 O    -2.38682   -0.00162   -0.71345
  4 O     2.38682   -0.00162   -0.71345
  5 O     0.00000   -0.00723    0.01456
  6 O     0.00000   -0.00265    0.34029
  7 Sn   -0.00000    0.00303    0.70980
  8 Sn   -0.00000    0.01256    0.34609
  9 O    -0.91655    0.05867    0.02951
 10 O     0.91655    0.05867    0.02951
 11 O    -0.00000    0.00454   -0.37164
 12 O    -0.00000    0.00989    0.01538
 13 Sn    0.00000   -0.05233    0.05390
 14 Sn    0.00000   -0.05469    0.01040
 15 O    -0.00816    0.01077   -0.01328
 16 O     0.00816    0.01077   -0.01328
 17 O    -0.00000    0.03756    0.02760
 18 O    -0.00000    0.08088   -0.02552
 19 Sn    0.00000   -0.04155    0.00646
 20 Ir    0.00000   -0.65143    0.36009
 21 O     0.40900   -0.36265   -0.50190
 22 O    -0.40900   -0.36265   -0.50190
 23 O    -0.00000    0.07609   -0.02103
 24 O    -0.00000    0.00043    1.37895
 25 Sn    0.00000   -0.01726   -2.38887
 26 Sn    0.00000   -0.00226    1.40005
 27 O    -2.40922   -0.02107   -0.73066
 28 O     2.40922   -0.02107   -0.73066
 29 O    -0.00000    0.00343   -0.02344
 30 O    -0.00000    0.00579    0.39869
 31 Sn    0.00000   -0.02798    0.70838
 32 Sn    0.00000   -0.10164    0.11168
 33 O    -0.97565   -0.05544    0.02795
 34 O     0.97565   -0.05544    0.02795
 35 O     0.00000   -0.06223   -0.48276
 36 O     0.00000   -0.00209    0.00281
 37 Sn   -0.00000    0.01337   -0.06717
 38 Sn   -0.00000    0.03185   -0.01085
 39 O     0.00607    0.01792   -0.00374
 40 O    -0.00607    0.01792   -0.00374
 41 O     0.00000   -0.03648    0.07474
 42 O     0.00000   -0.03025   -0.00046
 43 Sn    0.00000   -0.04093    0.06141
 44 Sn   -0.00000    0.24090   -0.23176
 45 O    -0.20120   -0.21452    0.30285
 46 O     0.20120   -0.21452    0.30285
 47 O     0.00000   -0.04824   -0.04059
 48 O     0.00000   -0.00251    1.41867
 49 Sn   -0.00000    0.01117   -2.39485
 50 Sn    0.00000   -0.00769    1.44017
 51 O    -2.40875    0.02272   -0.72909
 52 O     2.40875    0.02272   -0.72909
 53 O    -0.00000    0.00315    0.02841
 54 O     0.00000   -0.00337    0.34508
 55 Sn   -0.00000    0.02591    0.72458
 56 Sn   -0.00000    0.07683    0.14288
 57 O    -0.98886   -0.01998    0.07101
 58 O     0.98886   -0.01998    0.07101
 59 O    -0.00000    0.03085   -0.41095
 60 O     0.00000   -0.03120   -0.02394
 61 Sn   -0.00000    0.07575    0.00836
 62 Sn   -0.00000    0.02214    0.04156
 63 O     0.01122   -0.03202   -0.01831
 64 O    -0.01122   -0.03202   -0.01831
 65 O     0.00000   -0.06763   -0.06472
 66 O     0.00000   -0.04489   -0.03615
 67 Sn   -0.00000    0.09267    0.05641
 68 Sn   -0.00000    0.34356    0.07352
 69 O    -0.02605   -0.09401    0.04080
 70 O     0.02605   -0.09401    0.04080
 71 O     0.00000   -0.03966   -0.01356
 72 N    -0.00000    0.25744    0.39997
 73 N     0.00000   -0.12114    0.20456
 74 O    -0.00000    1.35940   -0.43959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.897430   26.514758    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.961796   27.105948    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.258894   24.123433    ( 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  04:28:03  -4.17   +inf  -457.544080    3      1      
iter:   2  04:30:01  -4.14  -3.21  -457.608245    4      1      
iter:   3  04:32:00  -4.66  -3.21  -457.568968    4      1      
iter:   4  04:33:57  -4.84  -3.72  -457.562855    3      1      
iter:   5  04:35:54  -5.09  -3.98  -457.562665    3      1      
iter:   6  04:37:51  -5.22  -4.19  -457.561137    3      1      
iter:   7  04:39:49  -5.57  -4.43  -457.560809    3      1      
iter:   8  04:41:46  -5.93  -4.40  -457.561601    3      1      
iter:   9  04:43:43  -6.66  -4.54  -457.561476    2      1      
iter:  10  04:45:42  -6.71  -4.58  -457.561529    2      1      
iter:  11  04:47:39  -6.72  -4.79  -457.561263    3      1      
iter:  12  04:49:39  -7.08  -4.92  -457.561297    3      1      
iter:  13  04:51:33  -7.22  -5.03  -457.561234    2      1      
iter:  14  04:53:22  -7.58  -5.15  -457.561225    2      1      

Converged after 14 iterations.

Dipole moment: (-61.896044, -50.307687, -0.403494) |e|*Ang

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

Kinetic:       +780.656039
Potential:     -744.562498
External:        +0.000000
XC:            -512.918537
Entropy (-ST):   -0.329252
Local:          +19.428397
--------------------------
Free energy:   -457.725851
Extrapolated:  -457.561225

Fermi level: -6.80763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11934    0.21280
  0   319     -7.11883    0.21275
  0   320     -6.80730    0.11092
  0   321     -6.71913    0.06492

  1   318     -7.13675    0.42850
  1   319     -7.11902    0.42554
  1   320     -6.75264    0.16261
  1   321     -6.63441    0.06680



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41578
  1 Sn   -0.00000    0.00604   -2.42492
  2 Sn   -0.00000    0.01004    1.45258
  3 O    -2.38637   -0.00161   -0.71227
  4 O     2.38637   -0.00161   -0.71227
  5 O     0.00000   -0.00724    0.01410
  6 O     0.00000   -0.00266    0.33970
  7 Sn   -0.00000    0.00306    0.71075
  8 Sn   -0.00000    0.01259    0.34717
  9 O    -0.91664    0.05867    0.02946
 10 O     0.91664    0.05867    0.02946
 11 O    -0.00000    0.00445   -0.37206
 12 O    -0.00000    0.00984    0.01516
 13 Sn    0.00000   -0.05188    0.05384
 14 Sn    0.00000   -0.05412    0.01026
 15 O    -0.00825    0.01060   -0.01334
 16 O     0.00825    0.01060   -0.01334
 17 O    -0.00000    0.03798    0.02739
 18 O    -0.00000    0.08013   -0.02592
 19 Sn    0.00000   -0.04060    0.00437
 20 Ir    0.00000   -0.66621    0.43427
 21 O     0.40218   -0.35487   -0.49835
 22 O    -0.40218   -0.35487   -0.49835
 23 O    -0.00000    0.07532   -0.02236
 24 O    -0.00000    0.00043    1.37975
 25 Sn    0.00000   -0.01727   -2.38701
 26 Sn    0.00000   -0.00226    1.40371
 27 O    -2.40877   -0.02108   -0.72949
 28 O     2.40877   -0.02108   -0.72949
 29 O    -0.00000    0.00343   -0.02388
 30 O    -0.00000    0.00579    0.39807
 31 Sn    0.00000   -0.02794    0.70938
 32 Sn    0.00000   -0.10162    0.11263
 33 O    -0.97572   -0.05547    0.02788
 34 O     0.97572   -0.05547    0.02788
 35 O     0.00000   -0.06218   -0.48321
 36 O     0.00000   -0.00198    0.00250
 37 Sn   -0.00000    0.01314   -0.06598
 38 Sn   -0.00000    0.03132   -0.01066
 39 O     0.00589    0.01795   -0.00402
 40 O    -0.00589    0.01795   -0.00402
 41 O     0.00000   -0.03592    0.07393
 42 O     0.00000   -0.02975   -0.00127
 43 Sn    0.00000   -0.04078    0.05890
 44 Sn   -0.00000    0.23891   -0.23671
 45 O    -0.19939   -0.21448    0.29819
 46 O     0.19939   -0.21448    0.29819
 47 O     0.00000   -0.04741   -0.04200
 48 O     0.00000   -0.00253    1.41947
 49 Sn   -0.00000    0.01118   -2.39298
 50 Sn    0.00000   -0.00770    1.44381
 51 O    -2.40830    0.02273   -0.72790
 52 O     2.40830    0.02273   -0.72790
 53 O    -0.00000    0.00315    0.02799
 54 O     0.00000   -0.00336    0.34448
 55 Sn   -0.00000    0.02584    0.72568
 56 Sn   -0.00000    0.07677    0.14366
 57 O    -0.98894   -0.01995    0.07099
 58 O     0.98894   -0.01995    0.07099
 59 O    -0.00000    0.03090   -0.41132
 60 O     0.00000   -0.03120   -0.02389
 61 Sn   -0.00000    0.07505    0.00821
 62 Sn   -0.00000    0.02205    0.04115
 63 O     0.01113   -0.03179   -0.01856
 64 O    -0.01113   -0.03179   -0.01856
 65 O     0.00000   -0.06717   -0.06421
 66 O     0.00000   -0.04472   -0.03662
 67 Sn   -0.00000    0.09169    0.05325
 68 Sn   -0.00000    0.34093    0.06896
 69 O    -0.02517   -0.09328    0.03787
 70 O     0.02517   -0.09328    0.03787
 71 O     0.00000   -0.03968   -0.01509
 72 N     0.00000   -0.06953    0.62166
 73 N    -0.00000    0.20837    0.00128
 74 O    -0.00000    1.34569   -0.53201

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.896192   26.514926    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.961476   27.104496    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.262122   24.127297    ( 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  05:22:01  -4.26   +inf  -457.557186    3      1      
iter:   2  05:24:01  -5.01  -3.77  -457.571154    3      1      
iter:   3  05:25:59  -5.53  -3.78  -457.562119    3      1      
iter:   4  05:27:57  -5.56  -4.19  -457.562823    3      1      
iter:   5  05:29:54  -5.73  -4.40  -457.564126    3      1      
iter:   6  05:31:49  -5.70  -4.52  -457.563297    3      1      
iter:   7  05:33:48  -6.40  -4.64  -457.563180    2      1      
iter:   8  05:35:46  -7.00  -4.77  -457.563052    2      1      
iter:   9  05:37:44  -7.18  -4.88  -457.563024    2      1      
iter:  10  05:39:45  -7.11  -5.02  -457.562975    3      1      
iter:  11  05:41:35  -7.43  -5.10  -457.563026    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896053, -50.303219, -0.408567) |e|*Ang

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

Kinetic:       +780.639401
Potential:     -744.542881
External:        +0.000000
XC:            -512.925687
Entropy (-ST):   -0.329491
Local:          +19.430886
--------------------------
Free energy:   -457.727771
Extrapolated:  -457.563026

Fermi level: -6.81199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12356    0.21279
  0   319     -7.12305    0.21274
  0   320     -6.81106    0.11059
  0   321     -6.72409    0.06520

  1   318     -7.14096    0.42848
  1   319     -7.12325    0.42551
  1   320     -6.75755    0.16318
  1   321     -6.63819    0.06648



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41497
  1 Sn   -0.00000    0.00604   -2.42549
  2 Sn   -0.00000    0.01004    1.45070
  3 O    -2.38673   -0.00161   -0.71361
  4 O     2.38673   -0.00161   -0.71361
  5 O     0.00000   -0.00725    0.01353
  6 O     0.00000   -0.00267    0.33920
  7 Sn   -0.00000    0.00311    0.71094
  8 Sn   -0.00000    0.01262    0.34779
  9 O    -0.91658    0.05861    0.02898
 10 O     0.91658    0.05861    0.02898
 11 O    -0.00000    0.00435   -0.37280
 12 O    -0.00000    0.00975    0.01410
 13 Sn    0.00000   -0.05111    0.05448
 14 Sn    0.00000   -0.05354    0.01155
 15 O    -0.00844    0.01044   -0.01345
 16 O     0.00844    0.01044   -0.01345
 17 O    -0.00000    0.03868    0.02569
 18 O    -0.00000    0.07912   -0.02576
 19 Sn    0.00000   -0.04046    0.00622
 20 Ir    0.00000   -0.68780    0.54619
 21 O     0.39396   -0.34713   -0.48657
 22 O    -0.39396   -0.34713   -0.48657
 23 O    -0.00000    0.07398   -0.02228
 24 O    -0.00000    0.00043    1.37893
 25 Sn    0.00000   -0.01726   -2.38758
 26 Sn    0.00000   -0.00226    1.40184
 27 O    -2.40914   -0.02108   -0.73082
 28 O     2.40914   -0.02108   -0.73082
 29 O    -0.00000    0.00344   -0.02445
 30 O    -0.00000    0.00581    0.39758
 31 Sn    0.00000   -0.02792    0.70967
 32 Sn    0.00000   -0.10171    0.11333
 33 O    -0.97564   -0.05547    0.02735
 34 O     0.97564   -0.05547    0.02735
 35 O     0.00000   -0.06208   -0.48402
 36 O     0.00000   -0.00187    0.00137
 37 Sn   -0.00000    0.01262   -0.06373
 38 Sn   -0.00000    0.03103   -0.00907
 39 O     0.00560    0.01788   -0.00451
 40 O    -0.00560    0.01788   -0.00451
 41 O     0.00000   -0.03515    0.07225
 42 O     0.00000   -0.02951   -0.00134
 43 Sn    0.00000   -0.03982    0.06009
 44 Sn   -0.00000    0.23529   -0.23293
 45 O    -0.19665   -0.21179    0.29882
 46 O     0.19665   -0.21179    0.29882
 47 O     0.00000   -0.04685   -0.04174
 48 O     0.00000   -0.00253    1.41866
 49 Sn   -0.00000    0.01117   -2.39357
 50 Sn    0.00000   -0.00770    1.44192
 51 O    -2.40866    0.02272   -0.72924
 52 O     2.40866    0.02272   -0.72924
 53 O    -0.00000    0.00315    0.02742
 54 O     0.00000   -0.00336    0.34402
 55 Sn   -0.00000    0.02577    0.72582
 56 Sn   -0.00000    0.07681    0.14413
 57 O    -0.98888   -0.01990    0.07047
 58 O     0.98888   -0.01990    0.07047
 59 O    -0.00000    0.03092   -0.41200
 60 O     0.00000   -0.03113   -0.02455
 61 Sn   -0.00000    0.07425    0.00969
 62 Sn   -0.00000    0.02174    0.04206
 63 O     0.01111   -0.03148   -0.01877
 64 O    -0.01111   -0.03148   -0.01877
 65 O     0.00000   -0.06670   -0.06443
 66 O     0.00000   -0.04400   -0.03597
 67 Sn   -0.00000    0.09067    0.05487
 68 Sn   -0.00000    0.33906    0.07357
 69 O    -0.02538   -0.09252    0.03943
 70 O     0.02538   -0.09252    0.03943
 71 O     0.00000   -0.03906   -0.01497
 72 N    -0.00000    0.13578    0.50047
 73 N    -0.00000    0.00497    0.13989
 74 O    -0.00000    1.33125   -0.67844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.897160   26.513227    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.958070   27.104123    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.266398   24.132429    ( 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  06:16:00  -3.74   +inf  -457.544582    3      1      
iter:   2  06:17:56  -3.63  -2.96  -457.664915    5      1      
iter:   3  06:19:52  -4.32  -2.96  -457.584465    4      1      
iter:   4  06:21:51  -4.68  -3.41  -457.576499    3      1      
iter:   5  06:23:51  -4.43  -3.53  -457.564286    3      1      
iter:   6  06:25:45  -4.89  -4.03  -457.567604    3      1      
iter:   7  06:27:45  -4.79  -3.95  -457.560242    3      1      
iter:   8  06:29:42  -5.56  -4.06  -457.564463    2      1      
iter:   9  06:31:40  -6.02  -4.19  -457.562894    3      1      
iter:  10  06:33:41  -6.33  -4.39  -457.562981    2      1      
iter:  11  06:35:38  -6.35  -4.43  -457.562297    3      1      
iter:  12  06:37:37  -6.52  -4.52  -457.562308    3      1      
iter:  13  06:39:32  -6.86  -4.61  -457.562433    2      1      
iter:  14  06:41:20  -6.86  -4.73  -457.562816    2      1      
iter:  15  06:43:09  -7.03  -5.02  -457.562556    2      1      
iter:  16  06:44:57  -7.70  -5.29  -457.562587    2      1      

Converged after 16 iterations.

Dipole moment: (-61.895854, -50.309211, -0.412288) |e|*Ang

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

Kinetic:       +779.563418
Potential:     -743.664969
External:        +0.000000
XC:            -512.726631
Entropy (-ST):   -0.329714
Local:          +19.430453
--------------------------
Free energy:   -457.727444
Extrapolated:  -457.562587

Fermi level: -6.81517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12672    0.21278
  0   319     -7.12621    0.21274
  0   320     -6.81355    0.11021
  0   321     -6.72815    0.06560

  1   318     -7.14410    0.42847
  1   319     -7.12642    0.42551
  1   320     -6.76150    0.16397
  1   321     -6.64051    0.06599



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41591
  1 Sn   -0.00000    0.00604   -2.42424
  2 Sn   -0.00000    0.01004    1.45347
  3 O    -2.38666   -0.00162   -0.71266
  4 O     2.38666   -0.00162   -0.71266
  5 O     0.00000   -0.00726    0.01334
  6 O     0.00000   -0.00268    0.33886
  7 Sn   -0.00000    0.00316    0.71199
  8 Sn   -0.00000    0.01268    0.34902
  9 O    -0.91659    0.05857    0.02907
 10 O     0.91659    0.05857    0.02907
 11 O    -0.00000    0.00422   -0.37324
 12 O    -0.00000    0.00972    0.01341
 13 Sn    0.00000   -0.05053    0.05518
 14 Sn    0.00000   -0.05268    0.01192
 15 O    -0.00859    0.01014   -0.01354
 16 O     0.00859    0.01014   -0.01354
 17 O    -0.00000    0.03881    0.02553
 18 O    -0.00000    0.07793   -0.02649
 19 Sn    0.00000   -0.03947    0.00572
 20 Ir    0.00000   -0.70783    0.67025
 21 O     0.38404   -0.33611   -0.47961
 22 O    -0.38404   -0.33611   -0.47961
 23 O    -0.00000    0.07281   -0.02306
 24 O    -0.00000    0.00043    1.37988
 25 Sn    0.00000   -0.01726   -2.38632
 26 Sn    0.00000   -0.00226    1.40461
 27 O    -2.40906   -0.02107   -0.72988
 28 O     2.40906   -0.02107   -0.72988
 29 O    -0.00000    0.00345   -0.02463
 30 O    -0.00000    0.00581    0.39721
 31 Sn    0.00000   -0.02788    0.71084
 32 Sn    0.00000   -0.10173    0.11450
 33 O    -0.97562   -0.05549    0.02740
 34 O     0.97562   -0.05549    0.02740
 35 O     0.00000   -0.06197   -0.48450
 36 O     0.00000   -0.00170    0.00067
 37 Sn   -0.00000    0.01244   -0.06120
 38 Sn   -0.00000    0.03032   -0.00818
 39 O     0.00536    0.01795   -0.00492
 40 O    -0.00536    0.01795   -0.00492
 41 O     0.00000   -0.03423    0.07026
 42 O     0.00000   -0.02891   -0.00267
 43 Sn    0.00000   -0.03919    0.05918
 44 Sn   -0.00000    0.23149   -0.23402
 45 O    -0.19425   -0.21120    0.29379
 46 O     0.19425   -0.21120    0.29379
 47 O     0.00000   -0.04596   -0.04271
 48 O     0.00000   -0.00252    1.41960
 49 Sn   -0.00000    0.01116   -2.39231
 50 Sn    0.00000   -0.00770    1.44467
 51 O    -2.40859    0.02273   -0.72829
 52 O     2.40859    0.02273   -0.72829
 53 O    -0.00000    0.00315    0.02724
 54 O     0.00000   -0.00336    0.34370
 55 Sn   -0.00000    0.02567    0.72700
 56 Sn   -0.00000    0.07676    0.14504
 57 O    -0.98889   -0.01984    0.07058
 58 O     0.98889   -0.01984    0.07058
 59 O    -0.00000    0.03097   -0.41236
 60 O     0.00000   -0.03112   -0.02466
 61 Sn   -0.00000    0.07314    0.01025
 62 Sn   -0.00000    0.02154    0.04201
 63 O     0.01105   -0.03114   -0.01905
 64 O    -0.01105   -0.03114   -0.01905
 65 O     0.00000   -0.06600   -0.06421
 66 O     0.00000   -0.04352   -0.03676
 67 Sn   -0.00000    0.08907    0.05334
 68 Sn   -0.00000    0.33488    0.07211
 69 O    -0.02463   -0.09145    0.03689
 70 O     0.02463   -0.09145    0.03689
 71 O     0.00000   -0.03870   -0.01607
 72 N     0.00000   -0.38072    0.84491
 73 N    -0.00000    0.51635   -0.18226
 74 O    -0.00000    1.31888   -0.82842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.893827   26.513966    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.958423   27.100850    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.270852   24.137952    ( 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  07:12:09  -3.71   +inf  -457.569363    4      1      
iter:   2  07:14:06  -4.61  -3.59  -457.562176    3      1      
iter:   3  07:16:02  -5.07  -3.66  -457.565743    3      1      
iter:   4  07:17:59  -4.96  -3.80  -457.563702    3      1      
iter:   5  07:19:57  -4.84  -3.94  -457.565231    3      1      
iter:   6  07:21:52  -4.85  -4.22  -457.564746    3      1      
iter:   7  07:23:51  -5.43  -4.22  -457.563760    3      1      
iter:   8  07:25:49  -6.06  -4.33  -457.563307    2      1      
iter:   9  07:27:47  -6.12  -4.45  -457.564044    3      1      
iter:  10  07:29:47  -6.45  -4.72  -457.563681    2      1      
iter:  11  07:31:51  -6.60  -4.66  -457.564009    3      1      
iter:  12  07:33:49  -6.96  -4.86  -457.563727    2      1      
iter:  13  07:35:45  -7.15  -4.99  -457.563901    2      1      
iter:  14  07:37:44  -7.63  -5.26  -457.563872    2      1      

Converged after 14 iterations.

Dipole moment: (-61.895859, -50.300403, -0.418392) |e|*Ang

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

Kinetic:       +780.002431
Potential:     -744.001433
External:        +0.000000
XC:            -512.834891
Entropy (-ST):   -0.330136
Local:          +19.435090
--------------------------
Free energy:   -457.728940
Extrapolated:  -457.563872

Fermi level: -6.82047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13171    0.21276
  0   319     -7.13120    0.21271
  0   320     -6.81800    0.10974
  0   321     -6.73425    0.06597

  1   318     -7.14909    0.42842
  1   319     -7.13141    0.42546
  1   320     -6.76751    0.16471
  1   321     -6.64515    0.06562



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41391
  1 Sn   -0.00000    0.00604   -2.42473
  2 Sn   -0.00000    0.01005    1.45143
  3 O    -2.38657   -0.00162   -0.71402
  4 O     2.38657   -0.00162   -0.71402
  5 O     0.00000   -0.00728    0.01258
  6 O     0.00000   -0.00270    0.33797
  7 Sn   -0.00000    0.00323    0.71259
  8 Sn   -0.00000    0.01274    0.35029
  9 O    -0.91663    0.05853    0.02849
 10 O     0.91663    0.05853    0.02849
 11 O    -0.00000    0.00408   -0.37398
 12 O    -0.00000    0.00964    0.01258
 13 Sn    0.00000   -0.04969    0.05588
 14 Sn    0.00000   -0.05184    0.01296
 15 O    -0.00881    0.00996   -0.01342
 16 O     0.00881    0.00996   -0.01342
 17 O    -0.00000    0.03935    0.02502
 18 O    -0.00000    0.07665   -0.02628
 19 Sn    0.00000   -0.03882    0.01105
 20 Ir    0.00000   -0.73083    0.81718
 21 O     0.37395   -0.32570   -0.46458
 22 O    -0.37395   -0.32570   -0.46458
 23 O    -0.00000    0.07108   -0.01843
 24 O    -0.00000    0.00043    1.37787
 25 Sn    0.00000   -0.01726   -2.38680
 26 Sn    0.00000   -0.00227    1.40257
 27 O    -2.40897   -0.02107   -0.73124
 28 O     2.40897   -0.02107   -0.73124
 29 O    -0.00000    0.00346   -0.02540
 30 O    -0.00000    0.00582    0.39632
 31 Sn    0.00000   -0.02787    0.71157
 32 Sn    0.00000   -0.10186    0.11583
 33 O    -0.97563   -0.05551    0.02679
 34 O     0.97563   -0.05551    0.02679
 35 O     0.00000   -0.06186   -0.48532
 36 O     0.00000   -0.00160   -0.00045
 37 Sn   -0.00000    0.01204   -0.05851
 38 Sn   -0.00000    0.02981   -0.00676
 39 O     0.00504    0.01784   -0.00520
 40 O    -0.00504    0.01784   -0.00520
 41 O     0.00000   -0.03332    0.06807
 42 O     0.00000   -0.02848   -0.00294
 43 Sn    0.00000   -0.03824    0.06382
 44 Sn   -0.00000    0.22632   -0.22512
 45 O    -0.19110   -0.20895    0.29538
 46 O     0.19110   -0.20895    0.29538
 47 O     0.00000   -0.04566   -0.03876
 48 O     0.00000   -0.00253    1.41761
 49 Sn   -0.00000    0.01116   -2.39280
 50 Sn    0.00000   -0.00770    1.44263
 51 O    -2.40850    0.02272   -0.72966
 52 O     2.40850    0.02272   -0.72966
 53 O    -0.00000    0.00315    0.02647
 54 O     0.00000   -0.00335    0.34285
 55 Sn   -0.00000    0.02557    0.72756
 56 Sn   -0.00000    0.07680    0.14607
 57 O    -0.98891   -0.01978    0.06996
 58 O     0.98891   -0.01978    0.06996
 59 O    -0.00000    0.03101   -0.41303
 60 O     0.00000   -0.03102   -0.02516
 61 Sn   -0.00000    0.07202    0.01152
 62 Sn   -0.00000    0.02117    0.04247
 63 O     0.01091   -0.03075   -0.01912
 64 O    -0.01091   -0.03075   -0.01912
 65 O     0.00000   -0.06526   -0.06425
 66 O     0.00000   -0.04274   -0.03630
 67 Sn   -0.00000    0.08746    0.05809
 68 Sn   -0.00000    0.33183    0.08120
 69 O    -0.02475   -0.09036    0.04028
 70 O     0.02475   -0.09036    0.04028
 71 O     0.00000   -0.03738   -0.01202
 72 N    -0.00000    0.26015    0.46062
 73 N     0.00000   -0.11254    0.21593
 74 O    -0.00000    1.30492   -1.00600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.894801   26.511710    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.954086   27.100013    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.275277   24.143440    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:03:40  -3.61   +inf  -457.546597    3      1      
iter:   2  08:05:35  -3.47  -2.88  -457.697793    5      1      
iter:   3  08:07:33  -4.13  -2.86  -457.590258    4      1      
iter:   4  08:09:32  -4.46  -3.31  -457.579665    3      1      
iter:   5  08:11:29  -4.25  -3.44  -457.562531    3      1      
iter:   6  08:13:29  -4.79  -3.97  -457.570660    3      1      
iter:   7  08:15:26  -4.57  -3.74  -457.556723    3      1      
iter:   8  08:17:23  -5.29  -3.89  -457.562402    2      1      
iter:   9  08:19:23  -5.63  -4.15  -457.560246    3      1      
iter:  10  08:21:20  -5.89  -4.26  -457.561680    2      1      
iter:  11  08:23:19  -6.29  -4.34  -457.560785    3      1      
iter:  12  08:25:17  -6.32  -4.45  -457.560622    3      1      
iter:  13  08:27:11  -6.46  -4.53  -457.561146    3      1      
iter:  14  08:29:01  -7.00  -4.85  -457.561271    2      1      
iter:  15  08:30:51  -7.13  -4.88  -457.561048    2      1      
iter:  16  08:32:43  -7.49  -5.06  -457.561180    2      1      

Converged after 16 iterations.

Dipole moment: (-61.895619, -50.310100, -0.422505) |e|*Ang

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

Kinetic:       +778.808108
Potential:     -743.031512
External:        +0.000000
XC:            -512.606500
Entropy (-ST):   -0.330187
Local:          +19.433818
--------------------------
Free energy:   -457.726273
Extrapolated:  -457.561180

Fermi level: -6.82379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13530    0.21278
  0   319     -7.13479    0.21273
  0   320     -6.82064    0.10936
  0   321     -6.73842    0.06637

  1   318     -7.15264    0.42846
  1   319     -7.13501    0.42551
  1   320     -6.77152    0.16544
  1   321     -6.64755    0.06511



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.41618
  1 Sn   -0.00000    0.00604   -2.42279
  2 Sn   -0.00000    0.01005    1.45515
  3 O    -2.38694   -0.00162   -0.71288
  4 O     2.38694   -0.00162   -0.71288
  5 O     0.00000   -0.00727    0.01207
  6 O     0.00000   -0.00270    0.33738
  7 Sn   -0.00000    0.00328    0.71392
  8 Sn   -0.00000    0.01279    0.35154
  9 O    -0.91670    0.05851    0.02854
 10 O     0.91670    0.05851    0.02854
 11 O    -0.00000    0.00395   -0.37471
 12 O    -0.00000    0.00962    0.01179
 13 Sn    0.00000   -0.04904    0.05645
 14 Sn    0.00000   -0.05098    0.01368
 15 O    -0.00900    0.00968   -0.01363
 16 O     0.00900    0.00968   -0.01363
 17 O    -0.00000    0.03945    0.02369
 18 O    -0.00000    0.07537   -0.02678
 19 Sn    0.00000   -0.03803    0.00781
 20 Ir    0.00000   -0.75229    0.94971
 21 O     0.36291   -0.31366   -0.45685
 22 O    -0.36291   -0.31366   -0.45685
 23 O    -0.00000    0.06977   -0.02283
 24 O    -0.00000    0.00043    1.38016
 25 Sn    0.00000   -0.01725   -2.38486
 26 Sn    0.00000   -0.00227    1.40631
 27 O    -2.40934   -0.02108   -0.73010
 28 O     2.40934   -0.02108   -0.73010
 29 O    -0.00000    0.00346   -0.02590
 30 O    -0.00000    0.00582    0.39568
 31 Sn    0.00000   -0.02781    0.71298
 32 Sn    0.00000   -0.10185    0.11706
 33 O    -0.97568   -0.05555    0.02680
 34 O     0.97568   -0.05555    0.02680
 35 O     0.00000   -0.06177   -0.48612
 36 O     0.00000   -0.00142   -0.00136
 37 Sn   -0.00000    0.01165   -0.05580
 38 Sn   -0.00000    0.02912   -0.00539
 39 O     0.00478    0.01784   -0.00580
 40 O    -0.00478    0.01784   -0.00580
 41 O     0.00000   -0.03242    0.06625
 42 O     0.00000   -0.02791   -0.00381
 43 Sn    0.00000   -0.03737    0.05993
 44 Sn   -0.00000    0.22279   -0.23078
 45 O    -0.18814   -0.20778    0.28865
 46 O     0.18814   -0.20778    0.28865
 47 O     0.00000   -0.04436   -0.04277
 48 O     0.00000   -0.00249    1.41987
 49 Sn   -0.00000    0.01116   -2.39084
 50 Sn    0.00000   -0.00770    1.44633
 51 O    -2.40887    0.02274   -0.72851
 52 O     2.40887    0.02274   -0.72851
 53 O    -0.00000    0.00314    0.02597
 54 O     0.00000   -0.00335    0.34227
 55 Sn   -0.00000    0.02546    0.72901
 56 Sn   -0.00000    0.07674    0.14700
 57 O    -0.98897   -0.01972    0.07002
 58 O     0.98897   -0.01972    0.07002
 59 O    -0.00000    0.03108   -0.41369
 60 O     0.00000   -0.03100   -0.02547
 61 Sn   -0.00000    0.07089    0.01232
 62 Sn   -0.00000    0.02095    0.04287
 63 O     0.01083   -0.03038   -0.01955
 64 O    -0.01083   -0.03038   -0.01955
 65 O     0.00000   -0.06453   -0.06394
 66 O     0.00000   -0.04213   -0.03644
 67 Sn   -0.00000    0.08597    0.05350
 68 Sn   -0.00000    0.32767    0.07601
 69 O    -0.02376   -0.08927    0.03604
 70 O     0.02376   -0.08927    0.03604
 71 O     0.00000   -0.03743   -0.01638
 72 N     0.00000   -0.36160    0.87807
 73 N    -0.00000    0.49350   -0.18657
 74 O    -0.00000    1.29221   -1.18411

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.892851   26.510809    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.951900   27.096928    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.279339   24.148674    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:52:44  -3.93   +inf  -457.541047    3      1      
iter:   2  08:54:38  -4.20  -3.32  -457.595718    4      1      
iter:   3  08:56:36  -4.71  -3.29  -457.561751    4      1      
iter:   4  08:58:33  -4.93  -3.98  -457.556939    3      1      
iter:   5  09:00:29  -5.58  -4.18  -457.559319    3      1      
iter:   6  09:02:27  -5.62  -4.41  -457.558871    3      1      
iter:   7  09:04:27  -5.81  -4.66  -457.558475    2      1      
iter:   8  09:06:23  -6.33  -4.62  -457.558891    2      1      
iter:   9  09:08:21  -6.94  -4.85  -457.558892    2      1      
iter:  10  09:10:18  -7.11  -4.90  -457.559000    2      1      
iter:  11  09:12:16  -7.42  -5.08  -457.558878    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895610, -50.312094, -0.429119) |e|*Ang

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

Kinetic:       +778.640178
Potential:     -742.888389
External:        +0.000000
XC:            -512.581704
Entropy (-ST):   -0.330742
Local:          +19.436408
--------------------------
Free energy:   -457.724249
Extrapolated:  -457.558878

Fermi level: -6.82950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14053    0.21274
  0   319     -7.14002    0.21269
  0   320     -6.82548    0.10888
  0   321     -6.74489    0.06672

  1   318     -7.15788    0.42839
  1   319     -7.14023    0.42542
  1   320     -6.77794    0.16618
  1   321     -6.65269    0.06479



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41459
  1 Sn   -0.00000    0.00604   -2.42276
  2 Sn   -0.00000    0.01005    1.45381
  3 O    -2.38643   -0.00162   -0.71406
  4 O     2.38643   -0.00162   -0.71406
  5 O     0.00000   -0.00731    0.01088
  6 O     0.00000   -0.00272    0.33615
  7 Sn   -0.00000    0.00334    0.71461
  8 Sn   -0.00000    0.01283    0.35310
  9 O    -0.91675    0.05847    0.02762
 10 O     0.91675    0.05847    0.02762
 11 O    -0.00000    0.00382   -0.37610
 12 O    -0.00000    0.00952    0.01048
 13 Sn    0.00000   -0.04816    0.05683
 14 Sn    0.00000   -0.05024    0.01499
 15 O    -0.00934    0.00945   -0.01397
 16 O     0.00934    0.00945   -0.01397
 17 O    -0.00000    0.04028    0.02181
 18 O    -0.00000    0.07410   -0.02652
 19 Sn    0.00000   -0.03755    0.01058
 20 Ir    0.00000   -0.77359    1.08123
 21 O     0.35310   -0.30401   -0.44091
 22 O    -0.35310   -0.30401   -0.44091
 23 O    -0.00000    0.06806   -0.02150
 24 O    -0.00000    0.00043    1.37856
 25 Sn    0.00000   -0.01724   -2.38482
 26 Sn    0.00000   -0.00227    1.40498
 27 O    -2.40883   -0.02107   -0.73129
 28 O     2.40883   -0.02107   -0.73129
 29 O    -0.00000    0.00348   -0.02708
 30 O    -0.00000    0.00584    0.39446
 31 Sn    0.00000   -0.02779    0.71381
 32 Sn    0.00000   -0.10193    0.11867
 33 O    -0.97571   -0.05557    0.02582
 34 O     0.97571   -0.05557    0.02582
 35 O     0.00000   -0.06165   -0.48754
 36 O     0.00000   -0.00125   -0.00298
 37 Sn   -0.00000    0.01101   -0.05323
 38 Sn   -0.00000    0.02870   -0.00374
 39 O     0.00435    0.01777   -0.00661
 40 O    -0.00435    0.01777   -0.00661
 41 O     0.00000   -0.03141    0.06420
 42 O     0.00000   -0.02745   -0.00390
 43 Sn    0.00000   -0.03645    0.06183
 44 Sn   -0.00000    0.21856   -0.22645
 45 O    -0.18440   -0.20481    0.28926
 46 O     0.18440   -0.20481    0.28926
 47 O     0.00000   -0.04370   -0.04155
 48 O     0.00000   -0.00254    1.41830
 49 Sn   -0.00000    0.01115   -2.39082
 50 Sn    0.00000   -0.00770    1.44498
 51 O    -2.40836    0.02273   -0.72970
 52 O     2.40836    0.02273   -0.72970
 53 O    -0.00000    0.00316    0.02481
 54 O     0.00000   -0.00335    0.34107
 55 Sn   -0.00000    0.02537    0.72969
 56 Sn   -0.00000    0.07676    0.14837
 57 O    -0.98901   -0.01967    0.06906
 58 O     0.98901   -0.01967    0.06906
 59 O    -0.00000    0.03111   -0.41495
 60 O     0.00000   -0.03095   -0.02649
 61 Sn   -0.00000    0.06995    0.01381
 62 Sn   -0.00000    0.02059    0.04368
 63 O     0.01064   -0.02997   -0.02000
 64 O    -0.01064   -0.02997   -0.02000
 65 O     0.00000   -0.06400   -0.06408
 66 O     0.00000   -0.04136   -0.03563
 67 Sn   -0.00000    0.08472    0.05528
 68 Sn   -0.00000    0.32543    0.08148
 69 O    -0.02356   -0.08826    0.03758
 70 O     0.02356   -0.08826    0.03758
 71 O     0.00000   -0.03657   -0.01527
 72 N     0.00000   -0.23459    0.81843
 73 N    -0.00000    0.36064   -0.13545
 74 O    -0.00000    1.29636   -1.36077

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.889771   26.509587    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.949440   27.092188    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.282704   24.153173    ( 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  09:37:14  -3.85   +inf  -457.549103    3      1      
iter:   2  09:39:14  -4.65  -3.67  -457.565317    3      1      
iter:   3  09:41:10  -5.15  -3.70  -457.554407    3      1      
iter:   4  09:43:10  -5.23  -4.05  -457.555509    3      1      
iter:   5  09:45:07  -5.32  -4.27  -457.557175    3      1      
iter:   6  09:47:07  -5.35  -4.41  -457.556202    3      1      
iter:   7  09:49:06  -6.08  -4.51  -457.555974    2      1      
iter:   8  09:51:02  -6.72  -4.65  -457.555774    2      1      
iter:   9  09:53:00  -6.87  -4.77  -457.555668    2      1      
iter:  10  09:54:56  -6.81  -4.86  -457.555630    3      1      
iter:  11  09:56:46  -6.94  -4.93  -457.555801    2      1      
iter:  12  09:58:34  -7.65  -5.11  -457.555747    2      1      

Converged after 12 iterations.

Dipole moment: (-61.895544, -50.317040, -0.432907) |e|*Ang

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

Kinetic:       +778.698517
Potential:     -742.919637
External:        +0.000000
XC:            -512.608620
Entropy (-ST):   -0.331195
Local:          +19.439590
--------------------------
Free energy:   -457.721344
Extrapolated:  -457.555747

Fermi level: -6.83302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14371    0.21271
  0   319     -7.14320    0.21266
  0   320     -6.82831    0.10849
  0   321     -6.74901    0.06700

  1   318     -7.16105    0.42833
  1   319     -7.14342    0.42536
  1   320     -6.78203    0.16676
  1   321     -6.65579    0.06455



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41393
  1 Sn   -0.00000    0.00605   -2.42310
  2 Sn   -0.00000    0.01006    1.45296
  3 O    -2.38694   -0.00162   -0.71464
  4 O     2.38694   -0.00162   -0.71464
  5 O     0.00000   -0.00730    0.01104
  6 O     0.00000   -0.00273    0.33620
  7 Sn   -0.00000    0.00337    0.71488
  8 Sn   -0.00000    0.01288    0.35356
  9 O    -0.91665    0.05843    0.02761
 10 O     0.91665    0.05843    0.02761
 11 O    -0.00000    0.00372   -0.37631
 12 O    -0.00000    0.00947    0.00991
 13 Sn    0.00000   -0.04772    0.05787
 14 Sn    0.00000   -0.04962    0.01576
 15 O    -0.00940    0.00928   -0.01405
 16 O     0.00940    0.00928   -0.01405
 17 O    -0.00000    0.04024    0.02148
 18 O    -0.00000    0.07314   -0.02690
 19 Sn    0.00000   -0.03717    0.01226
 20 Ir    0.00000   -0.78647    1.19130
 21 O     0.34606   -0.29648   -0.43339
 22 O    -0.34606   -0.29648   -0.43339
 23 O    -0.00000    0.06695   -0.02051
 24 O    -0.00000    0.00043    1.37789
 25 Sn    0.00000   -0.01725   -2.38515
 26 Sn    0.00000   -0.00228    1.40415
 27 O    -2.40934   -0.02107   -0.73187
 28 O     2.40934   -0.02107   -0.73187
 29 O    -0.00000    0.00348   -0.02693
 30 O    -0.00000    0.00584    0.39450
 31 Sn    0.00000   -0.02776    0.71417
 32 Sn    0.00000   -0.10199    0.11923
 33 O    -0.97558   -0.05558    0.02579
 34 O     0.97558   -0.05558    0.02579
 35 O     0.00000   -0.06157   -0.48784
 36 O     0.00000   -0.00120   -0.00373
 37 Sn   -0.00000    0.01121   -0.05103
 38 Sn   -0.00000    0.02828   -0.00263
 39 O     0.00421    0.01776   -0.00695
 40 O    -0.00421    0.01776   -0.00695
 41 O     0.00000   -0.03079    0.06215
 42 O     0.00000   -0.02720   -0.00482
 43 Sn    0.00000   -0.03565    0.06327
 44 Sn   -0.00000    0.21447   -0.22195
 45 O    -0.18252   -0.20338    0.28868
 46 O     0.18252   -0.20338    0.28868
 47 O     0.00000   -0.04327   -0.04072
 48 O     0.00000   -0.00253    1.41764
 49 Sn   -0.00000    0.01115   -2.39116
 50 Sn    0.00000   -0.00770    1.44413
 51 O    -2.40887    0.02273   -0.73028
 52 O     2.40887    0.02273   -0.73028
 53 O    -0.00000    0.00315    0.02495
 54 O     0.00000   -0.00334    0.34115
 55 Sn   -0.00000    0.02531    0.72998
 56 Sn   -0.00000    0.07676    0.14868
 57 O    -0.98890   -0.01962    0.06903
 58 O     0.98890   -0.01962    0.06903
 59 O    -0.00000    0.03114   -0.41515
 60 O     0.00000   -0.03087   -0.02679
 61 Sn   -0.00000    0.06903    0.01491
 62 Sn   -0.00000    0.02039    0.04400
 63 O     0.01068   -0.02971   -0.02022
 64 O    -0.01068   -0.02971   -0.02022
 65 O     0.00000   -0.06335   -0.06443
 66 O     0.00000   -0.04074   -0.03608
 67 Sn   -0.00000    0.08344    0.05721
 68 Sn   -0.00000    0.32245    0.08532
 69 O    -0.02372   -0.08745    0.03846
 70 O     0.02372   -0.08745    0.03846
 71 O     0.00000   -0.03590   -0.01444
 72 N    -0.00000    0.05278    0.64964
 73 N    -0.00000    0.07910    0.02100
 74 O    -0.00000    1.30228   -1.51601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.888062   26.505880    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.943781   27.086988    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.285024   24.156536    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:19:33  -3.69   +inf  -457.533078    3      1      
iter:   2  10:21:28  -4.04  -3.21  -457.596560    4      1      
iter:   3  10:23:26  -4.66  -3.21  -457.557315    4      1      
iter:   4  10:25:23  -4.77  -3.72  -457.550326    3      1      
iter:   5  10:27:22  -5.05  -4.01  -457.551309    3      1      
iter:   6  10:29:20  -5.11  -4.17  -457.549307    3      1      
iter:   7  10:31:15  -5.43  -4.36  -457.549266    3      1      
iter:   8  10:33:13  -5.87  -4.35  -457.550175    3      1      
iter:   9  10:35:11  -6.60  -4.51  -457.549981    2      1      
iter:  10  10:37:06  -6.61  -4.56  -457.550164    2      1      
iter:  11  10:39:05  -6.68  -4.76  -457.549788    3      1      
iter:  12  10:41:22  -7.02  -4.90  -457.549899    2      1      
iter:  13  10:43:19  -7.28  -5.02  -457.549833    2      1      
iter:  14  10:45:17  -7.42  -5.15  -457.549793    2      1      

Converged after 14 iterations.

Dipole moment: (-61.895371, -50.336654, -0.434859) |e|*Ang

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

Kinetic:       +778.108460
Potential:     -742.435416
External:        +0.000000
XC:            -512.496721
Entropy (-ST):   -0.331435
Local:          +19.439600
--------------------------
Free energy:   -457.715511
Extrapolated:  -457.549793

Fermi level: -6.83455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14508    0.21269
  0   319     -7.14457    0.21264
  0   320     -6.82942    0.10826
  0   321     -6.75099    0.06722

  1   318     -7.16242    0.42831
  1   319     -7.14479    0.42533
  1   320     -6.78395    0.16718
  1   321     -6.65694    0.06435



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41484
  1 Sn   -0.00000    0.00605   -2.42134
  2 Sn   -0.00000    0.01006    1.45652
  3 O    -2.38652   -0.00162   -0.71320
  4 O     2.38652   -0.00162   -0.71320
  5 O     0.00000   -0.00731    0.01079
  6 O     0.00000   -0.00273    0.33568
  7 Sn   -0.00000    0.00340    0.71591
  8 Sn   -0.00000    0.01291    0.35471
  9 O    -0.91673    0.05844    0.02763
 10 O     0.91673    0.05844    0.02763
 11 O    -0.00000    0.00365   -0.37669
 12 O    -0.00000    0.00948    0.00975
 13 Sn    0.00000   -0.04750    0.05809
 14 Sn    0.00000   -0.04914    0.01576
 15 O    -0.00952    0.00910   -0.01412
 16 O     0.00952    0.00910   -0.01412
 17 O    -0.00000    0.03995    0.02162
 18 O    -0.00000    0.07255   -0.02709
 19 Sn    0.00000   -0.03627    0.01052
 20 Ir    0.00000   -0.79449    1.26019
 21 O     0.34055   -0.28960   -0.43071
 22 O    -0.34055   -0.28960   -0.43071
 23 O    -0.00000    0.06631   -0.02219
 24 O    -0.00000    0.00043    1.37880
 25 Sn    0.00000   -0.01726   -2.38339
 26 Sn    0.00000   -0.00227    1.40770
 27 O    -2.40892   -0.02108   -0.73044
 28 O     2.40892   -0.02108   -0.73044
 29 O    -0.00000    0.00348   -0.02717
 30 O    -0.00000    0.00584    0.39395
 31 Sn    0.00000   -0.02773    0.71524
 32 Sn    0.00000   -0.10196    0.12032
 33 O    -0.97565   -0.05562    0.02579
 34 O     0.97565   -0.05562    0.02579
 35 O     0.00000   -0.06153   -0.48823
 36 O     0.00000   -0.00110   -0.00404
 37 Sn   -0.00000    0.01124   -0.04980
 38 Sn   -0.00000    0.02782   -0.00227
 39 O     0.00406    0.01781   -0.00715
 40 O    -0.00406    0.01781   -0.00715
 41 O     0.00000   -0.03029    0.06133
 42 O     0.00000   -0.02677   -0.00532
 43 Sn    0.00000   -0.03557    0.06105
 44 Sn   -0.00000    0.21275   -0.22632
 45 O    -0.18121   -0.20386    0.28420
 46 O     0.18121   -0.20386    0.28420
 47 O     0.00000   -0.04262   -0.04240
 48 O     0.00000   -0.00253    1.41854
 49 Sn   -0.00000    0.01116   -2.38938
 50 Sn    0.00000   -0.00771    1.44767
 51 O    -2.40845    0.02273   -0.72884
 52 O     2.40845    0.02273   -0.72884
 53 O    -0.00000    0.00316    0.02472
 54 O     0.00000   -0.00333    0.34063
 55 Sn   -0.00000    0.02524    0.73113
 56 Sn   -0.00000    0.07669    0.14963
 57 O    -0.98897   -0.01959    0.06906
 58 O     0.98897   -0.01959    0.06906
 59 O    -0.00000    0.03119   -0.41550
 60 O     0.00000   -0.03087   -0.02679
 61 Sn   -0.00000    0.06842    0.01486
 62 Sn   -0.00000    0.02033    0.04379
 63 O     0.01056   -0.02953   -0.02041
 64 O    -0.01056   -0.02953   -0.02041
 65 O     0.00000   -0.06299   -0.06405
 66 O     0.00000   -0.04065   -0.03633
 67 Sn   -0.00000    0.08252    0.05430
 68 Sn   -0.00000    0.31992    0.08115
 69 O    -0.02274   -0.08684    0.03555
 70 O     0.02274   -0.08684    0.03555
 71 O     0.00000   -0.03588   -0.01613
 72 N     0.00000   -0.25902    0.83934
 73 N    -0.00000    0.44333   -0.16399
 74 O    -0.00000    1.29846   -1.61597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.880055   26.503451    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.942531   27.076498    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.285871   24.158624    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:59:32  -3.19   +inf  -457.608464    4      1      
iter:   2  11:01:30  -3.79  -3.01  -457.524702    3      1      
iter:   3  11:03:25  -4.25  -3.02  -457.556496    4      1      
iter:   4  11:05:24  -4.51  -3.47  -457.544336    2      1      
iter:   5  11:07:22  -4.36  -3.60  -457.544198    3      1      
iter:   6  11:09:19  -4.20  -3.90  -457.545273    4      1      
iter:   7  11:11:17  -4.80  -3.83  -457.540734    2      1      
iter:   8  11:13:13  -5.23  -3.99  -457.540585    3      1      
iter:   9  11:15:11  -5.44  -4.12  -457.540248    3      1      
iter:  10  11:17:10  -5.69  -4.23  -457.541166    3      1      
iter:  11  11:19:04  -5.93  -4.42  -457.541205    3      1      
iter:  12  11:21:01  -6.36  -4.51  -457.541265    3      1      
iter:  13  11:23:00  -6.50  -4.58  -457.541027    2      1      
iter:  14  11:24:55  -6.80  -4.90  -457.541019    2      1      
iter:  15  11:26:54  -7.11  -4.99  -457.540996    2      1      
iter:  16  11:28:51  -7.59  -5.22  -457.541095    2      1      

Converged after 16 iterations.

Dipole moment: (-61.895435, -50.340851, -0.437688) |e|*Ang

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

Kinetic:       +779.617869
Potential:     -743.632721
External:        +0.000000
XC:            -512.805785
Entropy (-ST):   -0.331379
Local:          +19.445231
--------------------------
Free energy:   -457.706784
Extrapolated:  -457.541095

Fermi level: -6.83682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14765    0.21272
  0   319     -7.14715    0.21267
  0   320     -6.83150    0.10816
  0   321     -6.75326    0.06721

  1   318     -7.16497    0.42835
  1   319     -7.14738    0.42539
  1   320     -6.78614    0.16709
  1   321     -6.65920    0.06434



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.41347
  1 Sn   -0.00000    0.00604   -2.42214
  2 Sn   -0.00000    0.01006    1.45438
  3 O    -2.38664   -0.00162   -0.71470
  4 O     2.38664   -0.00162   -0.71470
  5 O     0.00000   -0.00731    0.01011
  6 O     0.00000   -0.00273    0.33525
  7 Sn   -0.00000    0.00343    0.71592
  8 Sn   -0.00000    0.01293    0.35476
  9 O    -0.91680    0.05843    0.02735
 10 O     0.91680    0.05843    0.02735
 11 O    -0.00000    0.00363   -0.37691
 12 O    -0.00000    0.00950    0.00956
 13 Sn    0.00000   -0.04732    0.05847
 14 Sn    0.00000   -0.04895    0.01633
 15 O    -0.00962    0.00908   -0.01413
 16 O     0.00962    0.00908   -0.01413
 17 O    -0.00000    0.03948    0.02097
 18 O    -0.00000    0.07228   -0.02734
 19 Sn    0.00000   -0.03590    0.01556
 20 Ir    0.00000   -0.80083    1.31923
 21 O     0.33824   -0.28683   -0.42402
 22 O    -0.33824   -0.28683   -0.42402
 23 O    -0.00000    0.06570   -0.01636
 24 O    -0.00000    0.00043    1.37742
 25 Sn    0.00000   -0.01725   -2.38418
 26 Sn    0.00000   -0.00228    1.40555
 27 O    -2.40904   -0.02107   -0.73194
 28 O     2.40904   -0.02107   -0.73194
 29 O    -0.00000    0.00349   -0.02785
 30 O    -0.00000    0.00585    0.39354
 31 Sn    0.00000   -0.02774    0.71530
 32 Sn    0.00000   -0.10202    0.12052
 33 O    -0.97570   -0.05562    0.02549
 34 O     0.97570   -0.05562    0.02549
 35 O     0.00000   -0.06150   -0.48846
 36 O     0.00000   -0.00109   -0.00444
 37 Sn   -0.00000    0.01116   -0.04891
 38 Sn   -0.00000    0.02781   -0.00164
 39 O     0.00399    0.01774   -0.00720
 40 O    -0.00399    0.01774   -0.00720
 41 O     0.00000   -0.03012    0.06028
 42 O     0.00000   -0.02669   -0.00573
 43 Sn    0.00000   -0.03546    0.06576
 44 Sn   -0.00000    0.21101   -0.21855
 45 O    -0.18042   -0.20363    0.28752
 46 O     0.18042   -0.20363    0.28752
 47 O     0.00000   -0.04313   -0.03766
 48 O     0.00000   -0.00252    1.41717
 49 Sn   -0.00000    0.01116   -2.39019
 50 Sn    0.00000   -0.00770    1.44553
 51 O    -2.40858    0.02272   -0.73034
 52 O     2.40858    0.02272   -0.73034
 53 O    -0.00000    0.00315    0.02403
 54 O     0.00000   -0.00334    0.34022
 55 Sn   -0.00000    0.02523    0.73108
 56 Sn   -0.00000    0.07673    0.14978
 57 O    -0.98901   -0.01958    0.06875
 58 O     0.98901   -0.01958    0.06875
 59 O    -0.00000    0.03117   -0.41571
 60 O     0.00000   -0.03083   -0.02705
 61 Sn   -0.00000    0.06818    0.01544
 62 Sn   -0.00000    0.02016    0.04416
 63 O     0.01048   -0.02945   -0.02041
 64 O    -0.01048   -0.02945   -0.02041
 65 O     0.00000   -0.06291   -0.06464
 66 O     0.00000   -0.04048   -0.03656
 67 Sn   -0.00000    0.08203    0.05899
 68 Sn   -0.00000    0.31980    0.08916
 69 O    -0.02290   -0.08660    0.03873
 70 O     0.02290   -0.08660    0.03873
 71 O     0.00000   -0.03494   -0.01109
 72 N    -0.00000    1.00049    0.10137
 73 N     0.00000   -0.75786    0.63693
 74 O    -0.00000    1.29408   -1.69807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.878789   26.493940    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.932522   27.068730    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.284530   24.158790    ( 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  11:44:06  -3.14   +inf  -457.526376    4      1      
iter:   2  11:46:03  -3.43  -2.86  -457.671029    5      1      
iter:   3  11:48:02  -4.06  -2.86  -457.569203    4      1      
iter:   4  11:49:58  -4.29  -3.26  -457.555375    3      1      
iter:   5  11:51:57  -4.19  -3.40  -457.537810    3      1      
iter:   6  11:53:54  -4.35  -3.87  -457.549365    3      1      
iter:   7  11:55:50  -4.42  -3.55  -457.529418    3      1      
iter:   8  11:57:48  -4.90  -3.75  -457.537811    3      1      
iter:   9  11:59:46  -5.45  -3.97  -457.534592    3      1      
iter:  10  12:01:46  -5.90  -4.19  -457.535641    3      1      
iter:  11  12:03:45  -5.93  -4.20  -457.534092    3      1      
iter:  12  12:05:43  -6.26  -4.34  -457.534259    3      1      
iter:  13  12:07:43  -6.07  -4.41  -457.535156    3      1      
iter:  14  12:09:41  -6.52  -4.66  -457.535269    2      1      
iter:  15  12:11:42  -6.79  -4.73  -457.534931    2      1      
iter:  16  12:13:42  -7.44  -4.98  -457.534961    2      1      

Converged after 16 iterations.

Dipole moment: (-61.895269, -50.385342, -0.436503) |e|*Ang

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

Kinetic:       +778.293067
Potential:     -742.567956
External:        +0.000000
XC:            -512.535395
Entropy (-ST):   -0.331317
Local:          +19.440982
--------------------------
Free energy:   -457.700620
Extrapolated:  -457.534961

Fermi level: -6.83582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14686    0.21274
  0   319     -7.14635    0.21269
  0   320     -6.83060    0.10821
  0   321     -6.75204    0.06711

  1   318     -7.16416    0.42838
  1   319     -7.14659    0.42543
  1   320     -6.78495    0.16689
  1   321     -6.65839    0.06445



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41616
  1 Sn   -0.00000    0.00605   -2.42069
  2 Sn   -0.00000    0.01005    1.45761
  3 O    -2.38708   -0.00162   -0.71330
  4 O     2.38708   -0.00162   -0.71330
  5 O     0.00000   -0.00731    0.01039
  6 O     0.00000   -0.00273    0.33547
  7 Sn   -0.00000    0.00339    0.71633
  8 Sn   -0.00000    0.01292    0.35467
  9 O    -0.91675    0.05845    0.02766
 10 O     0.91675    0.05845    0.02766
 11 O    -0.00000    0.00366   -0.37701
 12 O    -0.00000    0.00958    0.00952
 13 Sn    0.00000   -0.04771    0.05896
 14 Sn    0.00000   -0.04917    0.01661
 15 O    -0.00965    0.00906   -0.01440
 16 O     0.00965    0.00906   -0.01440
 17 O    -0.00000    0.03870    0.01960
 18 O    -0.00000    0.07262   -0.02747
 19 Sn    0.00000   -0.03612    0.00921
 20 Ir    0.00000   -0.80204    1.32070
 21 O     0.33905   -0.28751   -0.43014
 22 O    -0.33905   -0.28751   -0.43014
 23 O    -0.00000    0.06621   -0.02393
 24 O    -0.00000    0.00043    1.38015
 25 Sn    0.00000   -0.01725   -2.38275
 26 Sn    0.00000   -0.00227    1.40880
 27 O    -2.40948   -0.02108   -0.73053
 28 O     2.40948   -0.02108   -0.73053
 29 O    -0.00000    0.00348   -0.02758
 30 O    -0.00000    0.00584    0.39375
 31 Sn    0.00000   -0.02773    0.71565
 32 Sn    0.00000   -0.10194    0.12049
 33 O    -0.97566   -0.05562    0.02581
 34 O     0.97566   -0.05562    0.02581
 35 O     0.00000   -0.06153   -0.48852
 36 O     0.00000   -0.00110   -0.00440
 37 Sn   -0.00000    0.01142   -0.04877
 38 Sn   -0.00000    0.02790   -0.00130
 39 O     0.00407    0.01781   -0.00736
 40 O    -0.00407    0.01781   -0.00736
 41 O     0.00000   -0.03025    0.06057
 42 O     0.00000   -0.02672   -0.00576
 43 Sn    0.00000   -0.03555    0.05939
 44 Sn   -0.00000    0.21264   -0.22770
 45 O    -0.18109   -0.20434    0.28320
 46 O     0.18109   -0.20434    0.28320
 47 O     0.00000   -0.04255   -0.04425
 48 O     0.00000   -0.00252    1.41987
 49 Sn   -0.00000    0.01115   -2.38874
 50 Sn    0.00000   -0.00770    1.44877
 51 O    -2.40902    0.02273   -0.72893
 52 O     2.40902    0.02273   -0.72893
 53 O    -0.00000    0.00316    0.02431
 54 O     0.00000   -0.00333    0.34042
 55 Sn   -0.00000    0.02525    0.73153
 56 Sn   -0.00000    0.07666    0.14981
 57 O    -0.98897   -0.01959    0.06908
 58 O     0.98897   -0.01959    0.06908
 59 O    -0.00000    0.03117   -0.41582
 60 O     0.00000   -0.03087   -0.02714
 61 Sn   -0.00000    0.06841    0.01572
 62 Sn   -0.00000    0.02029    0.04464
 63 O     0.01057   -0.02954   -0.02056
 64 O    -0.01057   -0.02954   -0.02056
 65 O     0.00000   -0.06322   -0.06484
 66 O     0.00000   -0.04076   -0.03669
 67 Sn   -0.00000    0.08244    0.05238
 68 Sn   -0.00000    0.32030    0.08039
 69 O    -0.02236   -0.08682    0.03369
 70 O     0.02236   -0.08682    0.03369
 71 O     0.00000   -0.03607   -0.01793
 72 N     0.00000   -0.01798    0.76050
 73 N    -0.00000    0.20578   -0.06538
 74 O    -0.00000    1.29272   -1.71305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.877334   26.491286    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.930481   27.065116    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.281143   24.155985    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:32  -4.09   +inf  -457.538619    3      1      
iter:   2  12:28:29  -4.95  -3.89  -457.527186    3      1      
iter:   3  12:30:27  -5.54  -3.87  -457.533787    3      1      
iter:   4  12:32:22  -5.79  -4.34  -457.532693    3      1      
iter:   5  12:34:21  -5.86  -4.51  -457.533742    2      1      
iter:   6  12:36:19  -6.09  -4.62  -457.533408    2      1      
iter:   7  12:38:14  -6.65  -4.77  -457.532994    2      1      
iter:   8  12:40:12  -7.13  -5.03  -457.532993    2      1      
iter:   9  12:42:08  -7.57  -5.13  -457.533035    2      1      

Converged after 9 iterations.

Dipole moment: (-61.895423, -50.399047, -0.434748) |e|*Ang

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

Kinetic:       +778.428094
Potential:     -742.677049
External:        +0.000000
XC:            -512.561564
Entropy (-ST):   -0.331620
Local:          +19.443294
--------------------------
Free energy:   -457.698845
Extrapolated:  -457.533035

Fermi level: -6.83469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14521    0.21269
  0   319     -7.14470    0.21264
  0   320     -6.82977    0.10838
  0   321     -6.75036    0.06685

  1   318     -7.16254    0.42830
  1   319     -7.14492    0.42533
  1   320     -6.78343    0.16648
  1   321     -6.65798    0.06484



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.41378
  1 Sn   -0.00000    0.00605   -2.42216
  2 Sn   -0.00000    0.01006    1.45465
  3 O    -2.38689   -0.00162   -0.71407
  4 O     2.38689   -0.00162   -0.71407
  5 O     0.00000   -0.00730    0.01079
  6 O     0.00000   -0.00272    0.33577
  7 Sn   -0.00000    0.00336    0.71559
  8 Sn   -0.00000    0.01290    0.35414
  9 O    -0.91668    0.05849    0.02756
 10 O     0.91668    0.05849    0.02756
 11 O    -0.00000    0.00376   -0.37655
 12 O    -0.00000    0.00960    0.01016
 13 Sn    0.00000   -0.04830    0.05923
 14 Sn    0.00000   -0.04976    0.01627
 15 O    -0.00941    0.00929   -0.01436
 16 O     0.00941    0.00929   -0.01436
 17 O    -0.00000    0.03851    0.02154
 18 O    -0.00000    0.07358   -0.02744
 19 Sn    0.00000   -0.03646    0.01185
 20 Ir    0.00000   -0.79256    1.26072
 21 O     0.34676   -0.29509   -0.43637
 22 O    -0.34676   -0.29509   -0.43637
 23 O    -0.00000    0.06756   -0.01979
 24 O    -0.00000    0.00043    1.37774
 25 Sn    0.00000   -0.01726   -2.38421
 26 Sn    0.00000   -0.00228    1.40583
 27 O    -2.40929   -0.02108   -0.73130
 28 O     2.40929   -0.02108   -0.73130
 29 O    -0.00000    0.00347   -0.02720
 30 O    -0.00000    0.00583    0.39404
 31 Sn    0.00000   -0.02777    0.71485
 32 Sn    0.00000   -0.10193    0.12000
 33 O    -0.97561   -0.05562    0.02577
 34 O     0.97561   -0.05562    0.02577
 35 O     0.00000   -0.06161   -0.48807
 36 O     0.00000   -0.00125   -0.00393
 37 Sn   -0.00000    0.01216   -0.05046
 38 Sn   -0.00000    0.02834   -0.00204
 39 O     0.00435    0.01783   -0.00700
 40 O    -0.00435    0.01783   -0.00700
 41 O     0.00000   -0.03094    0.06151
 42 O     0.00000   -0.02716   -0.00531
 43 Sn    0.00000   -0.03631    0.06326
 44 Sn   -0.00000    0.21458   -0.22184
 45 O    -0.18337   -0.20552    0.28927
 46 O     0.18337   -0.20552    0.28927
 47 O     0.00000   -0.04366   -0.04006
 48 O     0.00000   -0.00252    1.41748
 49 Sn   -0.00000    0.01116   -2.39021
 50 Sn    0.00000   -0.00770    1.44582
 51 O    -2.40883    0.02273   -0.72971
 52 O     2.40883    0.02273   -0.72971
 53 O    -0.00000    0.00316    0.02470
 54 O     0.00000   -0.00333    0.34069
 55 Sn   -0.00000    0.02533    0.73073
 56 Sn   -0.00000    0.07670    0.14950
 57 O    -0.98890   -0.01964    0.06897
 58 O     0.98890   -0.01964    0.06897
 59 O    -0.00000    0.03114   -0.41546
 60 O     0.00000   -0.03086   -0.02713
 61 Sn   -0.00000    0.06911    0.01542
 62 Sn   -0.00000    0.02049    0.04449
 63 O     0.01066   -0.02986   -0.02037
 64 O    -0.01066   -0.02986   -0.02037
 65 O     0.00000   -0.06364   -0.06530
 66 O     0.00000   -0.04121   -0.03698
 67 Sn   -0.00000    0.08334    0.05676
 68 Sn   -0.00000    0.32280    0.08474
 69 O    -0.02313   -0.08769    0.03741
 70 O     0.02313   -0.08769    0.03741
 71 O     0.00000   -0.03619   -0.01380
 72 N     0.00000   -0.00383    0.74701
 73 N    -0.00000    0.19064   -0.06125
 74 O    -0.00000    1.29355   -1.64488

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.873264   26.483902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.923854   27.054761    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.274892   24.151533    ( 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  13:03:55  -3.29   +inf  -457.543221    4      1      
iter:   2  13:05:53  -4.14  -3.51  -457.512688    3      1      
iter:   3  13:07:50  -4.67  -3.47  -457.529277    3      1      
iter:   4  13:09:46  -5.20  -4.01  -457.525700    3      1      
iter:   5  13:11:45  -5.07  -4.23  -457.527189    3      1      
iter:   6  13:13:41  -5.25  -4.30  -457.525637    3      1      
iter:   7  13:15:40  -6.06  -4.64  -457.525544    2      1      
iter:   8  13:17:38  -6.63  -4.73  -457.525943    2      1      
iter:   9  13:19:33  -6.86  -4.90  -457.525965    2      1      
iter:  10  13:21:31  -7.10  -5.07  -457.526041    2      1      
iter:  11  13:23:28  -7.29  -5.08  -457.525936    2      1      
iter:  12  13:25:28  -7.88  -5.36  -457.525982    2      1      

Converged after 12 iterations.

Dipole moment: (-61.895460, -50.437507, -0.431218) |e|*Ang

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

Kinetic:       +778.686813
Potential:     -742.892319
External:        +0.000000
XC:            -512.595514
Entropy (-ST):   -0.331296
Local:          +19.440687
--------------------------
Free energy:   -457.691631
Extrapolated:  -457.525982

Fermi level: -6.83133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14225    0.21273
  0   319     -7.14174    0.21268
  0   320     -6.82716    0.10879
  0   321     -6.74588    0.06633

  1   318     -7.15958    0.42837
  1   319     -7.14197    0.42540
  1   320     -6.77908    0.16545
  1   321     -6.65564    0.06541



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41454
  1 Sn   -0.00000    0.00604   -2.42169
  2 Sn   -0.00000    0.01005    1.45571
  3 O    -2.38680   -0.00162   -0.71410
  4 O     2.38680   -0.00162   -0.71410
  5 O     0.00000   -0.00729    0.01065
  6 O     0.00000   -0.00271    0.33573
  7 Sn   -0.00000    0.00330    0.71506
  8 Sn   -0.00000    0.01283    0.35303
  9 O    -0.91678    0.05857    0.02746
 10 O     0.91678    0.05857    0.02746
 11 O    -0.00000    0.00394   -0.37632
 12 O    -0.00000    0.00972    0.01106
 13 Sn    0.00000   -0.04982    0.05838
 14 Sn    0.00000   -0.05075    0.01569
 15 O    -0.00926    0.00962   -0.01472
 16 O     0.00926    0.00962   -0.01472
 17 O    -0.00000    0.03830    0.02132
 18 O    -0.00000    0.07518   -0.02752
 19 Sn    0.00000   -0.03682    0.01194
 20 Ir    0.00000   -0.78560    1.16766
 21 O     0.35643   -0.30591   -0.44536
 22 O    -0.35643   -0.30591   -0.44536
 23 O    -0.00000    0.06841   -0.02058
 24 O    -0.00000    0.00043    1.37851
 25 Sn    0.00000   -0.01725   -2.38374
 26 Sn    0.00000   -0.00227    1.40686
 27 O    -2.40921   -0.02108   -0.73133
 28 O     2.40921   -0.02108   -0.73133
 29 O    -0.00000    0.00345   -0.02735
 30 O    -0.00000    0.00582    0.39403
 31 Sn    0.00000   -0.02783    0.71421
 32 Sn    0.00000   -0.10186    0.11910
 33 O    -0.97574   -0.05562    0.02570
 34 O     0.97574   -0.05562    0.02570
 35 O     0.00000   -0.06177   -0.48774
 36 O     0.00000   -0.00144   -0.00326
 37 Sn   -0.00000    0.01276   -0.05285
 38 Sn   -0.00000    0.02916   -0.00302
 39 O     0.00469    0.01782   -0.00674
 40 O    -0.00469    0.01782   -0.00674
 41 O     0.00000   -0.03207    0.06326
 42 O     0.00000   -0.02763   -0.00483
 43 Sn    0.00000   -0.03773    0.06181
 44 Sn   -0.00000    0.22024   -0.22565
 45 O    -0.18683   -0.20858    0.29202
 46 O     0.18683   -0.20858    0.29202
 47 O     0.00000   -0.04442   -0.04114
 48 O     0.00000   -0.00253    1.41825
 49 Sn   -0.00000    0.01116   -2.38974
 50 Sn    0.00000   -0.00770    1.44689
 51 O    -2.40874    0.02273   -0.72975
 52 O     2.40874    0.02273   -0.72975
 53 O    -0.00000    0.00317    0.02453
 54 O     0.00000   -0.00333    0.34061
 55 Sn   -0.00000    0.02546    0.73011
 56 Sn   -0.00000    0.07671    0.14903
 57 O    -0.98898   -0.01971    0.06885
 58 O     0.98898   -0.01971    0.06885
 59 O    -0.00000    0.03108   -0.41530
 60 O     0.00000   -0.03089   -0.02718
 61 Sn   -0.00000    0.07061    0.01464
 62 Sn   -0.00000    0.02071    0.04451
 63 O     0.01068   -0.03032   -0.02038
 64 O    -0.01068   -0.03032   -0.02038
 65 O     0.00000   -0.06477   -0.06614
 66 O     0.00000   -0.04223   -0.03727
 67 Sn   -0.00000    0.08530    0.05501
 68 Sn   -0.00000    0.32929    0.08472
 69 O    -0.02319   -0.08855    0.03677
 70 O     0.02319   -0.08855    0.03677
 71 O     0.00000   -0.03650   -0.01433
 72 N     0.00000   -0.09290    0.75183
 73 N    -0.00000    0.32533   -0.08112
 74 O    -0.00000    1.29809   -1.52482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.868471   26.475876    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.917388   27.043655    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.269071   24.147728    ( 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  13:39:06  -3.27   +inf  -457.531949    3      1      
iter:   2  13:41:03  -4.14  -3.56  -457.505360    3      1      
iter:   3  13:42:59  -4.74  -3.52  -457.519769    3      1      
iter:   4  13:44:58  -5.23  -4.07  -457.516997    3      1      
iter:   5  13:46:58  -4.98  -4.21  -457.519286    3      1      
iter:   6  13:48:58  -5.27  -4.30  -457.517924    3      1      
iter:   7  13:50:54  -6.00  -4.61  -457.516640    2      1      
iter:   8  13:52:52  -6.64  -4.62  -457.517343    2      1      
iter:   9  13:54:52  -6.97  -4.90  -457.517268    2      1      
iter:  10  13:56:50  -7.20  -4.90  -457.517572    2      1      
iter:  11  13:58:48  -7.57  -5.11  -457.517588    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895555, -50.475590, -0.427837) |e|*Ang

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

Kinetic:       +778.955937
Potential:     -743.105487
External:        +0.000000
XC:            -512.641366
Entropy (-ST):   -0.331221
Local:          +19.438939
--------------------------
Free energy:   -457.683198
Extrapolated:  -457.517588

Fermi level: -6.82864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13966    0.21274
  0   319     -7.13915    0.21269
  0   320     -6.82511    0.10916
  0   321     -6.74213    0.06584

  1   318     -7.15699    0.42838
  1   319     -7.13938    0.42542
  1   320     -6.77547    0.16450
  1   321     -6.65402    0.06602



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41426
  1 Sn   -0.00000    0.00603   -2.42265
  2 Sn   -0.00000    0.01005    1.45383
  3 O    -2.38715   -0.00161   -0.71447
  4 O     2.38715   -0.00161   -0.71447
  5 O     0.00000   -0.00728    0.01136
  6 O     0.00000   -0.00270    0.33649
  7 Sn   -0.00000    0.00321    0.71431
  8 Sn   -0.00000    0.01278    0.35184
  9 O    -0.91668    0.05862    0.02776
 10 O     0.91668    0.05862    0.02776
 11 O    -0.00000    0.00409   -0.37576
 12 O    -0.00000    0.00981    0.01180
 13 Sn    0.00000   -0.05113    0.05883
 14 Sn    0.00000   -0.05173    0.01579
 15 O    -0.00907    0.00989   -0.01494
 16 O     0.00907    0.00989   -0.01494
 17 O    -0.00000    0.03745    0.02184
 18 O    -0.00000    0.07664   -0.02808
 19 Sn    0.00000   -0.03779    0.01209
 20 Ir    0.00000   -0.77686    1.09379
 21 O     0.36744   -0.31701   -0.45667
 22 O    -0.36744   -0.31701   -0.45667
 23 O    -0.00000    0.07004   -0.01954
 24 O    -0.00000    0.00043    1.37822
 25 Sn    0.00000   -0.01725   -2.38472
 26 Sn    0.00000   -0.00227    1.40498
 27 O    -2.40956   -0.02108   -0.73169
 28 O     2.40956   -0.02108   -0.73169
 29 O    -0.00000    0.00344   -0.02664
 30 O    -0.00000    0.00580    0.39481
 31 Sn    0.00000   -0.02786    0.71334
 32 Sn    0.00000   -0.10177    0.11815
 33 O    -0.97567   -0.05560    0.02605
 34 O     0.97567   -0.05560    0.02605
 35 O     0.00000   -0.06187   -0.48713
 36 O     0.00000   -0.00165   -0.00265
 37 Sn   -0.00000    0.01364   -0.05464
 38 Sn   -0.00000    0.02996   -0.00347
 39 O     0.00506    0.01785   -0.00650
 40 O    -0.00506    0.01785   -0.00650
 41 O     0.00000   -0.03312    0.06432
 42 O     0.00000   -0.02819   -0.00473
 43 Sn    0.00000   -0.03844    0.06245
 44 Sn   -0.00000    0.22439   -0.22392
 45 O    -0.18997   -0.21047    0.29636
 46 O     0.18997   -0.21047    0.29636
 47 O     0.00000   -0.04548   -0.04052
 48 O     0.00000   -0.00253    1.41796
 49 Sn   -0.00000    0.01116   -2.39072
 50 Sn    0.00000   -0.00770    1.44504
 51 O    -2.40909    0.02272   -0.73011
 52 O     2.40909    0.02272   -0.73011
 53 O    -0.00000    0.00317    0.02523
 54 O     0.00000   -0.00333    0.34135
 55 Sn   -0.00000    0.02559    0.72928
 56 Sn   -0.00000    0.07669    0.14841
 57 O    -0.98887   -0.01977    0.06914
 58 O     0.98887   -0.01977    0.06914
 59 O    -0.00000    0.03101   -0.41486
 60 O     0.00000   -0.03089   -0.02726
 61 Sn   -0.00000    0.07186    0.01468
 62 Sn   -0.00000    0.02095    0.04507
 63 O     0.01081   -0.03075   -0.02025
 64 O    -0.01081   -0.03075   -0.02025
 65 O     0.00000   -0.06570   -0.06751
 66 O     0.00000   -0.04302   -0.03805
 67 Sn   -0.00000    0.08694    0.05615
 68 Sn   -0.00000    0.33422    0.08661
 69 O    -0.02366   -0.08973    0.03773
 70 O     0.02366   -0.08973    0.03773
 71 O     0.00000   -0.03710   -0.01339
 72 N     0.00000   -0.04928    0.71601
 73 N    -0.00000    0.28885   -0.06053
 74 O    -0.00000    1.31497   -1.43186

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.863508   26.467434    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.910291   27.031856    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.263596   24.144450    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:16:42  -3.24   +inf  -457.517933    3      1      
iter:   2  14:18:38  -4.14  -3.67  -457.498779    3      1      
iter:   3  14:20:35  -4.73  -3.64  -457.509366    3      1      
iter:   4  14:22:30  -5.18  -4.13  -457.507305    3      1      
iter:   5  14:24:28  -4.99  -4.24  -457.508903    3      1      
iter:   6  14:26:27  -5.20  -4.41  -457.507796    3      1      
iter:   7  14:28:22  -6.15  -4.79  -457.507469    2      1      
iter:   8  14:30:19  -6.74  -4.81  -457.507708    2      1      
iter:   9  14:32:16  -6.88  -4.95  -457.507671    2      1      
iter:  10  14:34:14  -7.34  -5.13  -457.507757    2      1      
iter:  11  14:36:13  -7.66  -5.24  -457.507783    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895560, -50.516897, -0.424920) |e|*Ang

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

Kinetic:       +779.184643
Potential:     -743.283518
External:        +0.000000
XC:            -512.679945
Entropy (-ST):   -0.331307
Local:          +19.436690
--------------------------
Free energy:   -457.673437
Extrapolated:  -457.507783

Fermi level: -6.82594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13691    0.21273
  0   319     -7.13640    0.21268
  0   320     -6.82290    0.10942
  0   321     -6.73849    0.06540

  1   318     -7.15425    0.42837
  1   319     -7.13661    0.42541
  1   320     -6.77196    0.16366
  1   321     -6.65238    0.06661



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41438
  1 Sn   -0.00000    0.00602   -2.42191
  2 Sn   -0.00000    0.01004    1.45528
  3 O    -2.38666   -0.00161   -0.71386
  4 O     2.38666   -0.00161   -0.71386
  5 O     0.00000   -0.00727    0.01099
  6 O     0.00000   -0.00268    0.33601
  7 Sn   -0.00000    0.00316    0.71460
  8 Sn   -0.00000    0.01272    0.35178
  9 O    -0.91685    0.05874    0.02761
 10 O     0.91685    0.05874    0.02761
 11 O    -0.00000    0.00424   -0.37579
 12 O    -0.00000    0.00994    0.01286
 13 Sn    0.00000   -0.05249    0.05871
 14 Sn    0.00000   -0.05264    0.01529
 15 O    -0.00888    0.01020   -0.01495
 16 O     0.00888    0.01020   -0.01495
 17 O    -0.00000    0.03672    0.02366
 18 O    -0.00000    0.07797   -0.02762
 19 Sn    0.00000   -0.03834    0.01057
 20 Ir    0.00000   -0.77079    1.02767
 21 O     0.37724   -0.32623   -0.46766
 22 O    -0.37724   -0.32623   -0.46766
 23 O    -0.00000    0.07138   -0.01985
 24 O    -0.00000    0.00043    1.37834
 25 Sn    0.00000   -0.01725   -2.38398
 26 Sn    0.00000   -0.00226    1.40642
 27 O    -2.40907   -0.02107   -0.73109
 28 O     2.40907   -0.02107   -0.73109
 29 O    -0.00000    0.00342   -0.02702
 30 O    -0.00000    0.00578    0.39434
 31 Sn    0.00000   -0.02790    0.71348
 32 Sn    0.00000   -0.10167    0.11817
 33 O    -0.97586   -0.05565    0.02595
 34 O     0.97586   -0.05565    0.02595
 35 O     0.00000   -0.06204   -0.48708
 36 O     0.00000   -0.00181   -0.00211
 37 Sn   -0.00000    0.01444   -0.05681
 38 Sn   -0.00000    0.03053   -0.00446
 39 O     0.00538    0.01783   -0.00610
 40 O    -0.00538    0.01783   -0.00610
 41 O     0.00000   -0.03422    0.06624
 42 O     0.00000   -0.02864   -0.00375
 43 Sn    0.00000   -0.03946    0.06103
 44 Sn   -0.00000    0.22867   -0.22684
 45 O    -0.19271   -0.21278    0.29879
 46 O     0.19271   -0.21278    0.29879
 47 O     0.00000   -0.04613   -0.04079
 48 O     0.00000   -0.00253    1.41808
 49 Sn   -0.00000    0.01117   -2.38996
 50 Sn    0.00000   -0.00770    1.44650
 51 O    -2.40859    0.02272   -0.72951
 52 O     2.40859    0.02272   -0.72951
 53 O    -0.00000    0.00318    0.02485
 54 O     0.00000   -0.00332    0.34080
 55 Sn   -0.00000    0.02569    0.72955
 56 Sn   -0.00000    0.07666    0.14872
 57 O    -0.98899   -0.01985    0.06899
 58 O     0.98899   -0.01985    0.06899
 59 O    -0.00000    0.03100   -0.41498
 60 O     0.00000   -0.03095   -0.02736
 61 Sn   -0.00000    0.07305    0.01394
 62 Sn   -0.00000    0.02131    0.04504
 63 O     0.01078   -0.03117   -0.02019
 64 O    -0.01078   -0.03117   -0.02019
 65 O     0.00000   -0.06637   -0.06778
 66 O     0.00000   -0.04380   -0.03780
 67 Sn   -0.00000    0.08856    0.05482
 68 Sn   -0.00000    0.33878    0.08449
 69 O    -0.02371   -0.09079    0.03762
 70 O     0.02371   -0.09079    0.03762
 71 O     0.00000   -0.03791   -0.01343
 72 N     0.00000   -0.03330    0.77512
 73 N    -0.00000    0.25640   -0.06338
 74 O    -0.00000    1.34043   -1.34369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.858560   26.459744    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.902735   27.019787    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.258294   24.141770    ( 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  14:52:00  -3.25   +inf  -457.507072    3      1      
iter:   2  14:53:58  -4.13  -3.70  -457.488956    3      1      
iter:   3  14:55:57  -4.70  -3.66  -457.499017    3      1      
iter:   4  14:57:54  -5.14  -4.16  -457.497120    3      1      
iter:   5  14:59:53  -4.95  -4.26  -457.498453    3      1      
iter:   6  15:01:51  -5.17  -4.45  -457.497372    3      1      
iter:   7  15:03:49  -6.05  -4.77  -457.497098    2      1      
iter:   8  15:05:46  -6.57  -4.79  -457.497446    2      1      
iter:   9  15:07:44  -6.80  -4.96  -457.497513    2      1      
iter:  10  15:09:43  -7.28  -5.12  -457.497584    2      1      
iter:  11  15:11:39  -7.49  -5.19  -457.497570    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895629, -50.560740, -0.422634) |e|*Ang

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

Kinetic:       +779.355422
Potential:     -743.413639
External:        +0.000000
XC:            -512.708081
Entropy (-ST):   -0.331228
Local:          +19.434343
--------------------------
Free energy:   -457.663184
Extrapolated:  -457.497570

Fermi level: -6.82410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13520    0.21274
  0   319     -7.13469    0.21270
  0   320     -6.82159    0.10972
  0   321     -6.73571    0.06497

  1   318     -7.15255    0.42840
  1   319     -7.13491    0.42544
  1   320     -6.76929    0.16281
  1   321     -6.65149    0.06715



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41453
  1 Sn   -0.00000    0.00603   -2.42268
  2 Sn   -0.00000    0.01004    1.45432
  3 O    -2.38672   -0.00161   -0.71405
  4 O     2.38672   -0.00161   -0.71405
  5 O     0.00000   -0.00726    0.01153
  6 O     0.00000   -0.00268    0.33680
  7 Sn   -0.00000    0.00307    0.71429
  8 Sn   -0.00000    0.01267    0.35081
  9 O    -0.91677    0.05880    0.02798
 10 O     0.91677    0.05880    0.02798
 11 O    -0.00000    0.00438   -0.37552
 12 O    -0.00000    0.01004    0.01333
 13 Sn    0.00000   -0.05387    0.05932
 14 Sn    0.00000   -0.05352    0.01598
 15 O    -0.00883    0.01042   -0.01526
 16 O     0.00883    0.01042   -0.01526
 17 O    -0.00000    0.03582    0.02416
 18 O    -0.00000    0.07925   -0.02813
 19 Sn    0.00000   -0.03908    0.00943
 20 Ir    0.00000   -0.76711    0.98211
 21 O     0.38716   -0.33508   -0.47839
 22 O    -0.38716   -0.33508   -0.47839
 23 O    -0.00000    0.07299   -0.01982
 24 O    -0.00000    0.00043    1.37849
 25 Sn    0.00000   -0.01725   -2.38476
 26 Sn    0.00000   -0.00226    1.40546
 27 O    -2.40913   -0.02107   -0.73127
 28 O     2.40913   -0.02107   -0.73127
 29 O    -0.00000    0.00341   -0.02648
 30 O    -0.00000    0.00576    0.39517
 31 Sn    0.00000   -0.02791    0.71304
 32 Sn    0.00000   -0.10155    0.11750
 33 O    -0.97581   -0.05565    0.02634
 34 O     0.97581   -0.05565    0.02634
 35 O     0.00000   -0.06213   -0.48674
 36 O     0.00000   -0.00198   -0.00174
 37 Sn   -0.00000    0.01534   -0.05817
 38 Sn   -0.00000    0.03124   -0.00445
 39 O     0.00559    0.01784   -0.00607
 40 O    -0.00559    0.01784   -0.00607
 41 O     0.00000   -0.03509    0.06691
 42 O     0.00000   -0.02910   -0.00382
 43 Sn    0.00000   -0.04024    0.06078
 44 Sn   -0.00000    0.23221   -0.22666
 45 O    -0.19506   -0.21455    0.30160
 46 O     0.19506   -0.21455    0.30160
 47 O     0.00000   -0.04691   -0.04088
 48 O     0.00000   -0.00253    1.41823
 49 Sn   -0.00000    0.01117   -2.39073
 50 Sn    0.00000   -0.00770    1.44556
 51 O    -2.40865    0.02271   -0.72969
 52 O     2.40865    0.02271   -0.72969
 53 O    -0.00000    0.00319    0.02538
 54 O     0.00000   -0.00331    0.34160
 55 Sn   -0.00000    0.02580    0.72920
 56 Sn   -0.00000    0.07662    0.14834
 57 O    -0.98889   -0.01990    0.06934
 58 O     0.98889   -0.01990    0.06934
 59 O    -0.00000    0.03093   -0.41480
 60 O     0.00000   -0.03096   -0.02760
 61 Sn   -0.00000    0.07415    0.01410
 62 Sn   -0.00000    0.02153    0.04608
 63 O     0.01080   -0.03150   -0.02023
 64 O    -0.01080   -0.03150   -0.02023
 65 O     0.00000   -0.06719   -0.06930
 66 O     0.00000   -0.04451   -0.03840
 67 Sn   -0.00000    0.09008    0.05503
 68 Sn   -0.00000    0.34319    0.08423
 69 O    -0.02363   -0.09201    0.03770
 70 O     0.02363   -0.09201    0.03770
 71 O     0.00000   -0.03878   -0.01330
 72 N     0.00000   -0.09503    0.75863
 73 N    -0.00000    0.29158   -0.06830
 74 O    -0.00000    1.36835   -1.27790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.852910   26.451471    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.895007   27.007293    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.253316   24.139330    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:30  -3.22   +inf  -457.495779    3      1      
iter:   2  15:31:23  -4.11  -3.71  -457.478458    3      1      
iter:   3  15:33:20  -4.69  -3.67  -457.487910    3      1      
iter:   4  15:35:19  -5.14  -4.18  -457.486252    3      1      
iter:   5  15:37:15  -4.91  -4.24  -457.487878    3      1      
iter:   6  15:39:13  -5.17  -4.46  -457.486903    3      1      
iter:   7  15:41:08  -6.01  -4.78  -457.485930    2      1      
iter:   8  15:43:07  -6.56  -4.65  -457.486446    2      1      
iter:   9  15:45:05  -6.87  -4.84  -457.486602    2      1      
iter:  10  15:47:01  -7.13  -5.05  -457.486826    2      1      
iter:  11  15:49:00  -7.57  -5.32  -457.486844    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895647, -50.606505, -0.420474) |e|*Ang

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

Kinetic:       +779.583868
Potential:     -743.588299
External:        +0.000000
XC:            -512.748931
Entropy (-ST):   -0.331261
Local:          +19.432148
--------------------------
Free energy:   -457.652475
Extrapolated:  -457.486844

Fermi level: -6.82226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13344    0.21275
  0   319     -7.13293    0.21270
  0   320     -6.82017    0.10995
  0   321     -6.73296    0.06455

  1   318     -7.15078    0.42841
  1   319     -7.13315    0.42545
  1   320     -6.76665    0.16197
  1   321     -6.65065    0.06772



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41448
  1 Sn   -0.00000    0.00602   -2.42282
  2 Sn   -0.00000    0.01003    1.45393
  3 O    -2.38685   -0.00161   -0.71410
  4 O     2.38685   -0.00161   -0.71410
  5 O     0.00000   -0.00724    0.01161
  6 O     0.00000   -0.00266    0.33672
  7 Sn   -0.00000    0.00302    0.71411
  8 Sn   -0.00000    0.01263    0.35035
  9 O    -0.91682    0.05888    0.02789
 10 O     0.91682    0.05888    0.02789
 11 O    -0.00000    0.00451   -0.37536
 12 O    -0.00000    0.01016    0.01420
 13 Sn    0.00000   -0.05522    0.05971
 14 Sn    0.00000   -0.05434    0.01585
 15 O    -0.00862    0.01067   -0.01538
 16 O     0.00862    0.01067   -0.01538
 17 O    -0.00000    0.03486    0.02541
 18 O    -0.00000    0.08041   -0.02821
 19 Sn    0.00000   -0.03971    0.00923
 20 Ir    0.00000   -0.76236    0.94027
 21 O     0.39596   -0.34357   -0.48759
 22 O    -0.39596   -0.34357   -0.48759
 23 O    -0.00000    0.07429   -0.01923
 24 O    -0.00000    0.00043    1.37844
 25 Sn    0.00000   -0.01724   -2.38491
 26 Sn    0.00000   -0.00226    1.40507
 27 O    -2.40926   -0.02107   -0.73131
 28 O     2.40926   -0.02107   -0.73131
 29 O    -0.00000    0.00339   -0.02642
 30 O    -0.00000    0.00575    0.39509
 31 Sn    0.00000   -0.02796    0.71276
 32 Sn    0.00000   -0.10149    0.11726
 33 O    -0.97587   -0.05566    0.02630
 34 O     0.97587   -0.05566    0.02630
 35 O     0.00000   -0.06225   -0.48649
 36 O     0.00000   -0.00213   -0.00137
 37 Sn   -0.00000    0.01625   -0.05957
 38 Sn   -0.00000    0.03186   -0.00499
 39 O     0.00595    0.01785   -0.00581
 40 O    -0.00595    0.01785   -0.00581
 41 O     0.00000   -0.03598    0.06800
 42 O     0.00000   -0.02948   -0.00339
 43 Sn    0.00000   -0.04098    0.06092
 44 Sn   -0.00000    0.23559   -0.22595
 45 O    -0.19768   -0.21646    0.30484
 46 O     0.19768   -0.21646    0.30484
 47 O     0.00000   -0.04767   -0.04041
 48 O     0.00000   -0.00252    1.41817
 49 Sn   -0.00000    0.01117   -2.39088
 50 Sn    0.00000   -0.00769    1.44519
 51 O    -2.40878    0.02272   -0.72974
 52 O     2.40878    0.02272   -0.72974
 53 O    -0.00000    0.00319    0.02543
 54 O     0.00000   -0.00331    0.34146
 55 Sn   -0.00000    0.02590    0.72893
 56 Sn   -0.00000    0.07661    0.14838
 57 O    -0.98892   -0.01996    0.06923
 58 O     0.98892   -0.01996    0.06923
 59 O    -0.00000    0.03090   -0.41469
 60 O     0.00000   -0.03099   -0.02779
 61 Sn   -0.00000    0.07519    0.01403
 62 Sn   -0.00000    0.02178    0.04631
 63 O     0.01088   -0.03188   -0.02016
 64 O    -0.01088   -0.03188   -0.02016
 65 O     0.00000   -0.06789   -0.07005
 66 O     0.00000   -0.04518   -0.03874
 67 Sn   -0.00000    0.09142    0.05538
 68 Sn   -0.00000    0.34741    0.08544
 69 O    -0.02401   -0.09287    0.03828
 70 O     0.02401   -0.09287    0.03828
 71 O     0.00000   -0.03936   -0.01271
 72 N     0.00000   -0.05993    0.76003
 73 N    -0.00000    0.26667   -0.05571
 74 O    -0.00000    1.39273   -1.23126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.847485   26.443379    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.887234   26.994802    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.248451   24.137160    ( 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  16:07:09  -3.23   +inf  -457.482162    3      1      
iter:   2  16:09:05  -4.14  -3.81  -457.469401    3      1      
iter:   3  16:11:01  -4.71  -3.78  -457.476497    3      1      
iter:   4  16:12:59  -5.11  -4.22  -457.475103    3      1      
iter:   5  16:14:56  -4.95  -4.27  -457.476198    3      1      
iter:   6  16:16:54  -5.16  -4.56  -457.475617    3      1      
iter:   7  16:18:50  -6.13  -4.85  -457.475154    2      1      
iter:   8  16:20:46  -6.61  -4.79  -457.475376    2      1      
iter:   9  16:22:46  -6.87  -4.93  -457.475528    2      1      
iter:  10  16:24:43  -7.28  -5.25  -457.475627    2      1      
iter:  11  16:26:41  -7.64  -5.41  -457.475682    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895667, -50.653245, -0.418560) |e|*Ang

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

Kinetic:       +779.767767
Potential:     -743.726968
External:        +0.000000
XC:            -512.781299
Entropy (-ST):   -0.331275
Local:          +19.430455
--------------------------
Free energy:   -457.641319
Extrapolated:  -457.475682

Fermi level: -6.82056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13183    0.21276
  0   319     -7.13132    0.21271
  0   320     -6.81888    0.11018
  0   321     -6.73040    0.06416

  1   318     -7.14918    0.42842
  1   319     -7.13154    0.42546
  1   320     -6.76418    0.16118
  1   321     -6.64987    0.06825



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.41468
  1 Sn   -0.00000    0.00602   -2.42278
  2 Sn   -0.00000    0.01003    1.45427
  3 O    -2.38667   -0.00161   -0.71396
  4 O     2.38667   -0.00161   -0.71396
  5 O     0.00000   -0.00723    0.01152
  6 O     0.00000   -0.00265    0.33675
  7 Sn   -0.00000    0.00294    0.71429
  8 Sn   -0.00000    0.01257    0.34994
  9 O    -0.91687    0.05899    0.02802
 10 O     0.91687    0.05899    0.02802
 11 O    -0.00000    0.00465   -0.37536
 12 O    -0.00000    0.01028    0.01494
 13 Sn    0.00000   -0.05656    0.06012
 14 Sn    0.00000   -0.05515    0.01621
 15 O    -0.00852    0.01091   -0.01554
 16 O     0.00852    0.01091   -0.01554
 17 O    -0.00000    0.03395    0.02665
 18 O    -0.00000    0.08162   -0.02828
 19 Sn    0.00000   -0.04022    0.00764
 20 Ir    0.00000   -0.75987    0.90498
 21 O     0.40484   -0.35100   -0.49744
 22 O    -0.40484   -0.35100   -0.49744
 23 O    -0.00000    0.07575   -0.01939
 24 O    -0.00000    0.00043    1.37864
 25 Sn    0.00000   -0.01724   -2.38487
 26 Sn    0.00000   -0.00225    1.40540
 27 O    -2.40907   -0.02107   -0.73117
 28 O     2.40907   -0.02107   -0.73117
 29 O    -0.00000    0.00338   -0.02650
 30 O    -0.00000    0.00572    0.39514
 31 Sn    0.00000   -0.02796    0.71280
 32 Sn    0.00000   -0.10135    0.11706
 33 O    -0.97595   -0.05570    0.02646
 34 O     0.97595   -0.05570    0.02646
 35 O     0.00000   -0.06238   -0.48644
 36 O     0.00000   -0.00231   -0.00104
 37 Sn   -0.00000    0.01716   -0.06103
 38 Sn   -0.00000    0.03242   -0.00523
 39 O     0.00620    0.01781   -0.00567
 40 O    -0.00620    0.01781   -0.00567
 41 O     0.00000   -0.03686    0.06896
 42 O     0.00000   -0.02988   -0.00312
 43 Sn    0.00000   -0.04189    0.06003
 44 Sn   -0.00000    0.23894   -0.22725
 45 O    -0.19975   -0.21829    0.30714
 46 O     0.19975   -0.21829    0.30714
 47 O     0.00000   -0.04829   -0.04054
 48 O     0.00000   -0.00252    1.41837
 49 Sn   -0.00000    0.01117   -2.39082
 50 Sn    0.00000   -0.00770    1.44554
 51 O    -2.40860    0.02271   -0.72960
 52 O     2.40860    0.02271   -0.72960
 53 O    -0.00000    0.00320    0.02535
 54 O     0.00000   -0.00329    0.34146
 55 Sn   -0.00000    0.02599    0.72913
 56 Sn   -0.00000    0.07654    0.14842
 57 O    -0.98892   -0.02002    0.06935
 58 O     0.98892   -0.02002    0.06935
 59 O    -0.00000    0.03086   -0.41481
 60 O     0.00000   -0.03099   -0.02803
 61 Sn   -0.00000    0.07618    0.01391
 62 Sn   -0.00000    0.02205    0.04704
 63 O     0.01085   -0.03219   -0.02021
 64 O    -0.01085   -0.03219   -0.02021
 65 O     0.00000   -0.06853   -0.07108
 66 O     0.00000   -0.04586   -0.03884
 67 Sn   -0.00000    0.09286    0.05474
 68 Sn   -0.00000    0.35131    0.08385
 69 O    -0.02381   -0.09400    0.03814
 70 O     0.02381   -0.09400    0.03814
 71 O     0.00000   -0.04026   -0.01270
 72 N     0.00000   -0.03363    0.74780
 73 N    -0.00000    0.25144   -0.03143
 74 O    -0.00000    1.40322   -1.19982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.841888   26.435042    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.879247   26.981924    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.243565   24.135194    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:44:35  -3.21   +inf  -457.468047    3      1      
iter:   2  16:46:34  -4.12  -3.89  -457.458844    3      1      
iter:   3  16:48:32  -4.69  -3.87  -457.464118    3      1      
iter:   4  16:50:27  -5.05  -4.23  -457.462847    3      1      
iter:   5  16:52:25  -4.95  -4.28  -457.463722    3      1      
iter:   6  16:54:24  -5.15  -4.60  -457.463426    3      1      
iter:   7  16:56:20  -6.15  -4.82  -457.462998    2      1      
iter:   8  16:58:19  -6.56  -4.83  -457.463112    2      1      
iter:   9  17:00:17  -6.78  -4.91  -457.463393    2      1      
iter:  10  17:02:17  -7.30  -5.32  -457.463452    2      1      
iter:  11  17:04:11  -7.73  -5.37  -457.463365    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895680, -50.702408, -0.416590) |e|*Ang

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

Kinetic:       +779.936668
Potential:     -743.852792
External:        +0.000000
XC:            -512.811028
Entropy (-ST):   -0.331496
Local:          +19.429535
--------------------------
Free energy:   -457.629113
Extrapolated:  -457.463365

Fermi level: -6.81909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13015    0.21274
  0   319     -7.12964    0.21269
  0   320     -6.81768    0.11033
  0   321     -6.72804    0.06375

  1   318     -7.14750    0.42839
  1   319     -7.12985    0.42542
  1   320     -6.76196    0.16042
  1   321     -6.64945    0.06886



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41448
  1 Sn   -0.00000    0.00601   -2.42295
  2 Sn   -0.00000    0.01003    1.45410
  3 O    -2.38677   -0.00160   -0.71396
  4 O     2.38677   -0.00160   -0.71396
  5 O     0.00000   -0.00722    0.01176
  6 O     0.00000   -0.00264    0.33693
  7 Sn   -0.00000    0.00288    0.71414
  8 Sn   -0.00000    0.01254    0.34942
  9 O    -0.91686    0.05905    0.02806
 10 O     0.91686    0.05905    0.02806
 11 O    -0.00000    0.00477   -0.37522
 12 O    -0.00000    0.01037    0.01571
 13 Sn    0.00000   -0.05797    0.06061
 14 Sn    0.00000   -0.05593    0.01644
 15 O    -0.00839    0.01116   -0.01576
 16 O     0.00839    0.01116   -0.01576
 17 O    -0.00000    0.03305    0.02771
 18 O    -0.00000    0.08271   -0.02858
 19 Sn    0.00000   -0.04068    0.00698
 20 Ir    0.00000   -0.75719    0.87534
 21 O     0.41335   -0.35896   -0.50664
 22 O    -0.41335   -0.35896   -0.50664
 23 O    -0.00000    0.07691   -0.01932
 24 O    -0.00000    0.00043    1.37843
 25 Sn    0.00000   -0.01724   -2.38505
 26 Sn    0.00000   -0.00225    1.40523
 27 O    -2.40918   -0.02108   -0.73117
 28 O     2.40918   -0.02108   -0.73117
 29 O    -0.00000    0.00336   -0.02629
 30 O    -0.00000    0.00570    0.39533
 31 Sn    0.00000   -0.02800    0.71255
 32 Sn    0.00000   -0.10127    0.11684
 33 O    -0.97596   -0.05571    0.02654
 34 O     0.97596   -0.05571    0.02654
 35 O     0.00000   -0.06248   -0.48624
 36 O     0.00000   -0.00246   -0.00073
 37 Sn   -0.00000    0.01823   -0.06229
 38 Sn   -0.00000    0.03305   -0.00539
 39 O     0.00647    0.01784   -0.00551
 40 O    -0.00647    0.01784   -0.00551
 41 O     0.00000   -0.03769    0.06971
 42 O     0.00000   -0.03023   -0.00286
 43 Sn    0.00000   -0.04261    0.05956
 44 Sn   -0.00000    0.24207   -0.22754
 45 O    -0.20203   -0.22013    0.30992
 46 O     0.20203   -0.22013    0.30992
 47 O     0.00000   -0.04892   -0.04046
 48 O     0.00000   -0.00252    1.41816
 49 Sn   -0.00000    0.01117   -2.39100
 50 Sn    0.00000   -0.00770    1.44539
 51 O    -2.40870    0.02271   -0.72960
 52 O     2.40870    0.02271   -0.72960
 53 O    -0.00000    0.00321    0.02556
 54 O     0.00000   -0.00329    0.34161
 55 Sn   -0.00000    0.02609    0.72891
 56 Sn   -0.00000    0.07652    0.14847
 57 O    -0.98889   -0.02008    0.06938
 58 O     0.98889   -0.02008    0.06938
 59 O    -0.00000    0.03082   -0.41474
 60 O     0.00000   -0.03101   -0.02825
 61 Sn   -0.00000    0.07716    0.01395
 62 Sn   -0.00000    0.02226    0.04752
 63 O     0.01090   -0.03257   -0.02020
 64 O    -0.01090   -0.03257   -0.02020
 65 O     0.00000   -0.06923   -0.07202
 66 O     0.00000   -0.04652   -0.03947
 67 Sn   -0.00000    0.09407    0.05460
 68 Sn   -0.00000    0.35545    0.08430
 69 O    -0.02395   -0.09476    0.03821
 70 O     0.02395   -0.09476    0.03821
 71 O     0.00000   -0.04087   -0.01255
 72 N     0.00000   -0.01602    0.73264
 73 N    -0.00000    0.19433   -0.00799
 74 O    -0.00000    1.39689   -1.18195

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.836073   26.426729    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.870861   26.969024    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.238530   24.133219    ( 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  17:22:11  -3.20   +inf  -457.456806    3      1      
iter:   2  17:24:06  -4.10  -3.81  -457.443941    3      1      
iter:   3  17:26:03  -4.67  -3.77  -457.450992    3      1      
iter:   4  17:27:59  -5.03  -4.23  -457.449418    3      1      
iter:   5  17:29:56  -4.92  -4.26  -457.450496    3      1      
iter:   6  17:31:54  -5.17  -4.60  -457.449938    3      1      
iter:   7  17:33:51  -6.05  -4.82  -457.449858    2      1      
iter:   8  17:35:47  -6.58  -4.88  -457.450100    2      1      
iter:   9  17:37:43  -6.92  -5.03  -457.450100    2      1      
iter:  10  17:39:40  -7.38  -5.30  -457.450141    2      1      
iter:  11  17:41:40  -7.63  -5.40  -457.450117    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895687, -50.755362, -0.415137) |e|*Ang

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

Kinetic:       +780.090470
Potential:     -743.967382
External:        +0.000000
XC:            -512.836351
Entropy (-ST):   -0.331550
Local:          +19.428921
--------------------------
Free energy:   -457.615892
Extrapolated:  -457.450117

Fermi level: -6.81779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12891    0.21275
  0   319     -7.12840    0.21270
  0   320     -6.81678    0.11055
  0   321     -6.72585    0.06335

  1   318     -7.14627    0.42840
  1   319     -7.12861    0.42544
  1   320     -6.75985    0.15960
  1   321     -6.64912    0.06943



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41454
  1 Sn   -0.00000    0.00601   -2.42287
  2 Sn   -0.00000    0.01002    1.45426
  3 O    -2.38668   -0.00160   -0.71380
  4 O     2.38668   -0.00160   -0.71380
  5 O     0.00000   -0.00721    0.01170
  6 O     0.00000   -0.00263    0.33684
  7 Sn   -0.00000    0.00281    0.71428
  8 Sn   -0.00000    0.01249    0.34906
  9 O    -0.91692    0.05918    0.02806
 10 O     0.91692    0.05918    0.02806
 11 O    -0.00000    0.00491   -0.37527
 12 O    -0.00000    0.01050    0.01651
 13 Sn    0.00000   -0.05949    0.06113
 14 Sn    0.00000   -0.05677    0.01677
 15 O    -0.00822    0.01143   -0.01601
 16 O     0.00822    0.01143   -0.01601
 17 O    -0.00000    0.03216    0.02889
 18 O    -0.00000    0.08396   -0.02873
 19 Sn    0.00000   -0.04112    0.00574
 20 Ir    0.00000   -0.75517    0.84635
 21 O     0.42246   -0.36676   -0.51604
 22 O    -0.42246   -0.36676   -0.51604
 23 O    -0.00000    0.07830   -0.01934
 24 O    -0.00000    0.00043    1.37849
 25 Sn    0.00000   -0.01724   -2.38498
 26 Sn    0.00000   -0.00224    1.40539
 27 O    -2.40909   -0.02108   -0.73100
 28 O     2.40909   -0.02108   -0.73100
 29 O    -0.00000    0.00334   -0.02635
 30 O    -0.00000    0.00567    0.39524
 31 Sn    0.00000   -0.02801    0.71256
 32 Sn    0.00000   -0.10114    0.11674
 33 O    -0.97604   -0.05576    0.02658
 34 O     0.97604   -0.05576    0.02658
 35 O     0.00000   -0.06262   -0.48623
 36 O     0.00000   -0.00265   -0.00050
 37 Sn   -0.00000    0.01932   -0.06366
 38 Sn   -0.00000    0.03366   -0.00564
 39 O     0.00680    0.01778   -0.00543
 40 O    -0.00680    0.01778   -0.00543
 41 O     0.00000   -0.03860    0.07058
 42 O     0.00000   -0.03062   -0.00271
 43 Sn    0.00000   -0.04360    0.05900
 44 Sn   -0.00000    0.24544   -0.22811
 45 O    -0.20430   -0.22206    0.31243
 46 O     0.20430   -0.22206    0.31243
 47 O     0.00000   -0.04957   -0.04061
 48 O     0.00000   -0.00252    1.41822
 49 Sn   -0.00000    0.01118   -2.39090
 50 Sn    0.00000   -0.00770    1.44557
 51 O    -2.40861    0.02271   -0.72944
 52 O     2.40861    0.02271   -0.72944
 53 O    -0.00000    0.00322    0.02550
 54 O     0.00000   -0.00327    0.34148
 55 Sn   -0.00000    0.02619    0.72905
 56 Sn   -0.00000    0.07645    0.14864
 57 O    -0.98890   -0.02014    0.06936
 58 O     0.98890   -0.02014    0.06936
 59 O    -0.00000    0.03080   -0.41491
 60 O     0.00000   -0.03100   -0.02859
 61 Sn   -0.00000    0.07820    0.01398
 62 Sn   -0.00000    0.02251    0.04826
 63 O     0.01091   -0.03290   -0.02030
 64 O    -0.01091   -0.03290   -0.02030
 65 O     0.00000   -0.06990   -0.07315
 66 O     0.00000   -0.04725   -0.03963
 67 Sn   -0.00000    0.09557    0.05410
 68 Sn   -0.00000    0.35962    0.08335
 69 O    -0.02385   -0.09583    0.03815
 70 O     0.02385   -0.09583    0.03815
 71 O     0.00000   -0.04170   -0.01238
 72 N    -0.00000    0.03246    0.79071
 73 N    -0.00000    0.22885    0.06619
 74 O    -0.00000    1.39640   -1.16852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.830691   26.419220    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.863120   26.957003    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.233249   24.131718    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:59:50  -3.26   +inf  -457.440003    3      1      
iter:   2  18:01:49  -4.17  -4.01  -457.433547    3      1      
iter:   3  18:03:45  -4.74  -3.98  -457.437173    3      1      
iter:   4  18:05:44  -4.87  -4.28  -457.435699    3      1      
iter:   5  18:07:42  -5.04  -4.34  -457.436355    3      1      
iter:   6  18:09:41  -5.42  -4.67  -457.436632    2      1      
iter:   7  18:11:39  -6.05  -4.86  -457.436742    2      1      
iter:   8  18:13:38  -6.70  -5.01  -457.436763    2      1      
iter:   9  18:15:36  -6.96  -5.05  -457.436472    2      1      
iter:  10  18:17:32  -7.45  -5.09  -457.436848    2      1      

Converged after 10 iterations.

Dipole moment: (-61.895698, -50.805851, -0.414050) |e|*Ang

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

Kinetic:       +780.202259
Potential:     -744.045961
External:        +0.000000
XC:            -512.856355
Entropy (-ST):   -0.331322
Local:          +19.428870
--------------------------
Free energy:   -457.602509
Extrapolated:  -457.436848

Fermi level: -6.81632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12802    0.21280
  0   319     -7.12751    0.21275
  0   320     -6.81596    0.11091
  0   321     -6.72347    0.06294

  1   318     -7.14538    0.42849
  1   319     -7.12772    0.42554
  1   320     -6.75742    0.15860
  1   321     -6.64856    0.06996



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41491
  1 Sn   -0.00000    0.00600   -2.42273
  2 Sn   -0.00000    0.01002    1.45546
  3 O    -2.38603   -0.00160   -0.71323
  4 O     2.38603   -0.00160   -0.71323
  5 O     0.00000   -0.00720    0.01172
  6 O     0.00000   -0.00262    0.33684
  7 Sn   -0.00000    0.00275    0.71471
  8 Sn   -0.00000    0.01246    0.34889
  9 O    -0.91697    0.05925    0.02815
 10 O     0.91697    0.05925    0.02815
 11 O    -0.00000    0.00504   -0.37539
 12 O    -0.00000    0.01069    0.01719
 13 Sn    0.00000   -0.06105    0.06201
 14 Sn    0.00000   -0.05753    0.01744
 15 O    -0.00813    0.01171   -0.01628
 16 O     0.00813    0.01171   -0.01628
 17 O    -0.00000    0.03059    0.03107
 18 O    -0.00000    0.08508   -0.02902
 19 Sn    0.00000   -0.04158    0.00514
 20 Ir    0.00000   -0.75599    0.84004
 21 O     0.43117   -0.37475   -0.52618
 22 O    -0.43117   -0.37475   -0.52618
 23 O    -0.00000    0.07950   -0.01910
 24 O    -0.00000    0.00043    1.37886
 25 Sn    0.00000   -0.01724   -2.38484
 26 Sn    0.00000   -0.00224    1.40659
 27 O    -2.40844   -0.02108   -0.73043
 28 O     2.40844   -0.02108   -0.73043
 29 O    -0.00000    0.00332   -0.02635
 30 O    -0.00000    0.00566    0.39526
 31 Sn    0.00000   -0.02805    0.71292
 32 Sn    0.00000   -0.10106    0.11690
 33 O    -0.97611   -0.05578    0.02672
 34 O     0.97611   -0.05578    0.02672
 35 O     0.00000   -0.06273   -0.48628
 36 O     0.00000   -0.00281   -0.00040
 37 Sn   -0.00000    0.02033   -0.06436
 38 Sn   -0.00000    0.03430   -0.00530
 39 O     0.00714    0.01780   -0.00519
 40 O    -0.00714    0.01780   -0.00519
 41 O     0.00000   -0.03959    0.07114
 42 O     0.00000   -0.03101   -0.00205
 43 Sn    0.00000   -0.04411    0.05872
 44 Sn   -0.00000    0.24829   -0.22796
 45 O    -0.20678   -0.22433    0.31515
 46 O     0.20678   -0.22433    0.31515
 47 O     0.00000   -0.05032   -0.04026
 48 O     0.00000   -0.00252    1.41859
 49 Sn   -0.00000    0.01118   -2.39077
 50 Sn    0.00000   -0.00770    1.44680
 51 O    -2.40796    0.02271   -0.72888
 52 O     2.40796    0.02271   -0.72888
 53 O    -0.00000    0.00323    0.02549
 54 O     0.00000   -0.00327    0.34145
 55 Sn   -0.00000    0.02629    0.72941
 56 Sn   -0.00000    0.07642    0.14907
 57 O    -0.98891   -0.02019    0.06942
 58 O     0.98891   -0.02019    0.06942
 59 O    -0.00000    0.03076   -0.41509
 60 O     0.00000   -0.03101   -0.02905
 61 Sn   -0.00000    0.07913    0.01443
 62 Sn   -0.00000    0.02266    0.04908
 63 O     0.01091   -0.03333   -0.02031
 64 O    -0.01091   -0.03333   -0.02031
 65 O     0.00000   -0.07062   -0.07424
 66 O     0.00000   -0.04792   -0.04028
 67 Sn   -0.00000    0.09659    0.05411
 68 Sn   -0.00000    0.36414    0.08451
 69 O    -0.02391   -0.09646    0.03834
 70 O     0.02391   -0.09646    0.03834
 71 O     0.00000   -0.04228   -0.01226
 72 N     0.00000   -0.00370    0.74687
 73 N    -0.00000    0.17548    0.00082
 74 O    -0.00000    1.39965   -1.17655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.824563   26.411076    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.854592   26.943741    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.228038   24.130103    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:33  -3.19   +inf  -457.420233    3      1      
iter:   2  18:39:30  -4.09  -3.99  -457.426390    3      1      
iter:   3  18:41:27  -4.66  -4.00  -457.422753    3      1      
iter:   4  18:43:23  -4.81  -4.20  -457.422271    3      1      
iter:   5  18:45:20  -4.95  -4.35  -457.422884    2      1      
iter:   6  18:47:18  -5.35  -4.65  -457.422959    2      1      
iter:   7  18:49:12  -5.94  -4.84  -457.422645    2      1      
iter:   8  18:51:10  -6.51  -4.88  -457.422558    2      1      
iter:   9  18:53:09  -6.87  -4.88  -457.422836    2      1      
iter:  10  18:55:04  -7.23  -5.25  -457.422888    2      1      
iter:  11  18:56:59  -7.61  -5.41  -457.422909    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895700, -50.862654, -0.412538) |e|*Ang

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

Kinetic:       +780.384481
Potential:     -744.182208
External:        +0.000000
XC:            -512.887191
Entropy (-ST):   -0.331703
Local:          +19.427860
--------------------------
Free energy:   -457.588760
Extrapolated:  -457.422909

Fermi level: -6.81560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12691    0.21276
  0   319     -7.12640    0.21272
  0   320     -6.81527    0.11093
  0   321     -6.72183    0.06252

  1   318     -7.14427    0.42843
  1   319     -7.12662    0.42547
  1   320     -6.75600    0.15789
  1   321     -6.64897    0.07063



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41464
  1 Sn   -0.00000    0.00600   -2.42324
  2 Sn   -0.00000    0.01001    1.45387
  3 O    -2.38664   -0.00160   -0.71396
  4 O     2.38664   -0.00160   -0.71396
  5 O     0.00000   -0.00719    0.01175
  6 O     0.00000   -0.00261    0.33695
  7 Sn   -0.00000    0.00267    0.71449
  8 Sn   -0.00000    0.01240    0.34826
  9 O    -0.91700    0.05938    0.02819
 10 O     0.91700    0.05938    0.02819
 11 O    -0.00000    0.00519   -0.37532
 12 O    -0.00000    0.01077    0.01806
 13 Sn    0.00000   -0.06282    0.06261
 14 Sn    0.00000   -0.05840    0.01791
 15 O    -0.00794    0.01196   -0.01655
 16 O     0.00794    0.01196   -0.01655
 17 O    -0.00000    0.03022    0.03172
 18 O    -0.00000    0.08637   -0.02949
 19 Sn    0.00000   -0.04207    0.00449
 20 Ir    0.00000   -0.75759    0.82054
 21 O     0.44063   -0.38214   -0.53512
 22 O    -0.44063   -0.38214   -0.53512
 23 O    -0.00000    0.08101   -0.01893
 24 O    -0.00000    0.00043    1.37859
 25 Sn    0.00000   -0.01724   -2.38536
 26 Sn    0.00000   -0.00224    1.40500
 27 O    -2.40905   -0.02108   -0.73116
 28 O     2.40905   -0.02108   -0.73116
 29 O    -0.00000    0.00330   -0.02633
 30 O    -0.00000    0.00563    0.39538
 31 Sn    0.00000   -0.02805    0.71253
 32 Sn    0.00000   -0.10091    0.11664
 33 O    -0.97617   -0.05584    0.02678
 34 O     0.97617   -0.05584    0.02678
 35 O     0.00000   -0.06286   -0.48613
 36 O     0.00000   -0.00300   -0.00017
 37 Sn   -0.00000    0.02170   -0.06574
 38 Sn   -0.00000    0.03496   -0.00550
 39 O     0.00744    0.01774   -0.00521
 40 O    -0.00744    0.01774   -0.00521
 41 O     0.00000   -0.04038    0.07172
 42 O     0.00000   -0.03139   -0.00240
 43 Sn    0.00000   -0.04534    0.05854
 44 Sn   -0.00000    0.25162   -0.22731
 45 O    -0.20871   -0.22584    0.31813
 46 O     0.20871   -0.22584    0.31813
 47 O     0.00000   -0.05099   -0.04008
 48 O     0.00000   -0.00252    1.41831
 49 Sn   -0.00000    0.01118   -2.39125
 50 Sn    0.00000   -0.00770    1.44523
 51 O    -2.40856    0.02270   -0.72961
 52 O     2.40856    0.02270   -0.72961
 53 O    -0.00000    0.00324    0.02552
 54 O     0.00000   -0.00324    0.34152
 55 Sn   -0.00000    0.02638    0.72916
 56 Sn   -0.00000    0.07635    0.14907
 57 O    -0.98888   -0.02026    0.06942
 58 O     0.98888   -0.02026    0.06942
 59 O    -0.00000    0.03073   -0.41513
 60 O     0.00000   -0.03100   -0.02940
 61 Sn   -0.00000    0.08023    0.01455
 62 Sn   -0.00000    0.02292    0.05002
 63 O     0.01094   -0.03361   -0.02042
 64 O    -0.01094   -0.03361   -0.02042
 65 O     0.00000   -0.07137   -0.07585
 66 O     0.00000   -0.04868   -0.04064
 67 Sn   -0.00000    0.09829    0.05418
 68 Sn   -0.00000    0.36840    0.08461
 69 O    -0.02381   -0.09777    0.03846
 70 O     0.02381   -0.09777    0.03846
 71 O     0.00000   -0.04324   -0.01173
 72 N    -0.00000    0.02790    0.75911
 73 N    -0.00000    0.16138    0.07586
 74 O    -0.00000    1.41746   -1.18206

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.818573   26.403497    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.846616   26.931747    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.223014   24.128934    ( 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  19:15:00  -3.26   +inf  -457.409982    3      1      
iter:   2  19:17:00  -4.17  -4.19  -457.408424    3      1      
iter:   3  19:18:57  -4.75  -4.19  -457.409704    2      1      
iter:   4  19:20:55  -4.80  -4.27  -457.408265    3      1      
iter:   5  19:22:51  -5.08  -4.36  -457.408933    2      1      
iter:   6  19:24:45  -5.52  -4.67  -457.409247    2      1      
iter:   7  19:26:43  -6.13  -4.86  -457.409034    2      1      
iter:   8  19:28:41  -6.77  -5.02  -457.408989    2      1      
iter:   9  19:30:36  -7.09  -5.05  -457.409079    2      1      
iter:  10  19:32:36  -7.35  -5.27  -457.409193    2      1      
iter:  11  19:34:30  -7.95  -5.46  -457.409089    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895691, -50.917242, -0.411405) |e|*Ang

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

Kinetic:       +780.531870
Potential:     -744.289694
External:        +0.000000
XC:            -512.912660
Entropy (-ST):   -0.332018
Local:          +19.427403
--------------------------
Free energy:   -457.575098
Extrapolated:  -457.409089

Fermi level: -6.81485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12589    0.21274
  0   319     -7.12538    0.21269
  0   320     -6.81466    0.11100
  0   321     -6.72021    0.06213

  1   318     -7.14325    0.42839
  1   319     -7.12559    0.42542
  1   320     -6.75452    0.15715
  1   321     -6.64930    0.07127



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41437
  1 Sn   -0.00000    0.00599   -2.42306
  2 Sn   -0.00000    0.01001    1.45400
  3 O    -2.38679   -0.00159   -0.71399
  4 O     2.38679   -0.00159   -0.71399
  5 O     0.00000   -0.00718    0.01177
  6 O     0.00000   -0.00259    0.33689
  7 Sn   -0.00000    0.00260    0.71463
  8 Sn   -0.00000    0.01235    0.34789
  9 O    -0.91703    0.05949    0.02816
 10 O     0.91703    0.05949    0.02816
 11 O    -0.00000    0.00532   -0.37535
 12 O    -0.00000    0.01089    0.01897
 13 Sn    0.00000   -0.06458    0.06328
 14 Sn    0.00000   -0.05921    0.01838
 15 O    -0.00780    0.01220   -0.01682
 16 O     0.00780    0.01220   -0.01682
 17 O    -0.00000    0.02943    0.03311
 18 O    -0.00000    0.08753   -0.02977
 19 Sn    0.00000   -0.04259    0.00360
 20 Ir    0.00000   -0.76102    0.81670
 21 O     0.44907   -0.38948   -0.54386
 22 O    -0.44907   -0.38948   -0.54386
 23 O    -0.00000    0.08204   -0.01877
 24 O    -0.00000    0.00043    1.37831
 25 Sn    0.00000   -0.01723   -2.38519
 26 Sn    0.00000   -0.00223    1.40512
 27 O    -2.40920   -0.02108   -0.73119
 28 O     2.40920   -0.02108   -0.73119
 29 O    -0.00000    0.00328   -0.02632
 30 O    -0.00000    0.00560    0.39533
 31 Sn    0.00000   -0.02807    0.71253
 32 Sn    0.00000   -0.10079    0.11665
 33 O    -0.97621   -0.05588    0.02679
 34 O     0.97621   -0.05588    0.02679
 35 O     0.00000   -0.06299   -0.48611
 36 O     0.00000   -0.00318   -0.00000
 37 Sn   -0.00000    0.02306   -0.06688
 38 Sn   -0.00000    0.03559   -0.00553
 39 O     0.00771    0.01774   -0.00520
 40 O    -0.00771    0.01774   -0.00520
 41 O     0.00000   -0.04120    0.07224
 42 O     0.00000   -0.03171   -0.00229
 43 Sn    0.00000   -0.04618    0.05815
 44 Sn   -0.00000    0.25453   -0.22715
 45 O    -0.21057   -0.22746    0.32080
 46 O     0.21057   -0.22746    0.32080
 47 O     0.00000   -0.05146   -0.04012
 48 O     0.00000   -0.00253    1.41804
 49 Sn   -0.00000    0.01118   -2.39107
 50 Sn    0.00000   -0.00770    1.44537
 51 O    -2.40872    0.02271   -0.72964
 52 O     2.40872    0.02271   -0.72964
 53 O    -0.00000    0.00325    0.02553
 54 O     0.00000   -0.00323    0.34142
 55 Sn   -0.00000    0.02647    0.72926
 56 Sn   -0.00000    0.07629    0.14933
 57 O    -0.98886   -0.02032    0.06937
 58 O     0.98886   -0.02032    0.06937
 59 O    -0.00000    0.03070   -0.41524
 60 O     0.00000   -0.03099   -0.02978
 61 Sn   -0.00000    0.08120    0.01473
 62 Sn   -0.00000    0.02314    0.05085
 63 O     0.01093   -0.03395   -0.02051
 64 O    -0.01093   -0.03395   -0.02051
 65 O     0.00000   -0.07203   -0.07705
 66 O     0.00000   -0.04940   -0.04080
 67 Sn   -0.00000    0.09966    0.05389
 68 Sn   -0.00000    0.37273    0.08492
 69 O    -0.02370   -0.09853    0.03851
 70 O     0.02370   -0.09853    0.03851
 71 O     0.00000   -0.04385   -0.01141
 72 N    -0.00000    0.08715    0.74866
 73 N    -0.00000    0.09985    0.11827
 74 O    -0.00000    1.43757   -1.19879

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O     Ir                
       Sn   On    O               
        O Sn  O    Sn   O         
            O   OSn   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    1.812429   26.395771    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.838003   26.919450    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.217928   24.128213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:52:32  -3.23   +inf  -457.393529    3      1      
iter:   2  19:54:29  -4.14  -4.12  -457.394695    2      1      
iter:   3  19:56:25  -4.71  -4.15  -457.392816    3      1      
iter:   4  19:58:23  -4.80  -4.18  -457.394056    3      1      
iter:   5  20:00:20  -5.11  -4.38  -457.393520    3      1      
iter:   6  20:02:20  -5.45  -4.54  -457.393600    3      1      
iter:   7  20:04:19  -6.05  -4.72  -457.394075    2      1      
iter:   8  20:06:16  -6.42  -4.90  -457.393951    2      1      
iter:   9  20:08:17  -6.91  -4.95  -457.393549    2      1      
iter:  10  20:10:18  -7.38  -5.10  -457.393758    2      1      
iter:  11  20:12:13  -7.56  -5.28  -457.393681    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895650, -50.977045, -0.411092) |e|*Ang

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

Kinetic:       +780.582439
Potential:     -744.317538
External:        +0.000000
XC:            -512.920251
Entropy (-ST):   -0.332278
Local:          +19.427808
--------------------------
Free energy:   -457.559820
Extrapolated:  -457.393681

Fermi level: -6.81462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12560    0.21273
  0   319     -7.12509    0.21269
  0   320     -6.81465    0.11112
  0   321     -6.71915    0.06176

  1   318     -7.14296    0.42838
  1   319     -7.12530    0.42541
  1   320     -6.75355    0.15640
  1   321     -6.65006    0.07187



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.41460
  1 Sn   -0.00000    0.00599   -2.42291
  2 Sn   -0.00000    0.01001    1.45437
  3 O    -2.38677   -0.00159   -0.71365
  4 O     2.38677   -0.00159   -0.71365
  5 O     0.00000   -0.00717    0.01186
  6 O     0.00000   -0.00258    0.33681
  7 Sn   -0.00000    0.00253    0.71495
  8 Sn   -0.00000    0.01231    0.34775
  9 O    -0.91707    0.05962    0.02811
 10 O     0.91707    0.05962    0.02811
 11 O    -0.00000    0.00544   -0.37563
 12 O    -0.00000    0.01099    0.01962
 13 Sn    0.00000   -0.06638    0.06420
 14 Sn    0.00000   -0.05997    0.01911
 15 O    -0.00760    0.01247   -0.01733
 16 O     0.00760    0.01247   -0.01733
 17 O    -0.00000    0.02870    0.03452
 18 O    -0.00000    0.08861   -0.03063
 19 Sn    0.00000   -0.04277    0.00205
 20 Ir    0.00000   -0.76762    0.82701
 21 O     0.45735   -0.39599   -0.55332
 22 O    -0.45735   -0.39599   -0.55332
 23 O    -0.00000    0.08339   -0.01911
 24 O    -0.00000    0.00043    1.37855
 25 Sn    0.00000   -0.01723   -2.38504
 26 Sn    0.00000   -0.00223    1.40549
 27 O    -2.40918   -0.02109   -0.73084
 28 O     2.40918   -0.02109   -0.73084
 29 O    -0.00000    0.00326   -0.02624
 30 O    -0.00000    0.00557    0.39525
 31 Sn    0.00000   -0.02809    0.71274
 32 Sn    0.00000   -0.10064    0.11689
 33 O    -0.97627   -0.05595    0.02679
 34 O     0.97627   -0.05595    0.02679
 35 O     0.00000   -0.06312   -0.48634
 36 O     0.00000   -0.00337   -0.00017
 37 Sn   -0.00000    0.02450   -0.06764
 38 Sn   -0.00000    0.03619   -0.00534
 39 O     0.00807    0.01768   -0.00540
 40 O    -0.00807    0.01768   -0.00540
 41 O     0.00000   -0.04202    0.07229
 42 O     0.00000   -0.03199   -0.00276
 43 Sn    0.00000   -0.04711    0.05741
 44 Sn   -0.00000    0.25726   -0.22747
 45 O    -0.21243   -0.22932    0.32296
 46 O     0.21243   -0.22932    0.32296
 47 O     0.00000   -0.05191   -0.04050
 48 O     0.00000   -0.00251    1.41827
 49 Sn   -0.00000    0.01118   -2.39090
 50 Sn    0.00000   -0.00770    1.44576
 51 O    -2.40870    0.02271   -0.72930
 52 O     2.40870    0.02271   -0.72930
 53 O    -0.00000    0.00327    0.02561
 54 O     0.00000   -0.00321    0.34130
 55 Sn   -0.00000    0.02657    0.72959
 56 Sn   -0.00000    0.07620    0.14981
 57 O    -0.98883   -0.02037    0.06929
 58 O     0.98883   -0.02037    0.06929
 59 O    -0.00000    0.03069   -0.41562
 60 O     0.00000   -0.03096   -0.03048
 61 Sn   -0.00000    0.08213    0.01522
 62 Sn   -0.00000    0.02333    0.05184
 63 O     0.01098   -0.03426   -0.02086
 64 O    -0.01098   -0.03426   -0.02086
 65 O     0.00000   -0.07263   -0.07873
 66 O     0.00000   -0.05009   -0.04184
 67 Sn   -0.00000    0.10084    0.05326
 68 Sn   -0.00000    0.37689    0.08439
 69 O    -0.02356   -0.09946    0.03790
 70 O     0.02356   -0.09946    0.03790
 71 O     0.00000   -0.04484   -0.01157
 72 N    -0.00000    0.09363    0.77102
 73 N    -0.00000    0.07785    0.16958
 74 O    -0.00000    1.44493   -1.22927

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O     Ir                
       Sn   On    O               
        O Sn  O    Sn   O         
            O   OSn   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    1.806393   26.388953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.829976   26.908694    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.212907   24.127852    ( 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  20:29:58  -3.30   +inf  -457.377062    3      1      
iter:   2  20:31:54  -4.22  -4.06  -457.380360    3      1      
iter:   3  20:33:50  -4.81  -4.08  -457.377869    3      1      
iter:   4  20:35:49  -4.98  -4.20  -457.378190    2      1      
iter:   5  20:37:44  -5.17  -4.37  -457.377896    3      1      
iter:   6  20:39:43  -5.45  -4.51  -457.377949    3      1      
iter:   7  20:41:41  -6.04  -4.69  -457.378530    2      1      
iter:   8  20:43:39  -6.49  -4.90  -457.378128    2      1      
iter:   9  20:45:38  -7.04  -5.09  -457.378212    2      1      
iter:  10  20:47:37  -7.36  -5.14  -457.378061    2      1      
iter:  11  20:49:34  -7.62  -5.19  -457.378348    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895626, -51.034491, -0.411295) |e|*Ang

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

Kinetic:       +780.605829
Potential:     -744.323043
External:        +0.000000
XC:            -512.924471
Entropy (-ST):   -0.332089
Local:          +19.429382
--------------------------
Free energy:   -457.544392
Extrapolated:  -457.378348

Fermi level: -6.81422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12583    0.21279
  0   319     -7.12531    0.21274
  0   320     -6.81475    0.11141
  0   321     -6.71793    0.06140

  1   318     -7.14318    0.42848
  1   319     -7.12553    0.42552
  1   320     -6.75224    0.15548
  1   321     -6.65046    0.07235



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.41478
  1 Sn   -0.00000    0.00598   -2.42261
  2 Sn   -0.00000    0.01000    1.45537
  3 O    -2.38617   -0.00159   -0.71332
  4 O     2.38617   -0.00159   -0.71332
  5 O     0.00000   -0.00716    0.01165
  6 O     0.00000   -0.00257    0.33650
  7 Sn   -0.00000    0.00247    0.71562
  8 Sn   -0.00000    0.01228    0.34786
  9 O    -0.91716    0.05973    0.02804
 10 O     0.91716    0.05973    0.02804
 11 O    -0.00000    0.00556   -0.37605
 12 O    -0.00000    0.01119    0.02020
 13 Sn    0.00000   -0.06809    0.06539
 14 Sn    0.00000   -0.06068    0.02008
 15 O    -0.00750    0.01274   -0.01770
 16 O     0.00750    0.01274   -0.01770
 17 O    -0.00000    0.02728    0.03619
 18 O    -0.00000    0.08963   -0.03107
 19 Sn    0.00000   -0.04311    0.00142
 20 Ir    0.00000   -0.77628    0.85471
 21 O     0.46520   -0.40201   -0.56200
 22 O    -0.46520   -0.40201   -0.56200
 23 O    -0.00000    0.08476   -0.01882
 24 O    -0.00000    0.00043    1.37872
 25 Sn    0.00000   -0.01723   -2.38475
 26 Sn    0.00000   -0.00222    1.40649
 27 O    -2.40859   -0.02109   -0.73051
 28 O     2.40859   -0.02109   -0.73051
 29 O    -0.00000    0.00324   -0.02647
 30 O    -0.00000    0.00554    0.39496
 31 Sn    0.00000   -0.02811    0.71333
 32 Sn    0.00000   -0.10053    0.11740
 33 O    -0.97639   -0.05601    0.02674
 34 O     0.97639   -0.05601    0.02674
 35 O     0.00000   -0.06323   -0.48670
 36 O     0.00000   -0.00353   -0.00041
 37 Sn   -0.00000    0.02565   -0.06796
 38 Sn   -0.00000    0.03677   -0.00477
 39 O     0.00841    0.01764   -0.00539
 40 O    -0.00841    0.01764   -0.00539
 41 O     0.00000   -0.04284    0.07240
 42 O     0.00000   -0.03229   -0.00252
 43 Sn    0.00000   -0.04781    0.05757
 44 Sn   -0.00000    0.25956   -0.22627
 45 O    -0.21424   -0.23118    0.32569
 46 O     0.21424   -0.23118    0.32569
 47 O     0.00000   -0.05259   -0.04014
 48 O     0.00000   -0.00250    1.41844
 49 Sn   -0.00000    0.01118   -2.39060
 50 Sn    0.00000   -0.00770    1.44678
 51 O    -2.40810    0.02271   -0.72897
 52 O     2.40810    0.02271   -0.72897
 53 O    -0.00000    0.00328    0.02537
 54 O     0.00000   -0.00319    0.34096
 55 Sn   -0.00000    0.02665    0.73023
 56 Sn   -0.00000    0.07614    0.15055
 57 O    -0.98887   -0.02042    0.06917
 58 O     0.98887   -0.02042    0.06917
 59 O    -0.00000    0.03067   -0.41612
 60 O     0.00000   -0.03094   -0.03121
 61 Sn   -0.00000    0.08296    0.01601
 62 Sn   -0.00000    0.02348    0.05302
 63 O     0.01095   -0.03460   -0.02103
 64 O    -0.01095   -0.03460   -0.02103
 65 O     0.00000   -0.07329   -0.08016
 66 O     0.00000   -0.05071   -0.04240
 67 Sn   -0.00000    0.10193    0.05331
 68 Sn   -0.00000    0.38098    0.08550
 69 O    -0.02347   -0.10026    0.03799
 70 O     0.02347   -0.10026    0.03799
 71 O     0.00000   -0.04566   -0.01142
 72 N    -0.00000    0.13751    0.82446
 73 N    -0.00000    0.12204    0.21479
 74 O    -0.00000    1.45673   -1.25919

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.800732   26.382740    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.822527   26.898582    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.207794   24.128133    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:07:31  -3.35   +inf  -457.349709    3      1      
iter:   2  21:09:27  -4.14  -3.52  -457.381931    4      1      
iter:   3  21:11:26  -4.69  -3.48  -457.362865    3      1      
iter:   4  21:13:22  -4.88  -4.11  -457.358691    3      1      
iter:   5  21:15:20  -5.49  -4.06  -457.361966    3      1      
iter:   6  21:17:19  -5.36  -4.40  -457.361143    3      1      
iter:   7  21:19:16  -5.78  -4.59  -457.361770    2      1      
iter:   8  21:21:16  -6.25  -4.80  -457.362036    2      1      
iter:   9  21:23:15  -6.67  -4.93  -457.362012    2      1      
iter:  10  21:25:13  -7.28  -4.96  -457.361756    2      1      
iter:  11  21:27:07  -7.44  -5.10  -457.361853    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895584, -51.089321, -0.411687) |e|*Ang

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

Kinetic:       +780.600729
Potential:     -744.303118
External:        +0.000000
XC:            -512.924239
Entropy (-ST):   -0.332526
Local:          +19.431037
--------------------------
Free energy:   -457.528116
Extrapolated:  -457.361853

Fermi level: -6.81474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12608    0.21276
  0   319     -7.12557    0.21272
  0   320     -6.81528    0.11141
  0   321     -6.71769    0.06106

  1   318     -7.14344    0.42844
  1   319     -7.12577    0.42547
  1   320     -6.75210    0.15482
  1   321     -6.65199    0.07296



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41448
  1 Sn   -0.00000    0.00598   -2.42260
  2 Sn   -0.00000    0.01000    1.45548
  3 O    -2.38593   -0.00158   -0.71338
  4 O     2.38593   -0.00158   -0.71338
  5 O     0.00000   -0.00716    0.01129
  6 O     0.00000   -0.00256    0.33618
  7 Sn   -0.00000    0.00240    0.71624
  8 Sn   -0.00000    0.01225    0.34804
  9 O    -0.91722    0.05985    0.02792
 10 O     0.91722    0.05985    0.02792
 11 O    -0.00000    0.00567   -0.37649
 12 O    -0.00000    0.01130    0.02090
 13 Sn    0.00000   -0.06995    0.06660
 14 Sn    0.00000   -0.06137    0.02128
 15 O    -0.00742    0.01299   -0.01802
 16 O     0.00742    0.01299   -0.01802
 17 O    -0.00000    0.02668    0.03857
 18 O    -0.00000    0.09064   -0.03131
 19 Sn    0.00000   -0.04342    0.00042
 20 Ir    0.00000   -0.79040    0.89553
 21 O     0.47263   -0.40741   -0.56977
 22 O    -0.47263   -0.40741   -0.56977
 23 O    -0.00000    0.08596   -0.01868
 24 O    -0.00000    0.00043    1.37842
 25 Sn    0.00000   -0.01722   -2.38475
 26 Sn    0.00000   -0.00222    1.40660
 27 O    -2.40835   -0.02108   -0.73056
 28 O     2.40835   -0.02108   -0.73056
 29 O    -0.00000    0.00321   -0.02685
 30 O    -0.00000    0.00552    0.39464
 31 Sn    0.00000   -0.02812    0.71385
 32 Sn    0.00000   -0.10040    0.11804
 33 O    -0.97647   -0.05608    0.02665
 34 O     0.97647   -0.05608    0.02665
 35 O     0.00000   -0.06335   -0.48710
 36 O     0.00000   -0.00371   -0.00067
 37 Sn   -0.00000    0.02710   -0.06828
 38 Sn   -0.00000    0.03735   -0.00408
 39 O     0.00864    0.01759   -0.00543
 40 O    -0.00864    0.01759   -0.00543
 41 O     0.00000   -0.04362    0.07243
 42 O     0.00000   -0.03259   -0.00237
 43 Sn    0.00000   -0.04858    0.05728
 44 Sn   -0.00000    0.26163   -0.22547
 45 O    -0.21578   -0.23295    0.32866
 46 O     0.21578   -0.23295    0.32866
 47 O     0.00000   -0.05311   -0.03983
 48 O     0.00000   -0.00255    1.41814
 49 Sn   -0.00000    0.01118   -2.39058
 50 Sn    0.00000   -0.00770    1.44691
 51 O    -2.40786    0.02270   -0.72902
 52 O     2.40786    0.02270   -0.72902
 53 O    -0.00000    0.00330    0.02500
 54 O     0.00000   -0.00317    0.34060
 55 Sn   -0.00000    0.02673    0.73081
 56 Sn   -0.00000    0.07606    0.15141
 57 O    -0.98885   -0.02047    0.06900
 58 O     0.98885   -0.02047    0.06900
 59 O    -0.00000    0.03066   -0.41666
 60 O     0.00000   -0.03091   -0.03193
 61 Sn   -0.00000    0.08379    0.01678
 62 Sn   -0.00000    0.02362    0.05439
 63 O     0.01089   -0.03489   -0.02121
 64 O    -0.01089   -0.03489   -0.02121
 65 O     0.00000   -0.07383   -0.08161
 66 O     0.00000   -0.05132   -0.04271
 67 Sn   -0.00000    0.10305    0.05309
 68 Sn   -0.00000    0.38528    0.08632
 69 O    -0.02319   -0.10100    0.03803
 70 O     0.02319   -0.10100    0.03803
 71 O     0.00000   -0.04647   -0.01117
 72 N    -0.00000    0.13587    0.81919
 73 N    -0.00000    0.09528    0.17462
 74 O    -0.00000    1.48793   -1.30353

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.795382   26.377158    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.815644   26.889151    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.203075   24.129008    ( 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  21:45:02  -3.41   +inf  -457.335094    3      1      
iter:   2  21:47:00  -4.19  -3.54  -457.365238    4      1      
iter:   3  21:48:58  -4.74  -3.51  -457.347345    3      1      
iter:   4  21:50:54  -4.92  -4.12  -457.343934    3      1      
iter:   5  21:52:54  -5.58  -4.10  -457.347533    3      1      
iter:   6  21:54:50  -5.36  -4.35  -457.345962    3      1      
iter:   7  21:56:48  -5.80  -4.61  -457.346596    2      1      
iter:   8  21:58:47  -6.30  -4.83  -457.346733    2      1      
iter:   9  22:00:45  -6.69  -4.95  -457.346774    2      1      
iter:  10  22:02:45  -7.20  -4.98  -457.346606    2      1      
iter:  11  22:04:38  -7.51  -5.09  -457.346678    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895519, -51.140891, -0.412879) |e|*Ang

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

Kinetic:       +780.584025
Potential:     -744.273539
External:        +0.000000
XC:            -512.923168
Entropy (-ST):   -0.332820
Local:          +19.432415
--------------------------
Free energy:   -457.513088
Extrapolated:  -457.346678

Fermi level: -6.81578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12720    0.21277
  0   319     -7.12669    0.21273
  0   320     -6.81626    0.11138
  0   321     -6.71803    0.06075

  1   318     -7.14453    0.42844
  1   319     -7.12690    0.42549
  1   320     -6.75254    0.15420
  1   321     -6.65386    0.07347



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41449
  1 Sn   -0.00000    0.00597   -2.42219
  2 Sn   -0.00000    0.01000    1.45563
  3 O    -2.38614   -0.00158   -0.71391
  4 O     2.38614   -0.00158   -0.71391
  5 O     0.00000   -0.00715    0.01065
  6 O     0.00000   -0.00255    0.33554
  7 Sn   -0.00000    0.00235    0.71686
  8 Sn   -0.00000    0.01222    0.34814
  9 O    -0.91733    0.05997    0.02761
 10 O     0.91733    0.05997    0.02761
 11 O    -0.00000    0.00577   -0.37714
 12 O    -0.00000    0.01141    0.02142
 13 Sn    0.00000   -0.07168    0.06783
 14 Sn    0.00000   -0.06197    0.02245
 15 O    -0.00733    0.01323   -0.01855
 16 O     0.00733    0.01323   -0.01855
 17 O    -0.00000    0.02616    0.04000
 18 O    -0.00000    0.09150   -0.03201
 19 Sn    0.00000   -0.04368   -0.00036
 20 Ir    0.00000   -0.80858    0.95254
 21 O     0.47903   -0.41165   -0.57636
 22 O    -0.47903   -0.41165   -0.57636
 23 O    -0.00000    0.08710   -0.01854
 24 O    -0.00000    0.00043    1.37842
 25 Sn    0.00000   -0.01721   -2.38435
 26 Sn    0.00000   -0.00222    1.40675
 27 O    -2.40856   -0.02109   -0.73109
 28 O     2.40856   -0.02109   -0.73109
 29 O    -0.00000    0.00319   -0.02750
 30 O    -0.00000    0.00549    0.39401
 31 Sn    0.00000   -0.02813    0.71440
 32 Sn    0.00000   -0.10029    0.11861
 33 O    -0.97659   -0.05615    0.02638
 34 O     0.97659   -0.05615    0.02638
 35 O     0.00000   -0.06346   -0.48770
 36 O     0.00000   -0.00387   -0.00117
 37 Sn   -0.00000    0.02839   -0.06835
 38 Sn   -0.00000    0.03789   -0.00335
 39 O     0.00887    0.01753   -0.00573
 40 O    -0.00887    0.01753   -0.00573
 41 O     0.00000   -0.04422    0.07202
 42 O     0.00000   -0.03279   -0.00264
 43 Sn    0.00000   -0.04920    0.05718
 44 Sn   -0.00000    0.26327   -0.22404
 45 O    -0.21675   -0.23417    0.33149
 46 O     0.21675   -0.23417    0.33149
 47 O     0.00000   -0.05354   -0.03964
 48 O     0.00000   -0.00254    1.41815
 49 Sn   -0.00000    0.01118   -2.39017
 50 Sn    0.00000   -0.00770    1.44708
 51 O    -2.40807    0.02270   -0.72955
 52 O     2.40807    0.02270   -0.72955
 53 O    -0.00000    0.00331    0.02434
 54 O     0.00000   -0.00316    0.33993
 55 Sn   -0.00000    0.02680    0.73142
 56 Sn   -0.00000    0.07598    0.15217
 57 O    -0.98889   -0.02052    0.06865
 58 O     0.98889   -0.02052    0.06865
 59 O    -0.00000    0.03066   -0.41737
 60 O     0.00000   -0.03087   -0.03284
 61 Sn   -0.00000    0.08451    0.01774
 62 Sn   -0.00000    0.02371    0.05572
 63 O     0.01085   -0.03514   -0.02159
 64 O    -0.01085   -0.03514   -0.02159
 65 O     0.00000   -0.07439   -0.08332
 66 O     0.00000   -0.05188   -0.04335
 67 Sn   -0.00000    0.10401    0.05293
 68 Sn   -0.00000    0.38924    0.08770
 69 O    -0.02299   -0.10173    0.03790
 70 O     0.02299   -0.10173    0.03790
 71 O     0.00000   -0.04732   -0.01103
 72 N    -0.00000    0.14265    0.80043
 73 N    -0.00000    0.03930    0.19057
 74 O    -0.00000    1.51207   -1.35750

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.789697   26.371405    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.808255   26.879823    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.198435   24.130231    ( 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  22:25:03  -3.38   +inf  -457.315823    3      1      
iter:   2  22:26:58  -4.09  -3.42  -457.357475    4      1      
iter:   3  22:28:57  -4.66  -3.39  -457.332581    3      1      
iter:   4  22:30:55  -4.89  -4.03  -457.327726    3      1      
iter:   5  22:32:54  -5.45  -4.07  -457.330369    3      1      
iter:   6  22:34:53  -5.35  -4.36  -457.329984    3      1      
iter:   7  22:36:50  -5.76  -4.55  -457.330270    2      1      
iter:   8  22:38:49  -6.16  -4.66  -457.330797    2      1      
iter:   9  22:40:48  -6.71  -4.88  -457.330783    2      1      
iter:  10  22:42:47  -7.04  -4.93  -457.330514    2      1      
iter:  11  22:44:41  -7.58  -5.16  -457.330557    1      1      

Converged after 11 iterations.

Dipole moment: (-61.895440, -51.196839, -0.413569) |e|*Ang

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

Kinetic:       +780.512943
Potential:     -744.199708
External:        +0.000000
XC:            -512.910112
Entropy (-ST):   -0.333431
Local:          +19.433035
--------------------------
Free energy:   -457.497273
Extrapolated:  -457.330557

Fermi level: -6.81666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12759    0.21273
  0   319     -7.12708    0.21268
  0   320     -6.81697    0.11128
  0   321     -6.71826    0.06047

  1   318     -7.14494    0.42837
  1   319     -7.12729    0.42540
  1   320     -6.75289    0.15367
  1   321     -6.65570    0.07406



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41406
  1 Sn   -0.00000    0.00597   -2.42184
  2 Sn   -0.00000    0.00999    1.45609
  3 O    -2.38604   -0.00158   -0.71360
  4 O     2.38604   -0.00158   -0.71360
  5 O     0.00000   -0.00715    0.01069
  6 O     0.00000   -0.00255    0.33528
  7 Sn   -0.00000    0.00229    0.71749
  8 Sn   -0.00000    0.01219    0.34853
  9 O    -0.91737    0.06009    0.02747
 10 O     0.91737    0.06009    0.02747
 11 O    -0.00000    0.00586   -0.37760
 12 O    -0.00000    0.01151    0.02207
 13 Sn    0.00000   -0.07359    0.06906
 14 Sn    0.00000   -0.06254    0.02355
 15 O    -0.00726    0.01342   -0.01898
 16 O     0.00726    0.01342   -0.01898
 17 O    -0.00000    0.02580    0.04198
 18 O    -0.00000    0.09236   -0.03253
 19 Sn    0.00000   -0.04360   -0.00085
 20 Ir    0.00000   -0.82889    1.01164
 21 O     0.48476   -0.41496   -0.58275
 22 O    -0.48476   -0.41496   -0.58275
 23 O    -0.00000    0.08795   -0.01846
 24 O    -0.00000    0.00043    1.37800
 25 Sn    0.00000   -0.01721   -2.38400
 26 Sn    0.00000   -0.00221    1.40721
 27 O    -2.40846   -0.02109   -0.73078
 28 O     2.40846   -0.02109   -0.73078
 29 O    -0.00000    0.00317   -0.02746
 30 O    -0.00000    0.00546    0.39375
 31 Sn    0.00000   -0.02813    0.71493
 32 Sn    0.00000   -0.10015    0.11947
 33 O    -0.97665   -0.05623    0.02625
 34 O     0.97665   -0.05623    0.02625
 35 O     0.00000   -0.06356   -0.48811
 36 O     0.00000   -0.00401   -0.00155
 37 Sn   -0.00000    0.02989   -0.06834
 38 Sn   -0.00000    0.03834   -0.00265
 39 O     0.00906    0.01751   -0.00595
 40 O    -0.00906    0.01751   -0.00595
 41 O     0.00000   -0.04477    0.07160
 42 O     0.00000   -0.03291   -0.00283
 43 Sn    0.00000   -0.05003    0.05677
 44 Sn   -0.00000    0.26498   -0.22359
 45 O    -0.21752   -0.23555    0.33361
 46 O     0.21752   -0.23555    0.33361
 47 O     0.00000   -0.05382   -0.03956
 48 O     0.00000   -0.00254    1.41772
 49 Sn   -0.00000    0.01118   -2.38980
 50 Sn    0.00000   -0.00771    1.44755
 51 O    -2.40797    0.02270   -0.72925
 52 O     2.40797    0.02270   -0.72925
 53 O    -0.00000    0.00333    0.02438
 54 O     0.00000   -0.00313    0.33964
 55 Sn   -0.00000    0.02687    0.73204
 56 Sn   -0.00000    0.07589    0.15321
 57 O    -0.98885   -0.02056    0.06846
 58 O     0.98885   -0.02056    0.06846
 59 O    -0.00000    0.03065   -0.41790
 60 O     0.00000   -0.03083   -0.03361
 61 Sn   -0.00000    0.08520    0.01848
 62 Sn   -0.00000    0.02384    0.05699
 63 O     0.01077   -0.03537   -0.02189
 64 O    -0.01077   -0.03537   -0.02189
 65 O     0.00000   -0.07493   -0.08503
 66 O     0.00000   -0.05251   -0.04387
 67 Sn   -0.00000    0.10489    0.05247
 68 Sn   -0.00000    0.39303    0.08896
 69 O    -0.02251   -0.10232    0.03752
 70 O     0.02251   -0.10232    0.03752
 71 O     0.00000   -0.04805   -0.01076
 72 N    -0.00000    0.17518    0.80809
 73 N    -0.00000    0.02584    0.18701
 74 O    -0.00000    1.52650   -1.41388

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.784127   26.365972    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.800984   26.870654    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.193686   24.132052    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:02:38  -3.39   +inf  -457.299668    3      1      
iter:   2  23:04:39  -4.12  -3.44  -457.337491    4      1      
iter:   3  23:06:38  -4.68  -3.42  -457.314671    3      1      
iter:   4  23:08:37  -4.81  -4.01  -457.309819    3      1      
iter:   5  23:10:35  -5.57  -4.03  -457.314131    3      1      
iter:   6  23:12:35  -5.37  -4.31  -457.312367    3      1      
iter:   7  23:14:33  -5.62  -4.48  -457.313127    2      1      
iter:   8  23:16:32  -6.17  -4.68  -457.313379    2      1      
iter:   9  23:18:29  -6.67  -4.86  -457.313454    2      1      
iter:  10  23:20:27  -7.23  -4.93  -457.313279    2      1      
iter:  11  23:22:20  -7.51  -5.03  -457.313381    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895335, -51.253167, -0.416042) |e|*Ang

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

Kinetic:       +780.387952
Potential:     -744.078012
External:        +0.000000
XC:            -512.889965
Entropy (-ST):   -0.333565
Local:          +19.433426
--------------------------
Free energy:   -457.480164
Extrapolated:  -457.313381

Fermi level: -6.81856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12999    0.21277
  0   319     -7.12948    0.21273
  0   320     -6.81884    0.11127
  0   321     -6.71952    0.06018

  1   318     -7.14730    0.42844
  1   319     -7.12971    0.42550
  1   320     -6.75417    0.15305
  1   321     -6.65827    0.07448



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41438
  1 Sn   -0.00000    0.00596   -2.42132
  2 Sn   -0.00000    0.00999    1.45635
  3 O    -2.38621   -0.00157   -0.71445
  4 O     2.38621   -0.00157   -0.71445
  5 O     0.00000   -0.00714    0.00964
  6 O     0.00000   -0.00254    0.33440
  7 Sn   -0.00000    0.00224    0.71835
  8 Sn   -0.00000    0.01216    0.34875
  9 O    -0.91752    0.06022    0.02709
 10 O     0.91752    0.06022    0.02709
 11 O    -0.00000    0.00595   -0.37842
 12 O    -0.00000    0.01162    0.02249
 13 Sn    0.00000   -0.07536    0.07056
 14 Sn    0.00000   -0.06307    0.02499
 15 O    -0.00716    0.01367   -0.01962
 16 O     0.00716    0.01367   -0.01962
 17 O    -0.00000    0.02526    0.04306
 18 O    -0.00000    0.09315   -0.03354
 19 Sn    0.00000   -0.04371   -0.00128
 20 Ir    0.00000   -0.85404    1.09831
 21 O     0.49007   -0.41760   -0.58793
 22 O    -0.49007   -0.41760   -0.58793
 23 O    -0.00000    0.08918   -0.01805
 24 O    -0.00000    0.00043    1.37830
 25 Sn    0.00000   -0.01719   -2.38348
 26 Sn    0.00000   -0.00221    1.40747
 27 O    -2.40863   -0.02109   -0.73162
 28 O     2.40863   -0.02109   -0.73162
 29 O    -0.00000    0.00315   -0.02853
 30 O    -0.00000    0.00543    0.39286
 31 Sn    0.00000   -0.02814    0.71573
 32 Sn    0.00000   -0.10003    0.12022
 33 O    -0.97682   -0.05631    0.02591
 34 O     0.97682   -0.05631    0.02591
 35 O     0.00000   -0.06366   -0.48889
 36 O     0.00000   -0.00418   -0.00230
 37 Sn   -0.00000    0.03119   -0.06793
 38 Sn   -0.00000    0.03888   -0.00158
 39 O     0.00932    0.01742   -0.00635
 40 O    -0.00932    0.01742   -0.00635
 41 O     0.00000   -0.04529    0.07080
 42 O     0.00000   -0.03308   -0.00331
 43 Sn    0.00000   -0.05056    0.05724
 44 Sn   -0.00000    0.26617   -0.22112
 45 O    -0.21821   -0.23686    0.33697
 46 O     0.21821   -0.23686    0.33697
 47 O     0.00000   -0.05428   -0.03924
 48 O     0.00000   -0.00254    1.41803
 49 Sn   -0.00000    0.01118   -2.38928
 50 Sn    0.00000   -0.00771    1.44783
 51 O    -2.40814    0.02269   -0.73010
 52 O     2.40814    0.02269   -0.73010
 53 O    -0.00000    0.00335    0.02330
 54 O     0.00000   -0.00311    0.33872
 55 Sn   -0.00000    0.02693    0.73287
 56 Sn   -0.00000    0.07581    0.15413
 57 O    -0.98893   -0.02060    0.06803
 58 O     0.98893   -0.02060    0.06803
 59 O    -0.00000    0.03065   -0.41879
 60 O     0.00000   -0.03077   -0.03473
 61 Sn   -0.00000    0.08584    0.01989
 62 Sn   -0.00000    0.02385    0.05857
 63 O     0.01075   -0.03559   -0.02235
 64 O    -0.01075   -0.03559   -0.02235
 65 O     0.00000   -0.07550   -0.08703
 66 O     0.00000   -0.05304   -0.04478
 67 Sn   -0.00000    0.10564    0.05246
 68 Sn   -0.00000    0.39699    0.09113
 69 O    -0.02223   -0.10307    0.03732
 70 O     0.02223   -0.10307    0.03732
 71 O     0.00000   -0.04898   -0.01049
 72 N    -0.00000    0.22940    0.80728
 73 N    -0.00000    0.02840    0.26533
 74 O    -0.00000    1.54087   -1.50151

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                    Sn            
          OSn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.779212   26.361163    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.794847   26.863440    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.188856   24.134101    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:44:46  -3.51   +inf  -457.276221    3      1      
iter:   2  23:46:43  -3.99  -3.26  -457.340750    4      1      
iter:   3  23:48:39  -4.58  -3.22  -457.301208    4      1      
iter:   4  23:50:35  -5.11  -3.86  -457.298559    3      1      
iter:   5  23:52:36  -5.07  -4.00  -457.295931    3      1      
iter:   6  23:54:34  -5.39  -4.38  -457.295543    3      1      
iter:   7  23:56:31  -5.59  -4.49  -457.295286    3      1      
iter:   8  23:58:29  -6.16  -4.52  -457.296176    2      1      
iter:   9  00:00:32  -6.99  -4.82  -457.296043    2      1      
iter:  10  00:02:43  -7.06  -4.89  -457.295993    2      1      
iter:  11  00:04:35  -7.30  -5.11  -457.295796    2      1      
iter:  12  00:06:24  -7.51  -5.15  -457.295946    2      1      

Converged after 12 iterations.

Dipole moment: (-61.895220, -51.302325, -0.417707) |e|*Ang

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

Kinetic:       +780.202221
Potential:     -743.905744
External:        +0.000000
XC:            -512.858962
Entropy (-ST):   -0.334410
Local:          +19.433745
--------------------------
Free energy:   -457.463151
Extrapolated:  -457.295946

Fermi level: -6.82045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13127    0.21272
  0   319     -7.13076    0.21267
  0   320     -6.82029    0.11102
  0   321     -6.72077    0.05990

  1   318     -7.14857    0.42835
  1   319     -7.13099    0.42539
  1   320     -6.75562    0.15261
  1   321     -6.66114    0.07509



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41432
  1 Sn   -0.00000    0.00595   -2.42088
  2 Sn   -0.00000    0.00999    1.45649
  3 O    -2.38691   -0.00157   -0.71468
  4 O     2.38691   -0.00157   -0.71468
  5 O     0.00000   -0.00713    0.00952
  6 O     0.00000   -0.00253    0.33408
  7 Sn   -0.00000    0.00217    0.71895
  8 Sn   -0.00000    0.01212    0.34889
  9 O    -0.91758    0.06036    0.02712
 10 O     0.91758    0.06036    0.02712
 11 O    -0.00000    0.00604   -0.37886
 12 O    -0.00000    0.01170    0.02325
 13 Sn    0.00000   -0.07772    0.07188
 14 Sn    0.00000   -0.06357    0.02626
 15 O    -0.00700    0.01385   -0.02016
 16 O     0.00700    0.01385   -0.02016
 17 O    -0.00000    0.02544    0.04490
 18 O    -0.00000    0.09396   -0.03442
 19 Sn    0.00000   -0.04380   -0.00152
 20 Ir    0.00000   -0.88242    1.17721
 21 O     0.49520   -0.42077   -0.59399
 22 O    -0.49520   -0.42077   -0.59399
 23 O    -0.00000    0.08958   -0.01772
 24 O    -0.00000    0.00043    1.37825
 25 Sn    0.00000   -0.01719   -2.38305
 26 Sn    0.00000   -0.00220    1.40763
 27 O    -2.40933   -0.02109   -0.73185
 28 O     2.40933   -0.02109   -0.73185
 29 O    -0.00000    0.00313   -0.02865
 30 O    -0.00000    0.00539    0.39255
 31 Sn    0.00000   -0.02812    0.71623
 32 Sn    0.00000   -0.09987    0.12091
 33 O    -0.97689   -0.05641    0.02595
 34 O     0.97689   -0.05641    0.02595
 35 O     0.00000   -0.06375   -0.48929
 36 O     0.00000   -0.00430   -0.00275
 37 Sn   -0.00000    0.03310   -0.06752
 38 Sn   -0.00000    0.03933   -0.00068
 39 O     0.00955    0.01743   -0.00668
 40 O    -0.00955    0.01743   -0.00668
 41 O     0.00000   -0.04591    0.07006
 42 O     0.00000   -0.03323   -0.00383
 43 Sn    0.00000   -0.05111    0.05613
 44 Sn   -0.00000    0.26738   -0.22080
 45 O    -0.21883   -0.23793    0.33803
 46 O     0.21883   -0.23793    0.33803
 47 O     0.00000   -0.05422   -0.03928
 48 O     0.00000   -0.00253    1.41797
 49 Sn   -0.00000    0.01118   -2.38881
 50 Sn    0.00000   -0.00771    1.44800
 51 O    -2.40884    0.02269   -0.73033
 52 O     2.40884    0.02269   -0.73033
 53 O    -0.00000    0.00336    0.02319
 54 O     0.00000   -0.00308    0.33838
 55 Sn   -0.00000    0.02699    0.73351
 56 Sn   -0.00000    0.07569    0.15500
 57 O    -0.98888   -0.02064    0.06800
 58 O     0.98888   -0.02064    0.06800
 59 O    -0.00000    0.03064   -0.41928
 60 O     0.00000   -0.03073   -0.03552
 61 Sn   -0.00000    0.08654    0.02092
 62 Sn   -0.00000    0.02391    0.05994
 63 O     0.01073   -0.03581   -0.02272
 64 O    -0.01073   -0.03581   -0.02272
 65 O     0.00000   -0.07595   -0.08897
 66 O     0.00000   -0.05359   -0.04556
 67 Sn   -0.00000    0.10646    0.05206
 68 Sn   -0.00000    0.40152    0.09365
 69 O    -0.02190   -0.10345    0.03690
 70 O     0.02190   -0.10345    0.03690
 71 O     0.00000   -0.04958   -0.01012
 72 N    -0.00000    0.21187    0.77583
 73 N     0.00000   -0.00436    0.24554
 74 O    -0.00000    1.55387   -1.58918

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                    Sn            
          OSn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.773891   26.356007    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.788583   26.856463    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.183738   24.136291    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:22:25  -3.50   +inf  -457.261700    3      1      
iter:   2  00:24:23  -4.11  -3.36  -457.309925    4      1      
iter:   3  00:26:22  -4.68  -3.33  -457.280450    3      1      
iter:   4  00:28:20  -4.87  -3.96  -457.274765    3      1      
iter:   5  00:30:20  -5.63  -4.06  -457.278105    3      1      
iter:   6  00:32:18  -5.47  -4.35  -457.277057    3      1      
iter:   7  00:34:15  -5.79  -4.46  -457.277337    2      1      
iter:   8  00:36:16  -6.14  -4.55  -457.277989    2      1      
iter:   9  00:38:12  -6.72  -4.80  -457.277991    2      1      
iter:  10  00:40:11  -6.96  -4.88  -457.277586    2      1      
iter:  11  00:42:04  -7.48  -5.06  -457.277792    2      1      

Converged after 11 iterations.

Dipole moment: (-61.895127, -51.353617, -0.419575) |e|*Ang

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

Kinetic:       +780.043266
Potential:     -743.759608
External:        +0.000000
XC:            -512.828060
Entropy (-ST):   -0.334822
Local:          +19.434021
--------------------------
Free energy:   -457.445203
Extrapolated:  -457.277792

Fermi level: -6.82194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13269    0.21271
  0   319     -7.13218    0.21267
  0   320     -6.82179    0.11103
  0   321     -6.72161    0.05962

  1   318     -7.15000    0.42834
  1   319     -7.13241    0.42537
  1   320     -6.75646    0.15196
  1   321     -6.66350    0.07564



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41361
  1 Sn   -0.00000    0.00594   -2.42031
  2 Sn   -0.00000    0.00999    1.45732
  3 O    -2.38621   -0.00157   -0.71432
  4 O     2.38621   -0.00157   -0.71432
  5 O     0.00000   -0.00713    0.00926
  6 O     0.00000   -0.00252    0.33342
  7 Sn   -0.00000    0.00212    0.71995
  8 Sn   -0.00000    0.01210    0.34965
  9 O    -0.91763    0.06049    0.02659
 10 O     0.91763    0.06049    0.02659
 11 O    -0.00000    0.00613   -0.37983
 12 O    -0.00000    0.01182    0.02355
 13 Sn    0.00000   -0.07961    0.07364
 14 Sn    0.00000   -0.06413    0.02794
 15 O    -0.00701    0.01409   -0.02078
 16 O     0.00701    0.01409   -0.02078
 17 O    -0.00000    0.02479    0.04718
 18 O    -0.00000    0.09483   -0.03497
 19 Sn    0.00000   -0.04356   -0.00175
 20 Ir    0.00000   -0.90998    1.26711
 21 O     0.50070   -0.42281   -0.59920
 22 O    -0.50070   -0.42281   -0.59920
 23 O    -0.00000    0.09083   -0.01743
 24 O    -0.00000    0.00043    1.37753
 25 Sn    0.00000   -0.01719   -2.38248
 26 Sn    0.00000   -0.00220    1.40845
 27 O    -2.40863   -0.02109   -0.73149
 28 O     2.40863   -0.02109   -0.73149
 29 O    -0.00000    0.00311   -0.02894
 30 O    -0.00000    0.00536    0.39189
 31 Sn    0.00000   -0.02814    0.71717
 32 Sn    0.00000   -0.09975    0.12227
 33 O    -0.97696   -0.05649    0.02545
 34 O     0.97696   -0.05649    0.02545
 35 O     0.00000   -0.06385   -0.49022
 36 O     0.00000   -0.00448   -0.00365
 37 Sn   -0.00000    0.03452   -0.06699
 38 Sn   -0.00000    0.03984    0.00057
 39 O     0.00971    0.01735   -0.00707
 40 O    -0.00971    0.01735   -0.00707
 41 O     0.00000   -0.04632    0.06917
 42 O     0.00000   -0.03332   -0.00394
 43 Sn    0.00000   -0.05196    0.05674
 44 Sn   -0.00000    0.26869   -0.21844
 45 O    -0.21928   -0.23939    0.34203
 46 O     0.21928   -0.23939    0.34203
 47 O     0.00000   -0.05477   -0.03883
 48 O     0.00000   -0.00255    1.41726
 49 Sn   -0.00000    0.01119   -2.38823
 50 Sn    0.00000   -0.00771    1.44884
 51 O    -2.40814    0.02269   -0.72997
 52 O     2.40814    0.02269   -0.72997
 53 O    -0.00000    0.00338    0.02289
 54 O     0.00000   -0.00306    0.33768
 55 Sn   -0.00000    0.02705    0.73445
 56 Sn   -0.00000    0.07561    0.15653
 57 O    -0.98886   -0.02068    0.06741
 58 O     0.98886   -0.02068    0.06741
 59 O    -0.00000    0.03064   -0.42033
 60 O     0.00000   -0.03066   -0.03680
 61 Sn   -0.00000    0.08716    0.02226
 62 Sn   -0.00000    0.02397    0.06173
 63 O     0.01059   -0.03604   -0.02317
 64 O    -0.01059   -0.03604   -0.02317
 65 O     0.00000   -0.07663   -0.09114
 66 O     0.00000   -0.05427   -0.04609
 67 Sn   -0.00000    0.10718    0.05188
 68 Sn   -0.00000    0.40547    0.09586
 69 O    -0.02126   -0.10422    0.03677
 70 O     0.02126   -0.10422    0.03677
 71 O     0.00000   -0.05049   -0.00968
 72 N    -0.00000    0.24179    0.77865
 73 N     0.00000   -0.02871    0.21513
 74 O    -0.00000    1.57320   -1.68908

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                    Sn            
          OSn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.768752   26.350811    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.782365   26.849330    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.178228   24.138495    ( 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  00:59:52  -3.49   +inf  -457.240237    3      1      
iter:   2  01:01:49  -4.03  -3.29  -457.297713    4      1      
iter:   3  01:03:45  -4.62  -3.26  -457.262470    4      1      
iter:   4  01:05:44  -4.87  -3.88  -457.257077    3      1      
iter:   5  01:07:43  -5.29  -4.13  -457.258761    3      1      
iter:   6  01:09:40  -5.34  -4.33  -457.257392    3      1      
iter:   7  01:11:39  -5.78  -4.41  -457.257467    2      1      
iter:   8  01:13:37  -6.07  -4.45  -457.258471    2      1      
iter:   9  01:15:34  -6.77  -4.78  -457.258395    2      1      
iter:  10  01:17:35  -7.02  -4.85  -457.258458    2      1      
iter:  11  01:19:27  -7.35  -5.05  -457.258272    2      1      
iter:  12  01:21:17  -7.58  -5.15  -457.258357    2      1      

Converged after 12 iterations.

Dipole moment: (-61.895003, -51.406263, -0.421844) |e|*Ang

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

Kinetic:       +779.826405
Potential:     -743.560428
External:        +0.000000
XC:            -512.791174
Entropy (-ST):   -0.335387
Local:          +19.434533
--------------------------
Free energy:   -457.426050
Extrapolated:  -457.258357

Fermi level: -6.82394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13458    0.21270
  0   319     -7.13407    0.21265
  0   320     -6.82362    0.11094
  0   321     -6.72288    0.05930

  1   318     -7.15188    0.42832
  1   319     -7.13430    0.42535
  1   320     -6.75780    0.15130
  1   321     -6.66648    0.07625



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41386
  1 Sn   -0.00000    0.00594   -2.42000
  2 Sn   -0.00000    0.00998    1.45788
  3 O    -2.38641   -0.00156   -0.71459
  4 O     2.38641   -0.00156   -0.71459
  5 O     0.00000   -0.00712    0.00877
  6 O     0.00000   -0.00251    0.33297
  7 Sn   -0.00000    0.00205    0.72071
  8 Sn   -0.00000    0.01206    0.34977
  9 O    -0.91770    0.06064    0.02649
 10 O     0.91770    0.06064    0.02649
 11 O    -0.00000    0.00623   -0.38039
 12 O    -0.00000    0.01193    0.02431
 13 Sn    0.00000   -0.08215    0.07524
 14 Sn    0.00000   -0.06471    0.02947
 15 O    -0.00684    0.01432   -0.02140
 16 O     0.00684    0.01432   -0.02140
 17 O    -0.00000    0.02458    0.04863
 18 O    -0.00000    0.09575   -0.03597
 19 Sn    0.00000   -0.04364   -0.00208
 20 Ir    0.00000   -0.94117    1.35808
 21 O     0.50658   -0.42628   -0.60582
 22 O    -0.50658   -0.42628   -0.60582
 23 O    -0.00000    0.09157   -0.01718
 24 O    -0.00000    0.00042    1.37777
 25 Sn    0.00000   -0.01719   -2.38217
 26 Sn    0.00000   -0.00219    1.40902
 27 O    -2.40884   -0.02110   -0.73176
 28 O     2.40884   -0.02110   -0.73176
 29 O    -0.00000    0.00308   -0.02944
 30 O    -0.00000    0.00532    0.39144
 31 Sn    0.00000   -0.02813    0.71784
 32 Sn    0.00000   -0.09958    0.12305
 33 O    -0.97705   -0.05660    0.02538
 34 O     0.97705   -0.05660    0.02538
 35 O     0.00000   -0.06396   -0.49076
 36 O     0.00000   -0.00465   -0.00425
 37 Sn   -0.00000    0.03650   -0.06645
 38 Sn   -0.00000    0.04040    0.00167
 39 O     0.01002    0.01732   -0.00744
 40 O    -0.01002    0.01732   -0.00744
 41 O     0.00000   -0.04702    0.06829
 42 O     0.00000   -0.03349   -0.00453
 43 Sn    0.00000   -0.05264    0.05612
 44 Sn   -0.00000    0.26990   -0.21714
 45 O    -0.22023   -0.24087    0.34391
 46 O     0.22023   -0.24087    0.34391
 47 O     0.00000   -0.05492   -0.03877
 48 O     0.00000   -0.00253    1.41750
 49 Sn   -0.00000    0.01119   -2.38790
 50 Sn    0.00000   -0.00771    1.44942
 51 O    -2.40834    0.02269   -0.73025
 52 O     2.40834    0.02269   -0.73025
 53 O    -0.00000    0.00340    0.02239
 54 O     0.00000   -0.00303    0.33720
 55 Sn   -0.00000    0.02712    0.73523
 56 Sn   -0.00000    0.07548    0.15751
 57 O    -0.98883   -0.02073    0.06726
 58 O     0.98883   -0.02073    0.06726
 59 O    -0.00000    0.03064   -0.42096
 60 O     0.00000   -0.03059   -0.03782
 61 Sn   -0.00000    0.08793    0.02362
 62 Sn   -0.00000    0.02402    0.06337
 63 O     0.01058   -0.03629   -0.02359
 64 O    -0.01058   -0.03629   -0.02359
 65 O     0.00000   -0.07715   -0.09334
 66 O     0.00000   -0.05488   -0.04700
 67 Sn   -0.00000    0.10810    0.05159
 68 Sn   -0.00000    0.41059    0.09868
 69 O    -0.02095   -0.10475    0.03644
 70 O     0.02095   -0.10475    0.03644
 71 O     0.00000   -0.05126   -0.00934
 72 N    -0.00000    0.27152    0.79947
 73 N    -0.00000    0.00089    0.23620
 74 O    -0.00000    1.62620   -1.79968

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.764078   26.345959    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.777257   26.843534    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.172351   24.141270    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:37:30  -3.57   +inf  -457.217334    3      1      
iter:   2  01:39:30  -3.97  -3.23  -457.284251    4      1      
iter:   3  01:41:28  -4.62  -3.21  -457.242529    4      1      
iter:   4  01:43:25  -4.96  -3.81  -457.237986    3      1      
iter:   5  01:45:21  -5.07  -4.01  -457.237580    2      1      
iter:   6  01:47:19  -5.30  -4.30  -457.235949    3      1      
iter:   7  01:49:18  -5.68  -4.39  -457.235932    2      1      
iter:   8  01:51:13  -6.07  -4.41  -457.237031    2      1      
iter:   9  01:53:12  -6.76  -4.76  -457.236742    2      1      
iter:  10  01:55:11  -6.95  -4.81  -457.236959    2      1      
iter:  11  01:57:02  -7.41  -5.06  -457.236874    2      1      

Converged after 11 iterations.

Dipole moment: (-61.894879, -51.451250, -0.423938) |e|*Ang

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

Kinetic:       +779.632848
Potential:     -743.384013
External:        +0.000000
XC:            -512.752881
Entropy (-ST):   -0.336182
Local:          +19.435262
--------------------------
Free energy:   -457.404966
Extrapolated:  -457.236874

Fermi level: -6.82608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13625    0.21266
  0   319     -7.13574    0.21261
  0   320     -6.82537    0.11072
  0   321     -6.72427    0.05898

  1   318     -7.15355    0.42825
  1   319     -7.13597    0.42527
  1   320     -6.75934    0.15071
  1   321     -6.66972    0.07695



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41320
  1 Sn   -0.00000    0.00593   -2.41935
  2 Sn   -0.00000    0.00998    1.45783
  3 O    -2.38636   -0.00156   -0.71496
  4 O     2.38636   -0.00156   -0.71496
  5 O     0.00000   -0.00712    0.00825
  6 O     0.00000   -0.00251    0.33218
  7 Sn   -0.00000    0.00199    0.72168
  8 Sn   -0.00000    0.01204    0.35054
  9 O    -0.91780    0.06079    0.02601
 10 O     0.91780    0.06079    0.02601
 11 O    -0.00000    0.00632   -0.38149
 12 O    -0.00000    0.01203    0.02475
 13 Sn    0.00000   -0.08433    0.07709
 14 Sn    0.00000   -0.06530    0.03135
 15 O    -0.00686    0.01455   -0.02229
 16 O     0.00686    0.01455   -0.02229
 17 O    -0.00000    0.02440    0.05167
 18 O    -0.00000    0.09668   -0.03669
 19 Sn    0.00000   -0.04339   -0.00253
 20 Ir    0.00000   -0.97487    1.45812
 21 O     0.51263   -0.42845   -0.61135
 22 O    -0.51263   -0.42845   -0.61135
 23 O    -0.00000    0.09283   -0.01689
 24 O    -0.00000    0.00042    1.37712
 25 Sn    0.00000   -0.01717   -2.38152
 26 Sn    0.00000   -0.00219    1.40897
 27 O    -2.40878   -0.02109   -0.73213
 28 O     2.40878   -0.02109   -0.73213
 29 O    -0.00000    0.00305   -0.02999
 30 O    -0.00000    0.00528    0.39065
 31 Sn    0.00000   -0.02814    0.71874
 32 Sn    0.00000   -0.09944    0.12451
 33 O    -0.97716   -0.05670    0.02493
 34 O     0.97716   -0.05670    0.02493
 35 O     0.00000   -0.06406   -0.49181
 36 O     0.00000   -0.00482   -0.00530
 37 Sn   -0.00000    0.03825   -0.06597
 38 Sn   -0.00000    0.04097    0.00305
 39 O     0.01015    0.01726   -0.00811
 40 O    -0.01015    0.01726   -0.00811
 41 O     0.00000   -0.04742    0.06716
 42 O     0.00000   -0.03355   -0.00479
 43 Sn    0.00000   -0.05349    0.05638
 44 Sn   -0.00000    0.27121   -0.21494
 45 O    -0.22039   -0.24208    0.34829
 46 O     0.22039   -0.24208    0.34829
 47 O     0.00000   -0.05536   -0.03836
 48 O     0.00000   -0.00256    1.41684
 49 Sn   -0.00000    0.01119   -2.38724
 50 Sn    0.00000   -0.00771    1.44939
 51 O    -2.40829    0.02268   -0.73062
 52 O     2.40829    0.02268   -0.73062
 53 O    -0.00000    0.00342    0.02185
 54 O     0.00000   -0.00300    0.33637
 55 Sn   -0.00000    0.02719    0.73614
 56 Sn   -0.00000    0.07538    0.15917
 57 O    -0.98882   -0.02077    0.06670
 58 O     0.98882   -0.02077    0.06670
 59 O    -0.00000    0.03064   -0.42213
 60 O     0.00000   -0.03052   -0.03927
 61 Sn   -0.00000    0.08861    0.02503
 62 Sn   -0.00000    0.02406    0.06532
 63 O     0.01041   -0.03652   -0.02425
 64 O    -0.01041   -0.03652   -0.02425
 65 O     0.00000   -0.07789   -0.09579
 66 O     0.00000   -0.05563   -0.04760
 67 Sn   -0.00000    0.10885    0.05118
 68 Sn   -0.00000    0.41513    0.10110
 69 O    -0.02024   -0.10554    0.03616
 70 O     0.02024   -0.10554    0.03616
 71 O     0.00000   -0.05231   -0.00893
 72 N    -0.00000    0.29335    0.78991
 73 N    -0.00000    0.00039    0.23948
 74 O    -0.00000    1.66711   -1.91926

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.759433   26.340670    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.772342   26.837680    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.166253   24.143765    ( 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  02:15:11  -3.57   +inf  -457.197592    3      1      
iter:   2  02:17:04  -4.10  -3.32  -457.249763    4      1      
iter:   3  02:19:02  -4.66  -3.30  -457.217621    3      1      
iter:   4  02:20:59  -4.72  -3.90  -457.210392    3      1      
iter:   5  02:22:58  -5.71  -3.98  -457.215338    3      1      
iter:   6  02:24:56  -5.56  -4.30  -457.213602    3      1      
iter:   7  02:26:52  -5.70  -4.42  -457.213855    2      1      
iter:   8  02:28:50  -6.18  -4.49  -457.214602    2      1      
iter:   9  02:30:50  -6.75  -4.78  -457.214662    1      1      
iter:  10  02:32:47  -7.02  -4.85  -457.214342    2      1      
iter:  11  02:34:43  -7.34  -5.04  -457.214555    2      1      
iter:  12  02:36:32  -7.73  -5.14  -457.214399    2      1      

Converged after 12 iterations.

Dipole moment: (-61.894742, -51.496212, -0.425957) |e|*Ang

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

Kinetic:       +779.423425
Potential:     -743.190529
External:        +0.000000
XC:            -512.715339
Entropy (-ST):   -0.336897
Local:          +19.436493
--------------------------
Free energy:   -457.382847
Extrapolated:  -457.214399

Fermi level: -6.82786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13778    0.21264
  0   319     -7.13727    0.21259
  0   320     -6.82692    0.11059
  0   321     -6.72522    0.05862

  1   318     -7.15507    0.42820
  1   319     -7.13750    0.42522
  1   320     -6.76035    0.14994
  1   321     -6.67266    0.07769



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41291
  1 Sn   -0.00000    0.00592   -2.41853
  2 Sn   -0.00000    0.00997    1.45923
  3 O    -2.38655   -0.00155   -0.71475
  4 O     2.38655   -0.00155   -0.71475
  5 O     0.00000   -0.00710    0.00789
  6 O     0.00000   -0.00250    0.33160
  7 Sn   -0.00000    0.00192    0.72285
  8 Sn   -0.00000    0.01199    0.35085
  9 O    -0.91788    0.06098    0.02589
 10 O     0.91788    0.06098    0.02589
 11 O    -0.00000    0.00643   -0.38207
 12 O    -0.00000    0.01217    0.02594
 13 Sn    0.00000   -0.08714    0.07886
 14 Sn    0.00000   -0.06591    0.03300
 15 O    -0.00668    0.01486   -0.02271
 16 O     0.00668    0.01486   -0.02271
 17 O    -0.00000    0.02407    0.05548
 18 O    -0.00000    0.09769   -0.03744
 19 Sn    0.00000   -0.04356   -0.00320
 20 Ir    0.00000   -1.00899    1.54709
 21 O     0.51891   -0.43208   -0.61908
 22 O    -0.51891   -0.43208   -0.61908
 23 O    -0.00000    0.09352   -0.01660
 24 O    -0.00000    0.00043    1.37683
 25 Sn    0.00000   -0.01717   -2.38072
 26 Sn    0.00000   -0.00218    1.41038
 27 O    -2.40897   -0.02110   -0.73191
 28 O     2.40897   -0.02110   -0.73191
 29 O    -0.00000    0.00302   -0.03036
 30 O    -0.00000    0.00524    0.39007
 31 Sn    0.00000   -0.02813    0.71980
 32 Sn    0.00000   -0.09924    0.12551
 33 O    -0.97726   -0.05683    0.02483
 34 O     0.97726   -0.05683    0.02483
 35 O     0.00000   -0.06421   -0.49238
 36 O     0.00000   -0.00504   -0.00577
 37 Sn   -0.00000    0.04038   -0.06523
 38 Sn   -0.00000    0.04154    0.00424
 39 O     0.01051    0.01716   -0.00820
 40 O    -0.01051    0.01716   -0.00820
 41 O     0.00000   -0.04833    0.06642
 42 O     0.00000   -0.03380   -0.00513
 43 Sn    0.00000   -0.05413    0.05501
 44 Sn   -0.00000    0.27249   -0.21435
 45 O    -0.22129   -0.24358    0.34987
 46 O     0.22129   -0.24358    0.34987
 47 O     0.00000   -0.05554   -0.03826
 48 O     0.00000   -0.00255    1.41655
 49 Sn   -0.00000    0.01119   -2.38641
 50 Sn    0.00000   -0.00771    1.45081
 51 O    -2.40848    0.02268   -0.73041
 52 O     2.40848    0.02268   -0.73041
 53 O    -0.00000    0.00345    0.02147
 54 O     0.00000   -0.00296    0.33575
 55 Sn   -0.00000    0.02726    0.73734
 56 Sn   -0.00000    0.07524    0.16037
 57 O    -0.98878   -0.02082    0.06651
 58 O     0.98878   -0.02082    0.06651
 59 O    -0.00000    0.03066   -0.42283
 60 O     0.00000   -0.03041   -0.04018
 61 Sn   -0.00000    0.08942    0.02647
 62 Sn   -0.00000    0.02411    0.06706
 63 O     0.01035   -0.03680   -0.02453
 64 O    -0.01035   -0.03680   -0.02453
 65 O     0.00000   -0.07839   -0.09806
 66 O     0.00000   -0.05625   -0.04831
 67 Sn   -0.00000    0.10985    0.05057
 68 Sn   -0.00000    0.42064    0.10397
 69 O    -0.01985   -0.10603    0.03591
 70 O     0.01985   -0.10603    0.03591
 71 O     0.00000   -0.05303   -0.00846
 72 N    -0.00000    0.30195    0.78149
 73 N     0.00000   -0.01888    0.26622
 74 O    -0.00000    1.72069   -2.04100

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.754609   26.335030    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.767748   26.832533    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.159867   24.146267    ( 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  02:52:45  -3.58   +inf  -457.174063    3      1      
iter:   2  02:54:42  -4.12  -3.33  -457.224212    4      1      
iter:   3  02:56:40  -4.74  -3.31  -457.193208    3      1      
iter:   4  02:58:39  -4.74  -3.91  -457.186068    3      1      
iter:   5  03:00:38  -5.73  -3.97  -457.191414    3      1      
iter:   6  03:02:38  -5.62  -4.28  -457.189455    3      1      
iter:   7  03:04:35  -5.71  -4.41  -457.189803    2      1      
iter:   8  03:06:37  -6.18  -4.50  -457.190478    2      1      
iter:   9  03:08:36  -6.72  -4.78  -457.190537    2      1      
iter:  10  03:10:28  -7.08  -4.85  -457.190164    2      1      
iter:  11  03:12:18  -7.28  -5.00  -457.190532    2      1      
iter:  12  03:14:07  -7.59  -5.07  -457.190255    1      1      

Converged after 12 iterations.

Dipole moment: (-61.894607, -51.539578, -0.428006) |e|*Ang

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

Kinetic:       +779.212718
Potential:     -742.994945
External:        +0.000000
XC:            -512.676873
Entropy (-ST):   -0.337547
Local:          +19.437618
--------------------------
Free energy:   -457.359029
Extrapolated:  -457.190255

Fermi level: -6.82972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.13944    0.21262
  0   319     -7.13893    0.21257
  0   320     -6.82859    0.11049
  0   321     -6.72620    0.05824

  1   318     -7.15673    0.42817
  1   319     -7.13917    0.42518
  1   320     -6.76138    0.14911
  1   321     -6.67570    0.07845



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41263
  1 Sn   -0.00000    0.00591   -2.41819
  2 Sn   -0.00000    0.00997    1.45972
  3 O    -2.38652   -0.00155   -0.71490
  4 O     2.38652   -0.00155   -0.71490
  5 O     0.00000   -0.00710    0.00751
  6 O     0.00000   -0.00249    0.33107
  7 Sn   -0.00000    0.00184    0.72377
  8 Sn   -0.00000    0.01196    0.35116
  9 O    -0.91796    0.06115    0.02564
 10 O     0.91796    0.06115    0.02564
 11 O    -0.00000    0.00654   -0.38287
 12 O    -0.00000    0.01230    0.02671
 13 Sn    0.00000   -0.08984    0.08077
 14 Sn    0.00000   -0.06656    0.03489
 15 O    -0.00656    0.01515   -0.02343
 16 O     0.00656    0.01515   -0.02343
 17 O    -0.00000    0.02370    0.05791
 18 O    -0.00000    0.09874   -0.03840
 19 Sn    0.00000   -0.04346   -0.00372
 20 Ir    0.00000   -1.04314    1.64247
 21 O     0.52592   -0.43563   -0.62611
 22 O    -0.52592   -0.43563   -0.62611
 23 O    -0.00000    0.09465   -0.01627
 24 O    -0.00000    0.00043    1.37654
 25 Sn    0.00000   -0.01716   -2.38038
 26 Sn    0.00000   -0.00218    1.41088
 27 O    -2.40895   -0.02110   -0.73206
 28 O     2.40895   -0.02110   -0.73206
 29 O    -0.00000    0.00299   -0.03078
 30 O    -0.00000    0.00519    0.38954
 31 Sn    0.00000   -0.02813    0.72063
 32 Sn    0.00000   -0.09907    0.12661
 33 O    -0.97736   -0.05695    0.02461
 34 O     0.97736   -0.05695    0.02461
 35 O     0.00000   -0.06433   -0.49314
 36 O     0.00000   -0.00524   -0.00657
 37 Sn   -0.00000    0.04251   -0.06464
 38 Sn   -0.00000    0.04217    0.00560
 39 O     0.01082    0.01708   -0.00863
 40 O    -0.01082    0.01708   -0.00863
 41 O     0.00000   -0.04899    0.06539
 42 O     0.00000   -0.03398   -0.00558
 43 Sn    0.00000   -0.05494    0.05478
 44 Sn   -0.00000    0.27378   -0.21241
 45 O    -0.22200   -0.24505    0.35309
 46 O     0.22200   -0.24505    0.35309
 47 O     0.00000   -0.05589   -0.03800
 48 O     0.00000   -0.00255    1.41626
 49 Sn   -0.00000    0.01119   -2.38605
 50 Sn    0.00000   -0.00771    1.45133
 51 O    -2.40846    0.02268   -0.73056
 52 O     2.40846    0.02268   -0.73056
 53 O    -0.00000    0.00347    0.02105
 54 O     0.00000   -0.00293    0.33518
 55 Sn   -0.00000    0.02734    0.73823
 56 Sn   -0.00000    0.07511    0.16169
 57 O    -0.98875   -0.02087    0.06618
 58 O     0.98875   -0.02087    0.06618
 59 O    -0.00000    0.03066   -0.42372
 60 O     0.00000   -0.03032   -0.04143
 61 Sn   -0.00000    0.09024    0.02803
 62 Sn   -0.00000    0.02415    0.06902
 63 O     0.01028   -0.03707   -0.02503
 64 O    -0.01028   -0.03707   -0.02503
 65 O     0.00000   -0.07908   -0.10059
 66 O     0.00000   -0.05699   -0.04918
 67 Sn   -0.00000    0.11074    0.05021
 68 Sn   -0.00000    0.42611    0.10674
 69 O    -0.01932   -0.10677    0.03565
 70 O     0.01932   -0.10677    0.03565
 71 O     0.00000   -0.05404   -0.00797
 72 N    -0.00000    0.34104    0.80809
 73 N    -0.00000    0.01118    0.28513
 74 O    -0.00000    1.76346   -2.16456

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.750453   26.329665    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.764387   26.828620    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.153030   24.148762    ( 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  03:30:09  -3.65   +inf  -457.149171    3      1      
iter:   2  03:32:07  -4.14  -3.33  -457.199724    4      1      
iter:   3  03:34:06  -4.71  -3.31  -457.168438    3      1      
iter:   4  03:36:01  -4.71  -3.91  -457.161186    3      1      
iter:   5  03:38:00  -5.72  -3.97  -457.166673    3      1      
iter:   6  03:39:57  -5.64  -4.28  -457.164695    3      1      
iter:   7  03:41:56  -5.71  -4.43  -457.164975    2      1      
iter:   8  03:43:56  -6.16  -4.50  -457.165638    2      1      
iter:   9  03:45:53  -6.71  -4.78  -457.165696    2      1      
iter:  10  03:47:51  -7.14  -4.86  -457.165394    2      1      
iter:  11  03:49:46  -7.30  -5.01  -457.165713    2      1      
iter:  12  03:51:35  -7.63  -5.09  -457.165474    1      1      

Converged after 12 iterations.

Dipole moment: (-61.894466, -51.573993, -0.430067) |e|*Ang

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

Kinetic:       +779.013552
Potential:     -742.809355
External:        +0.000000
XC:            -512.639304
Entropy (-ST):   -0.338158
Local:          +19.438712
--------------------------
Free energy:   -457.334553
Extrapolated:  -457.165474

Fermi level: -6.83151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14116    0.21261
  0   319     -7.14065    0.21256
  0   320     -6.83019    0.11038
  0   321     -6.72702    0.05782

  1   318     -7.15844    0.42816
  1   319     -7.14089    0.42517
  1   320     -6.76224    0.14818
  1   321     -6.67875    0.07926



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41249
  1 Sn   -0.00000    0.00590   -2.41757
  2 Sn   -0.00000    0.00997    1.46034
  3 O    -2.38658   -0.00154   -0.71512
  4 O     2.38658   -0.00154   -0.71512
  5 O     0.00000   -0.00709    0.00694
  6 O     0.00000   -0.00248    0.33036
  7 Sn   -0.00000    0.00177    0.72483
  8 Sn   -0.00000    0.01192    0.35151
  9 O    -0.91809    0.06134    0.02538
 10 O     0.91809    0.06134    0.02538
 11 O    -0.00000    0.00666   -0.38372
 12 O    -0.00000    0.01246    0.02769
 13 Sn    0.00000   -0.09270    0.08269
 14 Sn    0.00000   -0.06726    0.03678
 15 O    -0.00644    0.01546   -0.02415
 16 O     0.00644    0.01546   -0.02415
 17 O    -0.00000    0.02324    0.06122
 18 O    -0.00000    0.09986   -0.03930
 19 Sn    0.00000   -0.04346   -0.00435
 20 Ir    0.00000   -1.07877    1.73625
 21 O     0.53352   -0.43969   -0.63388
 22 O    -0.53352   -0.43969   -0.63388
 23 O    -0.00000    0.09583   -0.01587
 24 O    -0.00000    0.00043    1.37640
 25 Sn    0.00000   -0.01715   -2.37977
 26 Sn    0.00000   -0.00217    1.41150
 27 O    -2.40901   -0.02110   -0.73228
 28 O     2.40901   -0.02110   -0.73228
 29 O    -0.00000    0.00295   -0.03137
 30 O    -0.00000    0.00515    0.38883
 31 Sn    0.00000   -0.02813    0.72160
 32 Sn    0.00000   -0.09888    0.12775
 33 O    -0.97751   -0.05708    0.02438
 34 O     0.97751   -0.05708    0.02438
 35 O     0.00000   -0.06447   -0.49395
 36 O     0.00000   -0.00547   -0.00735
 37 Sn   -0.00000    0.04471   -0.06409
 38 Sn   -0.00000    0.04285    0.00695
 39 O     0.01115    0.01698   -0.00903
 40 O    -0.01115    0.01698   -0.00903
 41 O     0.00000   -0.04976    0.06444
 42 O     0.00000   -0.03416   -0.00592
 43 Sn    0.00000   -0.05574    0.05435
 44 Sn   -0.00000    0.27520   -0.21057
 45 O    -0.22272   -0.24646    0.35644
 46 O     0.22272   -0.24646    0.35644
 47 O     0.00000   -0.05624   -0.03768
 48 O     0.00000   -0.00255    1.41612
 49 Sn   -0.00000    0.01119   -2.38541
 50 Sn    0.00000   -0.00772    1.45197
 51 O    -2.40851    0.02267   -0.73079
 52 O     2.40851    0.02267   -0.73079
 53 O    -0.00000    0.00350    0.02046
 54 O     0.00000   -0.00289    0.33442
 55 Sn   -0.00000    0.02742    0.73928
 56 Sn   -0.00000    0.07497    0.16306
 57 O    -0.98875   -0.02093    0.06583
 58 O     0.98875   -0.02093    0.06583
 59 O    -0.00000    0.03067   -0.42467
 60 O     0.00000   -0.03022   -0.04270
 61 Sn   -0.00000    0.09111    0.02961
 62 Sn   -0.00000    0.02419    0.07102
 63 O     0.01018   -0.03737   -0.02550
 64 O    -0.01018   -0.03737   -0.02550
 65 O     0.00000   -0.07980   -0.10314
 66 O     0.00000   -0.05777   -0.04993
 67 Sn   -0.00000    0.11172    0.04973
 68 Sn   -0.00000    0.43193    0.10970
 69 O    -0.01880   -0.10752    0.03544
 70 O     0.01880   -0.10752    0.03544
 71 O     0.00000   -0.05511   -0.00742
 72 N    -0.00000    0.34538    0.78863
 73 N    -0.00000    0.00635    0.27935
 74 O    -0.00000    1.77957   -2.27174

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.746276   26.323833    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.761246   26.824786    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.145741   24.150886    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:07:48  -3.63   +inf  -457.123916    3      1      
iter:   2  04:09:47  -4.14  -3.33  -457.174351    4      1      
iter:   3  04:11:48  -4.70  -3.31  -457.143226    3      1      
iter:   4  04:13:51  -4.73  -3.92  -457.136164    3      1      
iter:   5  04:15:51  -5.71  -3.99  -457.141417    3      1      
iter:   6  04:17:53  -5.58  -4.29  -457.139405    3      1      
iter:   7  04:19:57  -5.70  -4.42  -457.139723    2      1      
iter:   8  04:22:00  -6.14  -4.50  -457.140419    2      1      
iter:   9  04:24:01  -6.71  -4.79  -457.140486    2      1      
iter:  10  04:26:03  -7.14  -4.86  -457.140189    2      1      
iter:  11  04:27:54  -7.28  -5.01  -457.140516    2      1      
iter:  12  04:29:45  -7.62  -5.09  -457.140265    1      1      

Converged after 12 iterations.

Dipole moment: (-61.894327, -51.608075, -0.431580) |e|*Ang

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

Kinetic:       +778.832225
Potential:     -742.638188
External:        +0.000000
XC:            -512.604461
Entropy (-ST):   -0.338792
Local:          +19.439554
--------------------------
Free energy:   -457.309661
Extrapolated:  -457.140265

Fermi level: -6.83288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14239    0.21260
  0   319     -7.14188    0.21255
  0   320     -6.83140    0.11029
  0   321     -6.72731    0.05736

  1   318     -7.15966    0.42814
  1   319     -7.14212    0.42515
  1   320     -6.76254    0.14714
  1   321     -6.68151    0.08017



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41234
  1 Sn   -0.00000    0.00589   -2.41702
  2 Sn   -0.00000    0.00996    1.46104
  3 O    -2.38659   -0.00154   -0.71525
  4 O     2.38659   -0.00154   -0.71525
  5 O     0.00000   -0.00708    0.00645
  6 O     0.00000   -0.00247    0.32973
  7 Sn   -0.00000    0.00168    0.72579
  8 Sn   -0.00000    0.01188    0.35169
  9 O    -0.91821    0.06154    0.02512
 10 O     0.91821    0.06154    0.02512
 11 O    -0.00000    0.00679   -0.38450
 12 O    -0.00000    0.01263    0.02882
 13 Sn    0.00000   -0.09578    0.08459
 14 Sn    0.00000   -0.06803    0.03863
 15 O    -0.00628    0.01580   -0.02489
 16 O     0.00628    0.01580   -0.02489
 17 O    -0.00000    0.02269    0.06482
 18 O    -0.00000    0.10109   -0.04026
 19 Sn    0.00000   -0.04346   -0.00506
 20 Ir    0.00000   -1.11325    1.82025
 21 O     0.54217   -0.44475   -0.64285
 22 O    -0.54217   -0.44475   -0.64285
 23 O    -0.00000    0.09708   -0.01543
 24 O    -0.00000    0.00043    1.37624
 25 Sn    0.00000   -0.01715   -2.37922
 26 Sn    0.00000   -0.00217    1.41221
 27 O    -2.40902   -0.02110   -0.73241
 28 O     2.40902   -0.02110   -0.73241
 29 O    -0.00000    0.00292   -0.03188
 30 O    -0.00000    0.00510    0.38820
 31 Sn    0.00000   -0.02814    0.72245
 32 Sn    0.00000   -0.09867    0.12878
 33 O    -0.97765   -0.05722    0.02416
 34 O     0.97765   -0.05722    0.02416
 35 O     0.00000   -0.06462   -0.49468
 36 O     0.00000   -0.00571   -0.00807
 37 Sn   -0.00000    0.04710   -0.06370
 38 Sn   -0.00000    0.04358    0.00821
 39 O     0.01154    0.01689   -0.00941
 40 O    -0.01154    0.01689   -0.00941
 41 O     0.00000   -0.05061    0.06358
 42 O     0.00000   -0.03437   -0.00630
 43 Sn    0.00000   -0.05666    0.05373
 44 Sn   -0.00000    0.27689   -0.20904
 45 O    -0.22368   -0.24800    0.35967
 46 O     0.22368   -0.24800    0.35967
 47 O     0.00000   -0.05662   -0.03734
 48 O     0.00000   -0.00255    1.41597
 49 Sn   -0.00000    0.01119   -2.38484
 50 Sn    0.00000   -0.00772    1.45270
 51 O    -2.40853    0.02267   -0.73092
 52 O     2.40853    0.02267   -0.73092
 53 O    -0.00000    0.00352    0.01994
 54 O     0.00000   -0.00285    0.33375
 55 Sn   -0.00000    0.02751    0.74023
 56 Sn   -0.00000    0.07483    0.16435
 57 O    -0.98874   -0.02099    0.06549
 58 O     0.98874   -0.02099    0.06549
 59 O    -0.00000    0.03067   -0.42555
 60 O     0.00000   -0.03012   -0.04396
 61 Sn   -0.00000    0.09208    0.03111
 62 Sn   -0.00000    0.02424    0.07299
 63 O     0.01010   -0.03770   -0.02599
 64 O    -0.01010   -0.03770   -0.02599
 65 O     0.00000   -0.08057   -0.10578
 66 O     0.00000   -0.05863   -0.05079
 67 Sn   -0.00000    0.11283    0.04919
 68 Sn   -0.00000    0.43815    0.11250
 69 O    -0.01831   -0.10830    0.03519
 70 O     0.01831   -0.10830    0.03519
 71 O     0.00000   -0.05620   -0.00684
 72 N    -0.00000    0.32523    0.77692
 73 N     0.00000   -0.01657    0.25547
 74 O    -0.00000    1.80565   -2.37548

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.741687   26.317342    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.757979   26.820686    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.137816   24.152811    ( 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  04:45:06  -3.56   +inf  -457.097106    3      1      
iter:   2  04:47:06  -4.12  -3.33  -457.146853    4      1      
iter:   3  04:49:04  -4.67  -3.32  -457.116154    3      1      
iter:   4  04:51:02  -4.71  -3.92  -457.109144    3      1      
iter:   5  04:52:58  -5.66  -3.97  -457.114488    3      1      
iter:   6  04:54:57  -5.52  -4.27  -457.112340    3      1      
iter:   7  04:56:57  -5.66  -4.39  -457.112798    2      1      
iter:   8  04:58:54  -6.10  -4.49  -457.113474    2      1      
iter:   9  05:00:53  -6.67  -4.77  -457.113556    2      1      
iter:  10  05:02:53  -7.15  -4.85  -457.113253    2      1      
iter:  11  05:04:42  -7.27  -5.00  -457.113627    2      1      
iter:  12  05:06:33  -7.45  -5.03  -457.113281    2      1      

Converged after 12 iterations.

Dipole moment: (-61.894188, -51.644903, -0.432810) |e|*Ang

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

Kinetic:       +778.673814
Potential:     -742.483987
External:        +0.000000
XC:            -512.573569
Entropy (-ST):   -0.339506
Local:          +19.440214
--------------------------
Free energy:   -457.283034
Extrapolated:  -457.113281

Fermi level: -6.83408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14334    0.21257
  0   319     -7.14283    0.21253
  0   320     -6.83245    0.11021
  0   321     -6.72732    0.05685

  1   318     -7.16061    0.42810
  1   319     -7.14308    0.42510
  1   320     -6.76257    0.14598
  1   321     -6.68427    0.08120



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41203
  1 Sn   -0.00000    0.00588   -2.41666
  2 Sn   -0.00000    0.00996    1.46155
  3 O    -2.38658   -0.00153   -0.71535
  4 O     2.38658   -0.00153   -0.71535
  5 O     0.00000   -0.00707    0.00614
  6 O     0.00000   -0.00245    0.32925
  7 Sn   -0.00000    0.00159    0.72670
  8 Sn   -0.00000    0.01184    0.35176
  9 O    -0.91830    0.06176    0.02493
 10 O     0.91830    0.06176    0.02493
 11 O    -0.00000    0.00693   -0.38523
 12 O    -0.00000    0.01281    0.03008
 13 Sn    0.00000   -0.09915    0.08660
 14 Sn    0.00000   -0.06889    0.04059
 15 O    -0.00609    0.01617   -0.02568
 16 O     0.00609    0.01617   -0.02568
 17 O    -0.00000    0.02213    0.06848
 18 O    -0.00000    0.10244   -0.04133
 19 Sn    0.00000   -0.04349   -0.00588
 20 Ir    0.00000   -1.14825    1.90179
 21 O     0.55207   -0.45081   -0.65267
 22 O    -0.55207   -0.45081   -0.65267
 23 O    -0.00000    0.09847   -0.01499
 24 O    -0.00000    0.00043    1.37593
 25 Sn    0.00000   -0.01714   -2.37887
 26 Sn    0.00000   -0.00216    1.41273
 27 O    -2.40901   -0.02110   -0.73250
 28 O     2.40901   -0.02110   -0.73250
 29 O    -0.00000    0.00288   -0.03223
 30 O    -0.00000    0.00504    0.38772
 31 Sn    0.00000   -0.02814    0.72324
 32 Sn    0.00000   -0.09845    0.12980
 33 O    -0.97777   -0.05736    0.02401
 34 O     0.97777   -0.05736    0.02401
 35 O     0.00000   -0.06479   -0.49536
 36 O     0.00000   -0.00597   -0.00876
 37 Sn   -0.00000    0.04977   -0.06344
 38 Sn   -0.00000    0.04442    0.00954
 39 O     0.01198    0.01679   -0.00980
 40 O    -0.01198    0.01679   -0.00980
 41 O     0.00000   -0.05154    0.06267
 42 O     0.00000   -0.03461   -0.00674
 43 Sn    0.00000   -0.05768    0.05317
 44 Sn   -0.00000    0.27875   -0.20723
 45 O    -0.22479   -0.24956    0.36330
 46 O     0.22479   -0.24956    0.36330
 47 O     0.00000   -0.05705   -0.03697
 48 O     0.00000   -0.00254    1.41565
 49 Sn   -0.00000    0.01120   -2.38447
 50 Sn    0.00000   -0.00772    1.45324
 51 O    -2.40851    0.02267   -0.73102
 52 O     2.40851    0.02267   -0.73102
 53 O    -0.00000    0.00356    0.01960
 54 O     0.00000   -0.00281    0.33321
 55 Sn   -0.00000    0.02762    0.74111
 56 Sn   -0.00000    0.07467    0.16566
 57 O    -0.98869   -0.02105    0.06521
 58 O     0.98869   -0.02105    0.06521
 59 O    -0.00000    0.03067   -0.42640
 60 O     0.00000   -0.03001   -0.04525
 61 Sn   -0.00000    0.09315    0.03269
 62 Sn   -0.00000    0.02431    0.07509
 63 O     0.01003   -0.03806   -0.02649
 64 O    -0.01003   -0.03806   -0.02649
 65 O     0.00000   -0.08141   -0.10862
 66 O     0.00000   -0.05957   -0.05175
 67 Sn   -0.00000    0.11406    0.04868
 68 Sn   -0.00000    0.44492    0.11541
 69 O    -0.01780   -0.10917    0.03498
 70 O     0.01780   -0.10917    0.03498
 71 O     0.00000   -0.05740   -0.00616
 72 N    -0.00000    0.34070    0.79408
 73 N     0.00000   -0.05575    0.27580
 74 O    -0.00000    1.85146   -2.48360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.737104   26.310866    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.754718   26.816616    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.129890   24.154728    ( 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  05:22:25  -3.56   +inf  -457.070268    3      1      
iter:   2  05:24:23  -4.15  -3.36  -457.116362    4      1      
iter:   3  05:26:23  -4.69  -3.34  -457.087919    3      1      
iter:   4  05:28:20  -4.71  -3.93  -457.081659    3      1      
iter:   5  05:30:17  -5.66  -3.99  -457.086938    3      1      
iter:   6  05:32:17  -5.53  -4.25  -457.084518    3      1      
iter:   7  05:34:12  -5.67  -4.38  -457.085249    2      1      
iter:   8  05:36:10  -6.10  -4.52  -457.085703    2      1      
iter:   9  05:38:08  -6.66  -4.77  -457.085799    2      1      
iter:  10  05:40:03  -7.14  -4.85  -457.085669    2      1      
iter:  11  05:41:55  -7.41  -4.97  -457.085803    2      1      

Converged after 11 iterations.

Dipole moment: (-61.894029, -51.682296, -0.434562) |e|*Ang

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

Kinetic:       +778.522705
Potential:     -742.336838
External:        +0.000000
XC:            -512.542775
Entropy (-ST):   -0.339555
Local:          +19.440882
--------------------------
Free energy:   -457.255581
Extrapolated:  -457.085803

Fermi level: -6.83527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14539    0.21265
  0   319     -7.14488    0.21261
  0   320     -6.83372    0.11025
  0   321     -6.72727    0.05633

  1   318     -7.16260    0.42822
  1   319     -7.14516    0.42526
  1   320     -6.76241    0.14467
  1   321     -6.68674    0.08205



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41278
  1 Sn   -0.00000    0.00587   -2.41634
  2 Sn   -0.00000    0.00996    1.46153
  3 O    -2.38668   -0.00153   -0.71654
  4 O     2.38668   -0.00153   -0.71654
  5 O     0.00000   -0.00706    0.00486
  6 O     0.00000   -0.00244    0.32828
  7 Sn   -0.00000    0.00150    0.72744
  8 Sn   -0.00000    0.01181    0.35157
  9 O    -0.91854    0.06197    0.02445
 10 O     0.91854    0.06197    0.02445
 11 O    -0.00000    0.00708   -0.38609
 12 O    -0.00000    0.01300    0.03114
 13 Sn    0.00000   -0.10215    0.08880
 14 Sn    0.00000   -0.06978    0.04256
 15 O    -0.00589    0.01659   -0.02653
 16 O     0.00589    0.01659   -0.02653
 17 O    -0.00000    0.02112    0.07114
 18 O    -0.00000    0.10376   -0.04264
 19 Sn    0.00000   -0.04316   -0.00633
 20 Ir    0.00000   -1.18218    1.99217
 21 O     0.56238   -0.45582   -0.66152
 22 O    -0.56238   -0.45582   -0.66152
 23 O    -0.00000    0.10057   -0.01418
 24 O    -0.00000    0.00042    1.37667
 25 Sn    0.00000   -0.01711   -2.37856
 26 Sn    0.00000   -0.00216    1.41271
 27 O    -2.40911   -0.02111   -0.73369
 28 O     2.40911   -0.02111   -0.73369
 29 O    -0.00000    0.00284   -0.03354
 30 O    -0.00000    0.00499    0.38674
 31 Sn    0.00000   -0.02816    0.72389
 32 Sn    0.00000   -0.09825    0.13055
 33 O    -0.97803   -0.05751    0.02359
 34 O     0.97803   -0.05751    0.02359
 35 O     0.00000   -0.06497   -0.49615
 36 O     0.00000   -0.00627   -0.00964
 37 Sn   -0.00000    0.05217   -0.06333
 38 Sn   -0.00000    0.04529    0.01087
 39 O     0.01244    0.01664   -0.01032
 40 O    -0.01244    0.01664   -0.01032
 41 O     0.00000   -0.05222    0.06151
 42 O     0.00000   -0.03476   -0.00743
 43 Sn    0.00000   -0.05893    0.05438
 44 Sn   -0.00000    0.28065   -0.20311
 45 O    -0.22560   -0.25123    0.36948
 46 O     0.22560   -0.25123    0.36948
 47 O     0.00000   -0.05794   -0.03626
 48 O     0.00000   -0.00253    1.41640
 49 Sn   -0.00000    0.01119   -2.38414
 50 Sn    0.00000   -0.00772    1.45326
 51 O    -2.40862    0.02266   -0.73222
 52 O     2.40862    0.02266   -0.73222
 53 O    -0.00000    0.00358    0.01827
 54 O     0.00000   -0.00277    0.33219
 55 Sn   -0.00000    0.02773    0.74180
 56 Sn   -0.00000    0.07452    0.16668
 57 O    -0.98879   -0.02111    0.06463
 58 O     0.98879   -0.02111    0.06463
 59 O    -0.00000    0.03069   -0.42738
 60 O     0.00000   -0.02988   -0.04673
 61 Sn   -0.00000    0.09414    0.03450
 62 Sn   -0.00000    0.02436    0.07726
 63 O     0.01000   -0.03843   -0.02704
 64 O    -0.01000   -0.03843   -0.02704
 65 O     0.00000   -0.08242   -0.11166
 66 O     0.00000   -0.06059   -0.05309
 67 Sn   -0.00000    0.11511    0.04845
 68 Sn   -0.00000    0.45084    0.11838
 69 O    -0.01730   -0.11040    0.03484
 70 O     0.01730   -0.11040    0.03484
 71 O     0.00000   -0.05881   -0.00546
 72 N    -0.00000    0.37127    0.82946
 73 N     0.00000   -0.09075    0.31213
 74 O    -0.00000    1.91963   -2.59513

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.732922   26.304250    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.753842   26.815682    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.120287   24.157467    ( 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  06:00:01  -3.52   +inf  -457.028587    3      1      
iter:   2  06:02:01  -3.70  -3.07  -457.130609    5      1      
iter:   3  06:04:00  -4.30  -3.04  -457.064612    4      1      
iter:   4  06:05:58  -4.83  -3.60  -457.060558    3      1      
iter:   5  06:07:55  -4.67  -3.71  -457.052875    3      1      
iter:   6  06:09:54  -5.22  -4.21  -457.052549    2      1      
iter:   7  06:11:50  -5.18  -4.34  -457.050619    2      1      
iter:   8  06:13:50  -5.73  -4.30  -457.052631    2      1      
iter:   9  06:15:49  -6.16  -4.57  -457.052105    2      1      
iter:  10  06:17:44  -6.79  -4.71  -457.052245    2      1      
iter:  11  06:19:45  -7.00  -4.81  -457.052031    2      1      
iter:  12  06:21:37  -7.19  -4.98  -457.051933    2      1      
iter:  13  06:23:26  -7.58  -5.10  -457.051957    2      1      

Converged after 13 iterations.

Dipole moment: (-61.893849, -51.701717, -0.435664) |e|*Ang

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

Kinetic:       +778.307072
Potential:     -742.126638
External:        +0.000000
XC:            -512.503681
Entropy (-ST):   -0.340932
Local:          +19.441757
--------------------------
Free energy:   -457.222423
Extrapolated:  -457.051957

Fermi level: -6.83681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14589    0.21256
  0   319     -7.14538    0.21251
  0   320     -6.83474    0.10996
  0   321     -6.72736    0.05573

  1   318     -7.16312    0.42806
  1   319     -7.14564    0.42507
  1   320     -6.76260    0.14335
  1   321     -6.69036    0.08346



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41212
  1 Sn   -0.00000    0.00586   -2.41606
  2 Sn   -0.00000    0.00995    1.46211
  3 O    -2.38686   -0.00152   -0.71648
  4 O     2.38686   -0.00152   -0.71648
  5 O     0.00000   -0.00705    0.00459
  6 O     0.00000   -0.00243    0.32751
  7 Sn   -0.00000    0.00139    0.72873
  8 Sn   -0.00000    0.01174    0.35180
  9 O    -0.91867    0.06226    0.02420
 10 O     0.91867    0.06226    0.02420
 11 O    -0.00000    0.00725   -0.38717
 12 O    -0.00000    0.01321    0.03278
 13 Sn    0.00000   -0.10662    0.09094
 14 Sn    0.00000   -0.07072    0.04502
 15 O    -0.00570    0.01698   -0.02755
 16 O     0.00570    0.01698   -0.02755
 17 O    -0.00000    0.02108    0.07586
 18 O    -0.00000    0.10527   -0.04379
 19 Sn    0.00000   -0.04361   -0.00797
 20 Ir    0.00000   -1.22947    2.08883
 21 O     0.57384   -0.46366   -0.67328
 22 O    -0.57384   -0.46366   -0.67328
 23 O    -0.00000    0.10173   -0.01373
 24 O    -0.00000    0.00042    1.37601
 25 Sn    0.00000   -0.01710   -2.37829
 26 Sn    0.00000   -0.00215    1.41330
 27 O    -2.40929   -0.02111   -0.73362
 28 O     2.40929   -0.02111   -0.73362
 29 O    -0.00000    0.00279   -0.03382
 30 O    -0.00000    0.00492    0.38597
 31 Sn    0.00000   -0.02814    0.72503
 32 Sn    0.00000   -0.09795    0.13196
 33 O    -0.97819   -0.05771    0.02337
 34 O     0.97819   -0.05771    0.02337
 35 O     0.00000   -0.06515   -0.49718
 36 O     0.00000   -0.00655   -0.01057
 37 Sn   -0.00000    0.05567   -0.06279
 38 Sn   -0.00000    0.04624    0.01257
 39 O     0.01289    0.01655   -0.01089
 40 O    -0.01289    0.01655   -0.01089
 41 O     0.00000   -0.05345    0.06049
 42 O     0.00000   -0.03502   -0.00769
 43 Sn    0.00000   -0.05962    0.05206
 44 Sn   -0.00000    0.28226   -0.20270
 45 O    -0.22659   -0.25232    0.37166
 46 O     0.22659   -0.25232    0.37166
 47 O     0.00000   -0.05783   -0.03604
 48 O     0.00000   -0.00255    1.41573
 49 Sn   -0.00000    0.01119   -2.38382
 50 Sn    0.00000   -0.00772    1.45387
 51 O    -2.40880    0.02266   -0.73215
 52 O     2.40880    0.02266   -0.73215
 53 O    -0.00000    0.00362    0.01800
 54 O     0.00000   -0.00271    0.33136
 55 Sn   -0.00000    0.02783    0.74311
 56 Sn   -0.00000    0.07430    0.16846
 57 O    -0.98873   -0.02119    0.06427
 58 O     0.98873   -0.02119    0.06427
 59 O    -0.00000    0.03069   -0.42858
 60 O     0.00000   -0.02977   -0.04831
 61 Sn   -0.00000    0.09545    0.03632
 62 Sn   -0.00000    0.02438    0.07979
 63 O     0.00983   -0.03883   -0.02774
 64 O    -0.00983   -0.03883   -0.02774
 65 O     0.00000   -0.08323   -0.11482
 66 O     0.00000   -0.06161   -0.05381
 67 Sn   -0.00000    0.11657    0.04749
 68 Sn   -0.00000    0.45990    0.12190
 69 O    -0.01669   -0.11110    0.03457
 70 O     0.01669   -0.11110    0.03457
 71 O     0.00000   -0.06033   -0.00470
 72 N    -0.00000    0.38716    0.84257
 73 N     0.00000   -0.15306    0.32969
 74 O    -0.00000    1.99545   -2.70656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.728561   26.297547    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.752611   26.814455    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.110810   24.160213    ( 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  06:42:07  -3.53   +inf  -456.998707    3      1      
iter:   2  06:43:58  -3.95  -3.23  -457.063993    4      1      
iter:   3  06:45:51  -4.58  -3.21  -457.023188    4      1      
iter:   4  06:47:42  -4.73  -3.79  -457.016646    3      1      
iter:   5  06:49:34  -5.12  -4.08  -457.018956    3      1      
iter:   6  06:51:26  -5.12  -4.22  -457.016315    3      1      
iter:   7  06:53:17  -5.57  -4.27  -457.016505    2      1      
iter:   8  06:55:11  -5.78  -4.31  -457.017877    2      1      
iter:   9  06:57:03  -6.42  -4.67  -457.017719    2      1      
iter:  10  06:58:54  -6.81  -4.74  -457.017825    2      1      
iter:  11  07:00:42  -7.13  -4.97  -457.017792    2      1      
iter:  12  07:02:26  -7.25  -5.05  -457.017849    2      1      
iter:  13  07:04:11  -7.59  -5.22  -457.017698    2      1      

Converged after 13 iterations.

Dipole moment: (-61.893653, -51.724331, -0.437061) |e|*Ang

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

Kinetic:       +778.132090
Potential:     -741.955525
External:        +0.000000
XC:            -512.465975
Entropy (-ST):   -0.341758
Local:          +19.442591
--------------------------
Free energy:   -457.188577
Extrapolated:  -457.017698

Fermi level: -6.83809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14693    0.21254
  0   319     -7.14642    0.21249
  0   320     -6.83575    0.10981
  0   321     -6.72714    0.05510

  1   318     -7.16416    0.42802
  1   319     -7.14668    0.42503
  1   320     -6.76230    0.14183
  1   321     -6.69358    0.08478



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41182
  1 Sn   -0.00000    0.00585   -2.41511
  2 Sn   -0.00000    0.00994    1.46325
  3 O    -2.38702   -0.00151   -0.71619
  4 O     2.38702   -0.00151   -0.71619
  5 O     0.00000   -0.00703    0.00447
  6 O     0.00000   -0.00241    0.32713
  7 Sn   -0.00000    0.00128    0.72998
  8 Sn   -0.00000    0.01168    0.35196
  9 O    -0.91875    0.06252    0.02422
 10 O     0.91875    0.06252    0.02422
 11 O    -0.00000    0.00740   -0.38780
 12 O    -0.00000    0.01344    0.03464
 13 Sn    0.00000   -0.11084    0.09332
 14 Sn    0.00000   -0.07162    0.04729
 15 O    -0.00545    0.01742   -0.02830
 16 O     0.00545    0.01742   -0.02830
 17 O    -0.00000    0.02028    0.08275
 18 O    -0.00000    0.10681   -0.04481
 19 Sn    0.00000   -0.04352   -0.00890
 20 Ir    0.00000   -1.27473    2.17676
 21 O     0.58466   -0.46964   -0.68520
 22 O    -0.58466   -0.46964   -0.68520
 23 O    -0.00000    0.10297   -0.01324
 24 O    -0.00000    0.00042    1.37571
 25 Sn    0.00000   -0.01711   -2.37735
 26 Sn    0.00000   -0.00214    1.41446
 27 O    -2.40945   -0.02112   -0.73333
 28 O     2.40945   -0.02112   -0.73333
 29 O    -0.00000    0.00274   -0.03399
 30 O    -0.00000    0.00486    0.38560
 31 Sn    0.00000   -0.02813    0.72612
 32 Sn    0.00000   -0.09766    0.13326
 33 O    -0.97829   -0.05789    0.02342
 34 O     0.97829   -0.05789    0.02342
 35 O     0.00000   -0.06534   -0.49777
 36 O     0.00000   -0.00685   -0.01124
 37 Sn   -0.00000    0.05881   -0.06194
 38 Sn   -0.00000    0.04711    0.01405
 39 O     0.01346    0.01639   -0.01118
 40 O    -0.01346    0.01639   -0.01118
 41 O     0.00000   -0.05462    0.05939
 42 O     0.00000   -0.03530   -0.00822
 43 Sn    0.00000   -0.06071    0.05056
 44 Sn   -0.00000    0.28412   -0.20148
 45 O    -0.22749   -0.25392    0.37443
 46 O     0.22749   -0.25392    0.37443
 47 O     0.00000   -0.05818   -0.03564
 48 O     0.00000   -0.00253    1.41542
 49 Sn   -0.00000    0.01121   -2.38284
 50 Sn    0.00000   -0.00773    1.45505
 51 O    -2.40896    0.02266   -0.73186
 52 O     2.40896    0.02266   -0.73186
 53 O    -0.00000    0.00365    0.01783
 54 O     0.00000   -0.00266    0.33092
 55 Sn   -0.00000    0.02793    0.74435
 56 Sn   -0.00000    0.07410    0.17006
 57 O    -0.98863   -0.02126    0.06417
 58 O     0.98863   -0.02126    0.06417
 59 O    -0.00000    0.03070   -0.42936
 60 O     0.00000   -0.02960   -0.04964
 61 Sn   -0.00000    0.09663    0.03818
 62 Sn   -0.00000    0.02442    0.08208
 63 O     0.00975   -0.03921   -0.02821
 64 O    -0.00975   -0.03921   -0.02821
 65 O     0.00000   -0.08417   -0.11824
 66 O     0.00000   -0.06264   -0.05481
 67 Sn   -0.00000    0.11784    0.04682
 68 Sn   -0.00000    0.46782    0.12587
 69 O    -0.01602   -0.11194    0.03431
 70 O     0.01602   -0.11194    0.03431
 71 O     0.00000   -0.06151   -0.00370
 72 N    -0.00000    0.39585    0.81370
 73 N     0.00000   -0.19648    0.34444
 74 O    -0.00000    2.02615   -2.78036

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.724453   26.289884    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.754197   26.817260    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.099338   24.164015    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:19:30  -3.29   +inf  -456.954473    3      1      
iter:   2  07:21:21  -3.64  -3.08  -457.048471    5      1      
iter:   3  07:23:13  -4.23  -3.07  -456.987435    4      1      
iter:   4  07:25:05  -4.70  -3.60  -456.983919    3      1      
iter:   5  07:26:57  -4.60  -3.69  -456.977669    3      1      
iter:   6  07:28:50  -5.03  -4.11  -456.976400    2      1      
iter:   7  07:30:43  -5.09  -4.26  -456.975025    2      1      
iter:   8  07:32:36  -5.36  -4.27  -456.975707    2      1      
iter:   9  07:34:27  -5.90  -4.53  -456.976330    2      1      
iter:  10  07:36:23  -6.33  -4.64  -456.975988    2      1      
iter:  11  07:38:18  -6.69  -4.83  -456.976133    2      1      
iter:  12  07:40:10  -6.98  -4.91  -456.975914    2      1      
iter:  13  07:41:59  -7.12  -5.02  -456.975938    2      1      
iter:  14  07:43:46  -7.58  -5.13  -456.975990    2      1      

Converged after 14 iterations.

Dipole moment: (-61.893391, -51.725266, -0.439241) |e|*Ang

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

Kinetic:       +777.852274
Potential:     -741.694321
External:        +0.000000
XC:            -512.406418
Entropy (-ST):   -0.342568
Local:          +19.443759
--------------------------
Free energy:   -457.147274
Extrapolated:  -456.975990

Fermi level: -6.83987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14885    0.21255
  0   319     -7.14833    0.21250
  0   320     -6.83718    0.10961
  0   321     -6.72707    0.05434

  1   318     -7.16604    0.42804
  1   319     -7.14861    0.42505
  1   320     -6.76207    0.13989
  1   321     -6.69762    0.08634



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41161
  1 Sn   -0.00000    0.00582   -2.41368
  2 Sn   -0.00000    0.00993    1.46424
  3 O    -2.38729   -0.00150   -0.71647
  4 O     2.38729   -0.00150   -0.71647
  5 O     0.00000   -0.00702    0.00340
  6 O     0.00000   -0.00240    0.32573
  7 Sn   -0.00000    0.00116    0.73178
  8 Sn   -0.00000    0.01161    0.35251
  9 O    -0.91904    0.06288    0.02366
 10 O     0.91904    0.06288    0.02366
 11 O    -0.00000    0.00759   -0.38933
 12 O    -0.00000    0.01376    0.03669
 13 Sn    0.00000   -0.11571    0.09632
 14 Sn    0.00000   -0.07264    0.05024
 15 O    -0.00526    0.01793   -0.02939
 16 O     0.00526    0.01793   -0.02939
 17 O    -0.00000    0.01921    0.09207
 18 O    -0.00000    0.10855   -0.04590
 19 Sn    0.00000   -0.04351   -0.01050
 20 Ir    0.00000   -1.33113    2.29209
 21 O     0.59753   -0.47616   -0.69839
 22 O    -0.59753   -0.47616   -0.69839
 23 O    -0.00000    0.10481   -0.01241
 24 O    -0.00000    0.00042    1.37548
 25 Sn    0.00000   -0.01708   -2.37593
 26 Sn    0.00000   -0.00213    1.41546
 27 O    -2.40972   -0.02112   -0.73361
 28 O     2.40972   -0.02112   -0.73361
 29 O    -0.00000    0.00268   -0.03510
 30 O    -0.00000    0.00477    0.38420
 31 Sn    0.00000   -0.02812    0.72775
 32 Sn    0.00000   -0.09732    0.13514
 33 O    -0.97862   -0.05815    0.02290
 34 O     0.97862   -0.05815    0.02290
 35 O     0.00000   -0.06558   -0.49922
 36 O     0.00000   -0.00719   -0.01255
 37 Sn   -0.00000    0.06241   -0.06079
 38 Sn   -0.00000    0.04814    0.01618
 39 O     0.01407    0.01618   -0.01174
 40 O    -0.01407    0.01618   -0.01174
 41 O     0.00000   -0.05592    0.05803
 42 O     0.00000   -0.03555   -0.00843
 43 Sn    0.00000   -0.06168    0.04893
 44 Sn   -0.00000    0.28599   -0.19989
 45 O    -0.22788   -0.25519    0.37885
 46 O     0.22788   -0.25519    0.37885
 47 O     0.00000   -0.05858   -0.03487
 48 O     0.00000   -0.00252    1.41520
 49 Sn   -0.00000    0.01120   -2.38138
 50 Sn    0.00000   -0.00773    1.45607
 51 O    -2.40923    0.02266   -0.73215
 52 O     2.40923    0.02266   -0.73215
 53 O    -0.00000    0.00370    0.01672
 54 O     0.00000   -0.00258    0.32945
 55 Sn   -0.00000    0.02805    0.74616
 56 Sn   -0.00000    0.07384    0.17227
 57 O    -0.98868   -0.02135    0.06345
 58 O     0.98868   -0.02135    0.06345
 59 O    -0.00000    0.03073   -0.43104
 60 O     0.00000   -0.02943   -0.05170
 61 Sn   -0.00000    0.09791    0.04060
 62 Sn   -0.00000    0.02442    0.08512
 63 O     0.00953   -0.03966   -0.02893
 64 O    -0.00953   -0.03966   -0.02893
 65 O     0.00000   -0.08529   -0.12213
 66 O     0.00000   -0.06388   -0.05565
 67 Sn   -0.00000    0.11916    0.04555
 68 Sn   -0.00000    0.47706    0.13008
 69 O    -0.01506   -0.11299    0.03404
 70 O     0.01506   -0.11299    0.03404
 71 O     0.00000   -0.06333   -0.00259
 72 N    -0.00000    0.45218    0.73783
 73 N     0.00000   -0.21481    0.34985
 74 O    -0.00000    2.06734   -2.87782

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.721131   26.280749    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.756755   26.820529    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.087629   24.167472    ( 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  07:57:02  -3.20   +inf  -456.911382    3      1      
iter:   2  07:58:54  -3.46  -2.98  -457.034513    5      1      
iter:   3  08:00:44  -4.09  -2.96  -456.951301    4      1      
iter:   4  08:02:36  -4.53  -3.47  -456.945823    3      1      
iter:   5  08:04:29  -4.40  -3.57  -456.934491    3      1      
iter:   6  08:06:19  -5.02  -4.08  -456.934420    2      1      
iter:   7  08:08:12  -4.89  -4.15  -456.931290    3      1      
iter:   8  08:10:06  -5.44  -4.19  -456.933059    2      1      
iter:   9  08:11:58  -5.55  -4.37  -456.932739    3      1      
iter:  10  08:13:51  -6.23  -4.53  -456.933166    2      1      
iter:  11  08:15:45  -6.51  -4.60  -456.933106    2      1      
iter:  12  08:17:34  -6.63  -4.82  -456.932796    2      1      
iter:  13  08:19:18  -7.02  -4.98  -456.932890    2      1      
iter:  14  08:21:01  -7.24  -5.06  -456.932878    2      1      
iter:  15  08:22:46  -7.50  -5.19  -456.932974    2      1      

Converged after 15 iterations.

Dipole moment: (-61.893110, -51.719521, -0.440320) |e|*Ang

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

Kinetic:       +777.458774
Potential:     -741.341403
External:        +0.000000
XC:            -512.323221
Entropy (-ST):   -0.343555
Local:          +19.444654
--------------------------
Free energy:   -457.104751
Extrapolated:  -456.932974

Fermi level: -6.84093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14966    0.21253
  0   319     -7.14915    0.21248
  0   320     -6.83794    0.10945
  0   321     -6.72625    0.05357

  1   318     -7.16685    0.42800
  1   319     -7.14942    0.42501
  1   320     -6.76109    0.13794
  1   321     -6.70104    0.08799



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41124
  1 Sn   -0.00000    0.00581   -2.41303
  2 Sn   -0.00000    0.00993    1.46543
  3 O    -2.38735   -0.00149   -0.71667
  4 O     2.38735   -0.00149   -0.71667
  5 O     0.00000   -0.00700    0.00304
  6 O     0.00000   -0.00238    0.32511
  7 Sn   -0.00000    0.00102    0.73284
  8 Sn   -0.00000    0.01155    0.35225
  9 O    -0.91913    0.06320    0.02339
 10 O     0.91913    0.06320    0.02339
 11 O    -0.00000    0.00776   -0.39031
 12 O    -0.00000    0.01396    0.03866
 13 Sn    0.00000   -0.12083    0.09938
 14 Sn    0.00000   -0.07377    0.05299
 15 O    -0.00490    0.01842   -0.03066
 16 O     0.00490    0.01842   -0.03066
 17 O    -0.00000    0.01877    0.09801
 18 O    -0.00000    0.11031   -0.04767
 19 Sn    0.00000   -0.04286   -0.01216
 20 Ir    0.00000   -1.38659    2.39724
 21 O     0.61116   -0.48284   -0.71152
 22 O    -0.61116   -0.48284   -0.71152
 23 O    -0.00000    0.10680   -0.01240
 24 O    -0.00000    0.00042    1.37510
 25 Sn    0.00000   -0.01707   -2.37529
 26 Sn    0.00000   -0.00212    1.41667
 27 O    -2.40979   -0.02113   -0.73379
 28 O     2.40979   -0.02113   -0.73379
 29 O    -0.00000    0.00263   -0.03550
 30 O    -0.00000    0.00468    0.38356
 31 Sn    0.00000   -0.02810    0.72864
 32 Sn    0.00000   -0.09696    0.13642
 33 O    -0.97874   -0.05838    0.02268
 34 O     0.97874   -0.05838    0.02268
 35 O     0.00000   -0.06580   -0.50014
 36 O     0.00000   -0.00757   -0.01371
 37 Sn   -0.00000    0.06662   -0.06006
 38 Sn   -0.00000    0.04927    0.01805
 39 O     0.01474    0.01605   -0.01258
 40 O    -0.01474    0.01605   -0.01258
 41 O     0.00000   -0.05689    0.05612
 42 O     0.00000   -0.03566   -0.00964
 43 Sn    0.00000   -0.06332    0.04760
 44 Sn   -0.00000    0.28790   -0.19803
 45 O    -0.22836   -0.25672    0.38387
 46 O     0.22836   -0.25672    0.38387
 47 O     0.00000   -0.05904   -0.03469
 48 O     0.00000   -0.00254    1.41482
 49 Sn   -0.00000    0.01120   -2.38069
 50 Sn    0.00000   -0.00773    1.45731
 51 O    -2.40930    0.02265   -0.73235
 52 O     2.40930    0.02265   -0.73235
 53 O    -0.00000    0.00374    0.01632
 54 O     0.00000   -0.00251    0.32876
 55 Sn   -0.00000    0.02818    0.74721
 56 Sn   -0.00000    0.07357    0.17393
 57 O    -0.98855   -0.02144    0.06305
 58 O     0.98855   -0.02144    0.06305
 59 O    -0.00000    0.03076   -0.43217
 60 O     0.00000   -0.02922   -0.05362
 61 Sn   -0.00000    0.09929    0.04304
 62 Sn   -0.00000    0.02446    0.08794
 63 O     0.00951   -0.04009   -0.02978
 64 O    -0.00951   -0.04009   -0.02978
 65 O     0.00000   -0.08655   -0.12660
 66 O     0.00000   -0.06528   -0.05746
 67 Sn   -0.00000    0.12047    0.04398
 68 Sn   -0.00000    0.48630    0.13352
 69 O    -0.01418   -0.11415    0.03322
 70 O     0.01418   -0.11415    0.03322
 71 O     0.00000   -0.06511   -0.00188
 72 N    -0.00000    0.38845    0.81895
 73 N     0.00000   -0.10125    0.29964
 74 O    -0.00000    2.14292   -2.97433

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.717838   26.271841    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.759870   26.823936    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.075879   24.171088    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:34:37  -3.19   +inf  -456.866110    3      1      
iter:   2  08:36:27  -3.47  -2.99  -456.983549    5      1      
iter:   3  08:38:21  -4.11  -2.98  -456.904944    4      1      
iter:   4  08:40:12  -4.57  -3.49  -456.900238    3      1      
iter:   5  08:42:04  -4.42  -3.58  -456.889440    3      1      
iter:   6  08:43:57  -5.00  -4.07  -456.888998    2      1      
iter:   7  08:45:49  -4.94  -4.16  -456.886645    3      1      
iter:   8  08:47:43  -5.37  -4.24  -456.887900    2      1      
iter:   9  08:49:36  -5.61  -4.40  -456.887580    2      1      
iter:  10  08:51:30  -6.23  -4.55  -456.888023    2      1      
iter:  11  08:53:23  -6.52  -4.62  -456.887912    2      1      
iter:  12  08:55:13  -6.77  -4.81  -456.887657    2      1      
iter:  13  08:56:58  -7.06  -4.97  -456.887553    2      1      
iter:  14  08:58:43  -7.22  -5.06  -456.887722    2      1      
iter:  15  09:00:29  -7.65  -5.27  -456.887806    2      1      

Converged after 15 iterations.

Dipole moment: (-61.892866, -51.710459, -0.441738) |e|*Ang

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

Kinetic:       +777.095980
Potential:     -741.010734
External:        +0.000000
XC:            -512.247260
Entropy (-ST):   -0.344364
Local:          +19.446389
--------------------------
Free energy:   -457.059988
Extrapolated:  -456.887806

Fermi level: -6.84228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15099    0.21252
  0   319     -7.15048    0.21248
  0   320     -6.83891    0.10924
  0   321     -6.72561    0.05277

  1   318     -7.16815    0.42799
  1   319     -7.15077    0.42501
  1   320     -6.76024    0.13586
  1   321     -6.70477    0.08969



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41116
  1 Sn   -0.00000    0.00580   -2.41256
  2 Sn   -0.00000    0.00992    1.46586
  3 O    -2.38756   -0.00149   -0.71729
  4 O     2.38756   -0.00149   -0.71729
  5 O     0.00000   -0.00699    0.00218
  6 O     0.00000   -0.00237    0.32427
  7 Sn   -0.00000    0.00090    0.73406
  8 Sn   -0.00000    0.01150    0.35205
  9 O    -0.91934    0.06353    0.02304
 10 O     0.91934    0.06353    0.02304
 11 O    -0.00000    0.00794   -0.39137
 12 O    -0.00000    0.01424    0.04077
 13 Sn    0.00000   -0.12587    0.10223
 14 Sn    0.00000   -0.07481    0.05594
 15 O    -0.00469    0.01894   -0.03175
 16 O     0.00469    0.01894   -0.03175
 17 O    -0.00000    0.01789    0.10483
 18 O    -0.00000    0.11199   -0.04891
 19 Sn    0.00000   -0.04264   -0.01313
 20 Ir    0.00000   -1.44204    2.50231
 21 O     0.62499   -0.48999   -0.72360
 22 O    -0.62499   -0.48999   -0.72360
 23 O    -0.00000    0.10863   -0.01129
 24 O    -0.00000    0.00042    1.37502
 25 Sn    0.00000   -0.01705   -2.37483
 26 Sn    0.00000   -0.00211    1.41711
 27 O    -2.41000   -0.02114   -0.73441
 28 O     2.41000   -0.02114   -0.73441
 29 O    -0.00000    0.00257   -0.03641
 30 O    -0.00000    0.00460    0.38272
 31 Sn    0.00000   -0.02810    0.72972
 32 Sn    0.00000   -0.09663    0.13775
 33 O    -0.97897   -0.05862    0.02239
 34 O     0.97897   -0.05862    0.02239
 35 O     0.00000   -0.06603   -0.50114
 36 O     0.00000   -0.00794   -0.01483
 37 Sn   -0.00000    0.07052   -0.05917
 38 Sn   -0.00000    0.05040    0.02012
 39 O     0.01535    0.01583   -0.01321
 40 O    -0.01535    0.01583   -0.01321
 41 O     0.00000   -0.05797    0.05443
 42 O     0.00000   -0.03585   -0.01016
 43 Sn    0.00000   -0.06446    0.04691
 44 Sn   -0.00000    0.28930   -0.19451
 45 O    -0.22864   -0.25770    0.38908
 46 O     0.22864   -0.25770    0.38908
 47 O     0.00000   -0.05951   -0.03371
 48 O     0.00000   -0.00253    1.41474
 49 Sn   -0.00000    0.01120   -2.38019
 50 Sn    0.00000   -0.00773    1.45778
 51 O    -2.40951    0.02265   -0.73298
 52 O     2.40951    0.02265   -0.73298
 53 O    -0.00000    0.00378    0.01540
 54 O     0.00000   -0.00244    0.32785
 55 Sn   -0.00000    0.02830    0.74839
 56 Sn   -0.00000    0.07331    0.17562
 57 O    -0.98852   -0.02152    0.06256
 58 O     0.98852   -0.02152    0.06256
 59 O    -0.00000    0.03078   -0.43339
 60 O     0.00000   -0.02901   -0.05546
 61 Sn   -0.00000    0.10060    0.04550
 62 Sn   -0.00000    0.02441    0.09091
 63 O     0.00935   -0.04052   -0.03048
 64 O    -0.00935   -0.04052   -0.03048
 65 O     0.00000   -0.08773   -0.13068
 66 O     0.00000   -0.06650   -0.05847
 67 Sn   -0.00000    0.12171    0.04336
 68 Sn   -0.00000    0.49570    0.13884
 69 O    -0.01338   -0.11519    0.03321
 70 O     0.01338   -0.11519    0.03321
 71 O     0.00000   -0.06677   -0.00050
 72 N    -0.00000    0.32697    0.89119
 73 N     0.00000   -0.02454    0.27144
 74 O    -0.00000    2.22525   -3.11606

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.714446   26.263005    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.763840   26.827933    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.063706   24.174829    ( 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  09:12:10  -3.14   +inf  -456.818489    3      1      
iter:   2  09:14:01  -3.43  -2.98  -456.941639    5      1      
iter:   3  09:15:49  -4.05  -2.96  -456.858206    4      1      
iter:   4  09:17:42  -4.49  -3.47  -456.852987    3      1      
iter:   5  09:19:35  -4.38  -3.57  -456.841887    3      1      
iter:   6  09:21:26  -4.95  -4.07  -456.841660    2      1      
iter:   7  09:23:20  -4.89  -4.16  -456.838912    2      1      
iter:   8  09:25:11  -5.42  -4.21  -456.840632    2      1      
iter:   9  09:27:02  -5.60  -4.38  -456.840219    2      1      
iter:  10  09:28:56  -6.17  -4.56  -456.840638    2      1      
iter:  11  09:30:44  -6.45  -4.62  -456.840442    2      1      
iter:  12  09:32:29  -6.74  -4.85  -456.840221    2      1      
iter:  13  09:34:14  -7.13  -4.95  -456.840230    2      1      
iter:  14  09:35:57  -7.23  -5.07  -456.840294    2      1      
iter:  15  09:37:42  -7.55  -5.27  -456.840392    2      1      

Converged after 15 iterations.

Dipole moment: (-61.892589, -51.696832, -0.442925) |e|*Ang

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

Kinetic:       +776.807443
Potential:     -740.740034
External:        +0.000000
XC:            -512.183546
Entropy (-ST):   -0.345369
Local:          +19.448429
--------------------------
Free energy:   -457.013077
Extrapolated:  -456.840392

Fermi level: -6.84345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15196    0.21251
  0   319     -7.15145    0.21246
  0   320     -6.83964    0.10900
  0   321     -6.72474    0.05195

  1   318     -7.16912    0.42796
  1   319     -7.15175    0.42497
  1   320     -6.75913    0.13372
  1   321     -6.70846    0.09151



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41067
  1 Sn   -0.00000    0.00578   -2.41179
  2 Sn   -0.00000    0.00991    1.46656
  3 O    -2.38757   -0.00148   -0.71753
  4 O     2.38757   -0.00148   -0.71753
  5 O     0.00000   -0.00698    0.00152
  6 O     0.00000   -0.00235    0.32331
  7 Sn   -0.00000    0.00077    0.73554
  8 Sn   -0.00000    0.01144    0.35222
  9 O    -0.91956    0.06389    0.02267
 10 O     0.91956    0.06389    0.02267
 11 O    -0.00000    0.00812   -0.39262
 12 O    -0.00000    0.01454    0.04303
 13 Sn    0.00000   -0.13109    0.10528
 14 Sn    0.00000   -0.07587    0.05882
 15 O    -0.00441    0.01948   -0.03294
 16 O     0.00441    0.01948   -0.03294
 17 O    -0.00000    0.01720    0.11316
 18 O    -0.00000    0.11369   -0.05050
 19 Sn    0.00000   -0.04245   -0.01422
 20 Ir    0.00000   -1.49811    2.60201
 21 O     0.63896   -0.49702   -0.73606
 22 O    -0.63896   -0.49702   -0.73606
 23 O    -0.00000    0.11048   -0.00983
 24 O    -0.00000    0.00042    1.37452
 25 Sn    0.00000   -0.01703   -2.37407
 26 Sn    0.00000   -0.00210    1.41782
 27 O    -2.41002   -0.02114   -0.73465
 28 O     2.41002   -0.02114   -0.73465
 29 O    -0.00000    0.00250   -0.03711
 30 O    -0.00000    0.00451    0.38175
 31 Sn    0.00000   -0.02808    0.73104
 32 Sn    0.00000   -0.09628    0.13945
 33 O    -0.97923   -0.05889    0.02206
 34 O     0.97923   -0.05889    0.02206
 35 O     0.00000   -0.06626   -0.50232
 36 O     0.00000   -0.00832   -0.01609
 37 Sn   -0.00000    0.07462   -0.05816
 38 Sn   -0.00000    0.05151    0.02218
 39 O     0.01601    0.01563   -0.01391
 40 O    -0.01601    0.01563   -0.01391
 41 O     0.00000   -0.05917    0.05256
 42 O     0.00000   -0.03603   -0.01090
 43 Sn    0.00000   -0.06552    0.04605
 44 Sn   -0.00000    0.29060   -0.19134
 45 O    -0.22865   -0.25839    0.39460
 46 O     0.22865   -0.25839    0.39460
 47 O     0.00000   -0.05987   -0.03253
 48 O     0.00000   -0.00254    1.41424
 49 Sn   -0.00000    0.01120   -2.37939
 50 Sn    0.00000   -0.00774    1.45852
 51 O    -2.40952    0.02264   -0.73323
 52 O     2.40952    0.02264   -0.73323
 53 O    -0.00000    0.00384    0.01470
 54 O     0.00000   -0.00237    0.32681
 55 Sn   -0.00000    0.02842    0.74986
 56 Sn   -0.00000    0.07304    0.17766
 57 O    -0.98849   -0.02160    0.06202
 58 O     0.98849   -0.02160    0.06202
 59 O    -0.00000    0.03082   -0.43479
 60 O     0.00000   -0.02879   -0.05747
 61 Sn   -0.00000    0.10188    0.04799
 62 Sn   -0.00000    0.02437    0.09382
 63 O     0.00917   -0.04095   -0.03128
 64 O    -0.00917   -0.04095   -0.03128
 65 O     0.00000   -0.08883   -0.13493
 66 O     0.00000   -0.06777   -0.05972
 67 Sn   -0.00000    0.12290    0.04249
 68 Sn   -0.00000    0.50522    0.14411
 69 O    -0.01243   -0.11615    0.03311
 70 O     0.01243   -0.11615    0.03311
 71 O     0.00000   -0.06857    0.00107
 72 N    -0.00000    0.34163    0.89091
 73 N     0.00000   -0.00375    0.29959
 74 O    -0.00000    2.23030   -3.21963

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.711420   26.254247    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.768745   26.833084    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.050510   24.178218    ( 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  09:49:50  -3.08   +inf  -456.770267    3      1      
iter:   2  09:51:39  -3.37  -2.95  -456.899367    5      1      
iter:   3  09:53:31  -4.01  -2.94  -456.811011    4      1      
iter:   4  09:55:24  -4.44  -3.45  -456.805109    3      1      
iter:   5  09:57:15  -4.35  -3.55  -456.793232    3      1      
iter:   6  09:59:09  -4.90  -4.04  -456.793102    2      1      
iter:   7  10:01:02  -4.83  -4.14  -456.789806    3      1      
iter:   8  10:02:53  -5.41  -4.16  -456.791859    2      1      
iter:   9  10:04:45  -5.54  -4.34  -456.791327    2      1      
iter:  10  10:06:39  -6.14  -4.53  -456.791816    2      1      
iter:  11  10:08:26  -6.39  -4.58  -456.791588    2      1      
iter:  12  10:10:12  -6.71  -4.80  -456.791389    2      1      
iter:  13  10:11:56  -7.10  -4.93  -456.791433    2      1      
iter:  14  10:13:42  -7.21  -5.05  -456.791475    2      1      
iter:  15  10:15:27  -7.56  -5.23  -456.791573    2      1      

Converged after 15 iterations.

Dipole moment: (-61.892291, -51.679635, -0.443653) |e|*Ang

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

Kinetic:       +776.487710
Potential:     -740.444281
External:        +0.000000
XC:            -512.111706
Entropy (-ST):   -0.346373
Local:          +19.449891
--------------------------
Free energy:   -456.964759
Extrapolated:  -456.791573

Fermi level: -6.84421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15253    0.21249
  0   319     -7.15201    0.21244
  0   320     -6.83999    0.10876
  0   321     -6.72333    0.05109

  1   318     -7.16967    0.42793
  1   319     -7.15231    0.42493
  1   320     -6.75747    0.13146
  1   321     -6.71187    0.09344



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41039
  1 Sn   -0.00000    0.00576   -2.41092
  2 Sn   -0.00000    0.00991    1.46754
  3 O    -2.38764   -0.00147   -0.71774
  4 O     2.38764   -0.00147   -0.71774
  5 O     0.00000   -0.00697    0.00085
  6 O     0.00000   -0.00234    0.32237
  7 Sn   -0.00000    0.00064    0.73700
  8 Sn   -0.00000    0.01138    0.35217
  9 O    -0.91979    0.06427    0.02232
 10 O     0.91979    0.06427    0.02232
 11 O    -0.00000    0.00831   -0.39385
 12 O    -0.00000    0.01482    0.04548
 13 Sn    0.00000   -0.13669    0.10833
 14 Sn    0.00000   -0.07698    0.06183
 15 O    -0.00412    0.02007   -0.03414
 16 O     0.00412    0.02007   -0.03414
 17 O    -0.00000    0.01684    0.12147
 18 O    -0.00000    0.11557   -0.05200
 19 Sn    0.00000   -0.04221   -0.01612
 20 Ir    0.00000   -1.55703    2.69364
 21 O     0.65485   -0.50546   -0.75044
 22 O    -0.65485   -0.50546   -0.75044
 23 O    -0.00000    0.11252   -0.00912
 24 O    -0.00000    0.00042    1.37423
 25 Sn    0.00000   -0.01702   -2.37321
 26 Sn    0.00000   -0.00209    1.41882
 27 O    -2.41008   -0.02114   -0.73485
 28 O     2.41008   -0.02114   -0.73485
 29 O    -0.00000    0.00244   -0.03782
 30 O    -0.00000    0.00442    0.38081
 31 Sn    0.00000   -0.02807    0.73234
 32 Sn    0.00000   -0.09589    0.14104
 33 O    -0.97949   -0.05917    0.02176
 34 O     0.97949   -0.05917    0.02176
 35 O     0.00000   -0.06652   -0.50348
 36 O     0.00000   -0.00873   -0.01731
 37 Sn   -0.00000    0.07903   -0.05730
 38 Sn   -0.00000    0.05271    0.02429
 39 O     0.01671    0.01539   -0.01460
 40 O    -0.01671    0.01539   -0.01460
 41 O     0.00000   -0.06040    0.05082
 42 O     0.00000   -0.03621   -0.01154
 43 Sn    0.00000   -0.06668    0.04443
 44 Sn   -0.00000    0.29215   -0.18919
 45 O    -0.22866   -0.25903    0.39977
 46 O     0.22866   -0.25903    0.39977
 47 O     0.00000   -0.06020   -0.03183
 48 O     0.00000   -0.00254    1.41395
 49 Sn   -0.00000    0.01120   -2.37848
 50 Sn    0.00000   -0.00774    1.45955
 51 O    -2.40959    0.02264   -0.73344
 52 O     2.40959    0.02264   -0.73344
 53 O    -0.00000    0.00389    0.01399
 54 O     0.00000   -0.00229    0.32579
 55 Sn   -0.00000    0.02855    0.75132
 56 Sn   -0.00000    0.07274    0.17964
 57 O    -0.98845   -0.02169    0.06150
 58 O     0.98845   -0.02169    0.06150
 59 O    -0.00000    0.03086   -0.43618
 60 O     0.00000   -0.02856   -0.05949
 61 Sn   -0.00000    0.10330    0.05054
 62 Sn   -0.00000    0.02431    0.09686
 63 O     0.00899   -0.04141   -0.03206
 64 O    -0.00899   -0.04141   -0.03206
 65 O     0.00000   -0.09005   -0.13928
 66 O     0.00000   -0.06919   -0.06091
 67 Sn   -0.00000    0.12418    0.04098
 68 Sn   -0.00000    0.51550    0.14855
 69 O    -0.01142   -0.11721    0.03267
 70 O     0.01142   -0.11721    0.03267
 71 O     0.00000   -0.07056    0.00224
 72 N    -0.00000    0.37027    0.92747
 73 N    -0.00000    0.01517    0.30372
 74 O    -0.00000    2.29836   -3.31844

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.709029   26.245522    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.774753   26.839202    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.036643   24.181932    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:29:44  -3.02   +inf  -456.719932    4      1      
iter:   2  10:31:35  -3.28  -2.90  -456.867664    4      1      
iter:   3  10:33:24  -3.92  -2.88  -456.762539    4      1      
iter:   4  10:35:18  -4.33  -3.39  -456.754853    3      1      
iter:   5  10:37:10  -4.26  -3.50  -456.740931    3      1      
iter:   6  10:39:03  -4.82  -4.00  -456.741843    3      1      
iter:   7  10:40:56  -4.65  -4.06  -456.735729    3      1      
iter:   8  10:42:50  -5.42  -4.00  -456.738759    3      1      
iter:   9  10:44:42  -5.44  -4.23  -456.738293    3      1      
iter:  10  10:46:36  -5.97  -4.40  -456.739524    2      1      
iter:  11  10:48:28  -6.33  -4.53  -456.739302    2      1      
iter:  12  10:50:19  -6.59  -4.66  -456.739038    2      1      
iter:  13  10:52:09  -6.82  -4.83  -456.739102    2      1      
iter:  14  10:53:54  -7.09  -5.02  -456.739302    2      1      
iter:  15  10:55:38  -7.52  -5.22  -456.739272    2      1      

Converged after 15 iterations.

Dipole moment: (-61.891966, -51.657247, -0.444471) |e|*Ang

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

Kinetic:       +776.096621
Potential:     -740.089844
External:        +0.000000
XC:            -512.023838
Entropy (-ST):   -0.347386
Local:          +19.451482
--------------------------
Free energy:   -456.912965
Extrapolated:  -456.739272

Fermi level: -6.84509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15326    0.21247
  0   319     -7.15275    0.21243
  0   320     -6.84036    0.10849
  0   321     -6.72195    0.05021

  1   318     -7.17038    0.42790
  1   319     -7.15306    0.42491
  1   320     -6.75580    0.12912
  1   321     -6.71546    0.09546



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41031
  1 Sn   -0.00000    0.00574   -2.41009
  2 Sn   -0.00000    0.00990    1.46843
  3 O    -2.38795   -0.00146   -0.71817
  4 O     2.38795   -0.00146   -0.71817
  5 O     0.00000   -0.00695    0.00010
  6 O     0.00000   -0.00232    0.32137
  7 Sn   -0.00000    0.00051    0.73851
  8 Sn   -0.00000    0.01132    0.35201
  9 O    -0.92005    0.06467    0.02198
 10 O     0.92005    0.06467    0.02198
 11 O    -0.00000    0.00850   -0.39509
 12 O    -0.00000    0.01509    0.04805
 13 Sn    0.00000   -0.14252    0.11150
 14 Sn    0.00000   -0.07808    0.06502
 15 O    -0.00384    0.02068   -0.03535
 16 O     0.00384    0.02068   -0.03535
 17 O    -0.00000    0.01670    0.12997
 18 O    -0.00000    0.11744   -0.05345
 19 Sn    0.00000   -0.04194   -0.01815
 20 Ir    0.00000   -1.61974    2.78679
 21 O     0.67142   -0.51388   -0.76498
 22 O    -0.67142   -0.51388   -0.76498
 23 O    -0.00000    0.11466   -0.00836
 24 O    -0.00000    0.00042    1.37415
 25 Sn    0.00000   -0.01700   -2.37239
 26 Sn    0.00000   -0.00208    1.41973
 27 O    -2.41039   -0.02115   -0.73528
 28 O     2.41039   -0.02115   -0.73528
 29 O    -0.00000    0.00237   -0.03862
 30 O    -0.00000    0.00432    0.37979
 31 Sn    0.00000   -0.02805    0.73371
 32 Sn    0.00000   -0.09550    0.14263
 33 O    -0.97979   -0.05947    0.02146
 34 O     0.97979   -0.05947    0.02146
 35 O     0.00000   -0.06677   -0.50465
 36 O     0.00000   -0.00915   -0.01854
 37 Sn   -0.00000    0.08362   -0.05630
 38 Sn   -0.00000    0.05394    0.02655
 39 O     0.01739    0.01514   -0.01531
 40 O    -0.01739    0.01514   -0.01531
 41 O     0.00000   -0.06160    0.04892
 42 O     0.00000   -0.03636   -0.01213
 43 Sn    0.00000   -0.06774    0.04279
 44 Sn   -0.00000    0.29343   -0.18668
 45 O    -0.22833   -0.25940    0.40522
 46 O     0.22833   -0.25940    0.40522
 47 O     0.00000   -0.06052   -0.03109
 48 O     0.00000   -0.00254    1.41387
 49 Sn   -0.00000    0.01120   -2.37761
 50 Sn    0.00000   -0.00774    1.46049
 51 O    -2.40990    0.02263   -0.73388
 52 O     2.40990    0.02263   -0.73388
 53 O    -0.00000    0.00395    0.01319
 54 O     0.00000   -0.00220    0.32471
 55 Sn   -0.00000    0.02867    0.75283
 56 Sn   -0.00000    0.07243    0.18161
 57 O    -0.98843   -0.02178    0.06098
 58 O     0.98843   -0.02178    0.06098
 59 O    -0.00000    0.03091   -0.43757
 60 O     0.00000   -0.02831   -0.06152
 61 Sn   -0.00000    0.10470    0.05322
 62 Sn   -0.00000    0.02420    0.10003
 63 O     0.00878   -0.04186   -0.03284
 64 O    -0.00878   -0.04186   -0.03284
 65 O     0.00000   -0.09127   -0.14378
 66 O     0.00000   -0.07061   -0.06200
 67 Sn   -0.00000    0.12535    0.03939
 68 Sn   -0.00000    0.52607    0.15332
 69 O    -0.01031   -0.11827    0.03219
 70 O     0.01031   -0.11827    0.03219
 71 O     0.00000   -0.07264    0.00340
 72 N    -0.00000    0.32628    0.94989
 73 N    -0.00000    0.06327    0.25106
 74 O    -0.00000    2.34278   -3.41509

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.706513   26.236685    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.780305   26.844480    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.023098   24.185550    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:09:33  -3.05   +inf  -456.667465    4      1      
iter:   2  11:11:22  -3.29  -2.90  -456.815105    4      1      
iter:   3  11:13:13  -3.93  -2.88  -456.709799    4      1      
iter:   4  11:15:06  -4.35  -3.39  -456.702020    3      1      
iter:   5  11:16:58  -4.28  -3.50  -456.688556    3      1      
iter:   6  11:18:50  -4.80  -3.99  -456.689446    3      1      
iter:   7  11:20:45  -4.66  -4.06  -456.683154    3      1      
iter:   8  11:22:37  -5.46  -4.01  -456.686384    3      1      
iter:   9  11:24:31  -5.45  -4.25  -456.685711    3      1      
iter:  10  11:26:24  -5.98  -4.41  -456.686855    2      1      
iter:  11  11:28:16  -6.37  -4.53  -456.686657    2      1      
iter:  12  11:30:05  -6.59  -4.65  -456.686413    2      1      
iter:  13  11:31:50  -6.72  -4.84  -456.686505    2      1      
iter:  14  11:33:34  -7.16  -5.04  -456.686724    2      1      
iter:  15  11:35:21  -7.37  -5.14  -456.686612    1      1      
iter:  16  11:37:05  -7.69  -5.41  -456.686631    2      1      

Converged after 16 iterations.

Dipole moment: (-61.891654, -51.640981, -0.444958) |e|*Ang

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

Kinetic:       +775.730407
Potential:     -739.759281
External:        +0.000000
XC:            -511.936352
Entropy (-ST):   -0.348393
Local:          +19.452791
--------------------------
Free energy:   -456.860827
Extrapolated:  -456.686631

Fermi level: -6.84570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15365    0.21245
  0   319     -7.15314    0.21241
  0   320     -6.84051    0.10823
  0   321     -6.72033    0.04934

  1   318     -7.17076    0.42786
  1   319     -7.15346    0.42487
  1   320     -6.75386    0.12679
  1   321     -6.71875    0.09749



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.40993
  1 Sn   -0.00000    0.00572   -2.40939
  2 Sn   -0.00000    0.00989    1.46921
  3 O    -2.38807   -0.00145   -0.71838
  4 O     2.38807   -0.00145   -0.71838
  5 O     0.00000   -0.00694   -0.00037
  6 O     0.00000   -0.00231    0.32078
  7 Sn   -0.00000    0.00037    0.73973
  8 Sn   -0.00000    0.01126    0.35180
  9 O    -0.92019    0.06503    0.02175
 10 O     0.92019    0.06503    0.02175
 11 O    -0.00000    0.00867   -0.39607
 12 O    -0.00000    0.01534    0.05055
 13 Sn    0.00000   -0.14811    0.11465
 14 Sn    0.00000   -0.07911    0.06807
 15 O    -0.00355    0.02125   -0.03650
 16 O     0.00355    0.02125   -0.03650
 17 O    -0.00000    0.01653    0.13876
 18 O    -0.00000    0.11920   -0.05482
 19 Sn    0.00000   -0.04133   -0.01973
 20 Ir    0.00000   -1.67930    2.86444
 21 O     0.68745   -0.52148   -0.77869
 22 O    -0.68745   -0.52148   -0.77869
 23 O    -0.00000    0.11661   -0.00752
 24 O    -0.00000    0.00042    1.37376
 25 Sn    0.00000   -0.01699   -2.37170
 26 Sn    0.00000   -0.00207    1.42053
 27 O    -2.41052   -0.02115   -0.73548
 28 O     2.41052   -0.02115   -0.73548
 29 O    -0.00000    0.00230   -0.03916
 30 O    -0.00000    0.00423    0.37920
 31 Sn    0.00000   -0.02803    0.73476
 32 Sn    0.00000   -0.09512    0.14414
 33 O    -0.97996   -0.05974    0.02128
 34 O     0.97996   -0.05974    0.02128
 35 O     0.00000   -0.06700   -0.50559
 36 O     0.00000   -0.00956   -0.01974
 37 Sn   -0.00000    0.08801   -0.05513
 38 Sn   -0.00000    0.05508    0.02874
 39 O     0.01804    0.01490   -0.01602
 40 O    -0.01804    0.01490   -0.01602
 41 O     0.00000   -0.06259    0.04688
 42 O     0.00000   -0.03646   -0.01291
 43 Sn    0.00000   -0.06899    0.04136
 44 Sn   -0.00000    0.29462   -0.18392
 45 O    -0.22774   -0.25964    0.41095
 46 O     0.22774   -0.25964    0.41095
 47 O     0.00000   -0.06095   -0.03017
 48 O     0.00000   -0.00254    1.41348
 49 Sn   -0.00000    0.01121   -2.37687
 50 Sn    0.00000   -0.00774    1.46131
 51 O    -2.41002    0.02263   -0.73409
 52 O     2.41002    0.02263   -0.73409
 53 O    -0.00000    0.00400    0.01265
 54 O     0.00000   -0.00212    0.32406
 55 Sn   -0.00000    0.02879    0.75402
 56 Sn   -0.00000    0.07213    0.18347
 57 O    -0.98831   -0.02186    0.06059
 58 O     0.98831   -0.02186    0.06059
 59 O    -0.00000    0.03095   -0.43872
 60 O     0.00000   -0.02805   -0.06345
 61 Sn   -0.00000    0.10599    0.05593
 62 Sn   -0.00000    0.02411    0.10304
 63 O     0.00863   -0.04226   -0.03356
 64 O    -0.00863   -0.04226   -0.03356
 65 O     0.00000   -0.09255   -0.14831
 66 O     0.00000   -0.07198   -0.06320
 67 Sn   -0.00000    0.12636    0.03809
 68 Sn   -0.00000    0.53585    0.15858
 69 O    -0.00930   -0.11927    0.03195
 70 O     0.00930   -0.11927    0.03195
 71 O     0.00000   -0.07438    0.00477
 72 N    -0.00000    0.23935    0.96514
 73 N    -0.00000    0.14864    0.16095
 74 O    -0.00000    2.41924   -3.47363

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                    Sn            
          OSn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     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    1.703983   26.227413    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.786669   26.848721    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.010485   24.189512    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:49:35  -3.07   +inf  -456.612688    3      1      
iter:   2  11:51:28  -3.37  -2.96  -456.737576    4      1      
iter:   3  11:53:17  -4.03  -2.95  -456.652182    4      1      
iter:   4  11:55:10  -4.47  -3.46  -456.647044    3      1      
iter:   5  11:57:02  -4.38  -3.55  -456.636045    3      1      
iter:   6  11:58:55  -4.79  -4.01  -456.635181    2      1      
iter:   7  12:00:48  -4.87  -4.16  -456.632670    2      1      
iter:   8  12:02:38  -5.37  -4.21  -456.635054    3      1      
iter:   9  12:04:31  -5.67  -4.32  -456.633741    2      1      
iter:  10  12:06:23  -6.22  -4.53  -456.634202    2      1      
iter:  11  12:08:08  -6.48  -4.59  -456.633751    2      1      
iter:  12  12:09:54  -6.82  -4.80  -456.633660    2      1      
iter:  13  12:11:38  -7.15  -4.91  -456.633737    2      1      
iter:  14  12:13:23  -7.32  -5.08  -456.633854    2      1      
iter:  15  12:15:09  -7.44  -5.34  -456.633819    2      1      

Converged after 15 iterations.

Dipole moment: (-61.891346, -51.619487, -0.445317) |e|*Ang

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

Kinetic:       +775.485276
Potential:     -739.522169
External:        +0.000000
XC:            -511.875328
Entropy (-ST):   -0.349406
Local:          +19.453106
--------------------------
Free energy:   -456.808522
Extrapolated:  -456.633819

Fermi level: -6.84626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15398    0.21243
  0   319     -7.15346    0.21238
  0   320     -6.84052    0.10792
  0   321     -6.72163    0.04963

  1   318     -7.17107    0.42783
  1   319     -7.15378    0.42483
  1   320     -6.75186    0.12449
  1   321     -6.72192    0.09949



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.40944
  1 Sn   -0.00000    0.00571   -2.40896
  2 Sn   -0.00000    0.00989    1.46970
  3 O    -2.38782   -0.00144   -0.71872
  4 O     2.38782   -0.00144   -0.71872
  5 O     0.00000   -0.00693   -0.00116
  6 O     0.00000   -0.00229    0.31981
  7 Sn   -0.00000    0.00026    0.74105
  8 Sn   -0.00000    0.01121    0.35184
  9 O    -0.92045    0.06540    0.02127
 10 O     0.92045    0.06540    0.02127
 11 O    -0.00000    0.00882   -0.39738
 12 O    -0.00000    0.01562    0.05285
 13 Sn    0.00000   -0.15334    0.11758
 14 Sn    0.00000   -0.07999    0.07086
 15 O    -0.00333    0.02176   -0.03768
 16 O     0.00333    0.02176   -0.03768
 17 O    -0.00000    0.01619    0.14748
 18 O    -0.00000    0.12065   -0.05625
 19 Sn    0.00000   -0.04103   -0.02058
 20 Ir    0.00000   -1.73448    2.94180
 21 O     0.70157   -0.52790   -0.78952
 22 O    -0.70157   -0.52790   -0.78952
 23 O    -0.00000    0.11827   -0.00551
 24 O    -0.00000    0.00042    1.37326
 25 Sn    0.00000   -0.01697   -2.37129
 26 Sn    0.00000   -0.00207    1.42104
 27 O    -2.41027   -0.02115   -0.73582
 28 O     2.41027   -0.02115   -0.73582
 29 O    -0.00000    0.00224   -0.03999
 30 O    -0.00000    0.00414    0.37822
 31 Sn    0.00000   -0.02801    0.73597
 32 Sn    0.00000   -0.09477    0.14579
 33 O    -0.98024   -0.06003    0.02084
 34 O     0.98024   -0.06003    0.02084
 35 O     0.00000   -0.06723   -0.50684
 36 O     0.00000   -0.00994   -0.02112
 37 Sn   -0.00000    0.09214   -0.05391
 38 Sn   -0.00000    0.05611    0.03082
 39 O     0.01864    0.01467   -0.01681
 40 O    -0.01864    0.01467   -0.01681
 41 O     0.00000   -0.06356    0.04473
 42 O     0.00000   -0.03652   -0.01361
 43 Sn    0.00000   -0.06966    0.04077
 44 Sn   -0.00000    0.29491   -0.17999
 45 O    -0.22671   -0.25929    0.41670
 46 O     0.22671   -0.25929    0.41670
 47 O     0.00000   -0.06116   -0.02858
 48 O     0.00000   -0.00255    1.41299
 49 Sn   -0.00000    0.01120   -2.37642
 50 Sn    0.00000   -0.00775    1.46185
 51 O    -2.40977    0.02262   -0.73444
 52 O     2.40977    0.02262   -0.73444
 53 O    -0.00000    0.00405    0.01181
 54 O     0.00000   -0.00204    0.32302
 55 Sn   -0.00000    0.02889    0.75534
 56 Sn   -0.00000    0.07185    0.18541
 57 O    -0.98830   -0.02193    0.05994
 58 O     0.98830   -0.02193    0.05994
 59 O    -0.00000    0.03100   -0.44016
 60 O     0.00000   -0.02780   -0.06547
 61 Sn   -0.00000    0.10707    0.05842
 62 Sn   -0.00000    0.02398    0.10574
 63 O     0.00840   -0.04261   -0.03439
 64 O    -0.00840   -0.04261   -0.03439
 65 O     0.00000   -0.09353   -0.15243
 66 O     0.00000   -0.07310   -0.06423
 67 Sn   -0.00000    0.12706    0.03739
 68 Sn   -0.00000    0.54488    0.16471
 69 O    -0.00827   -0.12002    0.03205
 70 O     0.00827   -0.12002    0.03205
 71 O     0.00000   -0.07605    0.00678
 72 N    -0.00000    0.24975    0.98796
 73 N    -0.00000    0.12070    0.15913
 74 O    -0.00000    2.38140   -3.55758

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                    Sn            
          OSn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.701673   26.218376    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.793471   26.853371    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.996244   24.193115    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:24:51  -3.04   +inf  -456.557283    4      1      
iter:   2  12:26:46  -3.34  -2.94  -456.687086    4      1      
iter:   3  12:28:40  -3.99  -2.93  -456.597146    4      1      
iter:   4  12:30:38  -4.43  -3.43  -456.591569    3      1      
iter:   5  12:32:34  -4.35  -3.53  -456.580059    3      1      
iter:   6  12:34:28  -4.73  -3.97  -456.579135    2      1      
iter:   7  12:36:25  -4.82  -4.13  -456.576165    2      1      
iter:   8  12:38:22  -5.36  -4.18  -456.579313    3      1      
iter:   9  12:40:15  -5.64  -4.25  -456.577403    2      1      
iter:  10  12:42:09  -6.18  -4.50  -456.577856    2      1      
iter:  11  12:44:02  -6.45  -4.56  -456.577411    2      1      
iter:  12  12:45:47  -6.78  -4.74  -456.577340    2      1      
iter:  13  12:47:34  -7.07  -4.88  -456.577468    2      1      
iter:  14  12:49:18  -7.35  -5.05  -456.577589    2      1      
iter:  15  12:51:03  -7.32  -5.27  -456.577509    2      1      
iter:  16  12:52:48  -7.87  -5.41  -456.577544    2      1      

Converged after 16 iterations.

Dipole moment: (-61.891000, -51.602119, -0.445412) |e|*Ang

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

Kinetic:       +775.242291
Potential:     -739.287876
External:        +0.000000
XC:            -511.809527
Entropy (-ST):   -0.350395
Local:          +19.452765
--------------------------
Free energy:   -456.752742
Extrapolated:  -456.577544

Fermi level: -6.84649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15412    0.21242
  0   319     -7.15361    0.21238
  0   320     -6.84026    0.10765
  0   321     -6.72458    0.05069

  1   318     -7.17120    0.42781
  1   319     -7.15394    0.42481
  1   320     -6.74939    0.12208
  1   321     -6.72487    0.10160



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.40925
  1 Sn   -0.00000    0.00569   -2.40819
  2 Sn   -0.00000    0.00988    1.47058
  3 O    -2.38793   -0.00143   -0.71916
  4 O     2.38793   -0.00143   -0.71916
  5 O     0.00000   -0.00691   -0.00187
  6 O     0.00000   -0.00228    0.31897
  7 Sn   -0.00000    0.00013    0.74233
  8 Sn   -0.00000    0.01116    0.35152
  9 O    -0.92067    0.06577    0.02092
 10 O     0.92067    0.06577    0.02092
 11 O    -0.00000    0.00899   -0.39849
 12 O    -0.00000    0.01584    0.05544
 13 Sn    0.00000   -0.15904    0.12069
 14 Sn    0.00000   -0.08095    0.07392
 15 O    -0.00306    0.02235   -0.03890
 16 O     0.00306    0.02235   -0.03890
 17 O    -0.00000    0.01648    0.15628
 18 O    -0.00000    0.12237   -0.05766
 19 Sn    0.00000   -0.04040   -0.02237
 20 Ir    0.00000   -1.79499    3.00903
 21 O     0.71851   -0.53581   -0.80308
 22 O    -0.71851   -0.53581   -0.80308
 23 O    -0.00000    0.12024   -0.00457
 24 O    -0.00000    0.00042    1.37306
 25 Sn    0.00000   -0.01695   -2.37053
 26 Sn    0.00000   -0.00206    1.42194
 27 O    -2.41038   -0.02116   -0.73625
 28 O     2.41038   -0.02116   -0.73625
 29 O    -0.00000    0.00217   -0.04075
 30 O    -0.00000    0.00404    0.37737
 31 Sn    0.00000   -0.02798    0.73711
 32 Sn    0.00000   -0.09438    0.14727
 33 O    -0.98050   -0.06032    0.02055
 34 O     0.98050   -0.06032    0.02055
 35 O     0.00000   -0.06746   -0.50792
 36 O     0.00000   -0.01035   -0.02240
 37 Sn   -0.00000    0.09664   -0.05267
 38 Sn   -0.00000    0.05726    0.03309
 39 O     0.01928    0.01439   -0.01758
 40 O    -0.01928    0.01439   -0.01758
 41 O     0.00000   -0.06448    0.04261
 42 O     0.00000   -0.03657   -0.01434
 43 Sn    0.00000   -0.07068    0.03921
 44 Sn   -0.00000    0.29573   -0.17732
 45 O    -0.22547   -0.25891    0.42255
 46 O     0.22547   -0.25891    0.42255
 47 O     0.00000   -0.06152   -0.02760
 48 O     0.00000   -0.00254    1.41278
 49 Sn   -0.00000    0.01120   -2.37562
 50 Sn    0.00000   -0.00775    1.46278
 51 O    -2.40989    0.02262   -0.73488
 52 O     2.40989    0.02262   -0.73488
 53 O    -0.00000    0.00410    0.01105
 54 O     0.00000   -0.00196    0.32212
 55 Sn   -0.00000    0.02900    0.75660
 56 Sn   -0.00000    0.07153    0.18723
 57 O    -0.98824   -0.02201    0.05942
 58 O     0.98824   -0.02201    0.05942
 59 O    -0.00000    0.03106   -0.44142
 60 O     0.00000   -0.02752   -0.06745
 61 Sn   -0.00000    0.10832    0.06118
 62 Sn   -0.00000    0.02381    0.10871
 63 O     0.00820   -0.04299   -0.03516
 64 O    -0.00820   -0.04299   -0.03516
 65 O     0.00000   -0.09479   -0.15696
 66 O     0.00000   -0.07448   -0.06533
 67 Sn   -0.00000    0.12785    0.03588
 68 Sn   -0.00000    0.55478    0.17002
 69 O    -0.00716   -0.12097    0.03170
 70 O     0.00716   -0.12097    0.03170
 71 O     0.00000   -0.07789    0.00820
 72 N    -0.00000    0.24409    1.01806
 73 N    -0.00000    0.10522    0.15420
 74 O    -0.00000    2.53389   -3.61852

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                    Sn            
          OSn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.699392   26.209442    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.800279   26.857826    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.983044   24.197716    ( 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  13:04:43  -3.06   +inf  -456.499196    4      1      
iter:   2  13:06:36  -3.30  -2.90  -456.643001    4      1      
iter:   3  13:08:27  -3.96  -2.89  -456.540403    4      1      
iter:   4  13:10:17  -4.38  -3.39  -456.533320    3      1      
iter:   5  13:12:10  -4.30  -3.50  -456.520658    3      1      
iter:   6  13:14:00  -4.68  -3.95  -456.520447    3      1      
iter:   7  13:15:51  -4.72  -4.08  -456.515552    3      1      
iter:   8  13:17:43  -5.46  -4.08  -456.519445    3      1      
iter:   9  13:19:33  -5.59  -4.23  -456.517715    3      1      
iter:  10  13:21:25  -6.08  -4.49  -456.518353    2      1      
iter:  11  13:23:17  -6.40  -4.54  -456.518008    2      1      
iter:  12  13:25:09  -6.67  -4.69  -456.517809    2      1      
iter:  13  13:26:59  -6.91  -4.83  -456.517928    2      1      
iter:  14  13:28:44  -7.22  -5.02  -456.518141    2      1      
iter:  15  13:30:29  -7.30  -5.18  -456.518043    2      1      
iter:  16  13:32:15  -7.86  -5.34  -456.518058    1      1      

Converged after 16 iterations.

Dipole moment: (-61.890632, -51.585421, -0.445744) |e|*Ang

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

Kinetic:       +774.968565
Potential:     -739.028989
External:        +0.000000
XC:            -511.736783
Entropy (-ST):   -0.351474
Local:          +19.454886
--------------------------
Free energy:   -456.693795
Extrapolated:  -456.518058

Fermi level: -6.84692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15438    0.21241
  0   319     -7.15387    0.21236
  0   320     -6.84007    0.10730
  0   321     -6.72760    0.05171

  1   318     -7.17145    0.42778
  1   319     -7.15420    0.42478
  1   320     -6.74724    0.11980
  1   321     -6.72788    0.10364



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.40890
  1 Sn   -0.00000    0.00567   -2.40710
  2 Sn   -0.00000    0.00988    1.47141
  3 O    -2.38808   -0.00142   -0.71931
  4 O     2.38808   -0.00142   -0.71931
  5 O     0.00000   -0.00691   -0.00262
  6 O     0.00000   -0.00227    0.31788
  7 Sn    0.00000    0.00002    0.74400
  8 Sn   -0.00000    0.01112    0.35184
  9 O    -0.92094    0.06615    0.02055
 10 O     0.92094    0.06615    0.02055
 11 O    -0.00000    0.00913   -0.39984
 12 O    -0.00000    0.01610    0.05785
 13 Sn    0.00000   -0.16425    0.12373
 14 Sn    0.00000   -0.08168    0.07677
 15 O    -0.00290    0.02284   -0.03996
 16 O     0.00290    0.02284   -0.03996
 17 O    -0.00000    0.01664    0.16600
 18 O    -0.00000    0.12367   -0.05884
 19 Sn    0.00000   -0.04001   -0.02421
 20 Ir    0.00000   -1.85287    3.07540
 21 O     0.73203   -0.54107   -0.81349
 22 O    -0.73203   -0.54107   -0.81349
 23 O    -0.00000    0.12178   -0.00330
 24 O    -0.00000    0.00042    1.37270
 25 Sn    0.00000   -0.01693   -2.36944
 26 Sn    0.00000   -0.00205    1.42279
 27 O    -2.41053   -0.02116   -0.73640
 28 O     2.41053   -0.02116   -0.73640
 29 O    -0.00000    0.00211   -0.04155
 30 O    -0.00000    0.00395    0.37626
 31 Sn    0.00000   -0.02795    0.73867
 32 Sn    0.00000   -0.09402    0.14918
 33 O    -0.98079   -0.06062    0.02021
 34 O     0.98079   -0.06062    0.02021
 35 O     0.00000   -0.06768   -0.50922
 36 O     0.00000   -0.01070   -0.02381
 37 Sn   -0.00000    0.10075   -0.05100
 38 Sn   -0.00000    0.05817    0.03532
 39 O     0.01980    0.01413   -0.01831
 40 O    -0.01980    0.01413   -0.01831
 41 O     0.00000   -0.06535    0.04038
 42 O     0.00000   -0.03656   -0.01481
 43 Sn    0.00000   -0.07109    0.03741
 44 Sn   -0.00000    0.29553   -0.17497
 45 O    -0.22366   -0.25794    0.42787
 46 O     0.22366   -0.25794    0.42787
 47 O     0.00000   -0.06153   -0.02645
 48 O     0.00000   -0.00254    1.41242
 49 Sn   -0.00000    0.01120   -2.37447
 50 Sn    0.00000   -0.00775    1.46365
 51 O    -2.41004    0.02261   -0.73504
 52 O     2.41004    0.02261   -0.73504
 53 O    -0.00000    0.00416    0.01025
 54 O     0.00000   -0.00188    0.32095
 55 Sn   -0.00000    0.02907    0.75829
 56 Sn   -0.00000    0.07123    0.18939
 57 O    -0.98823   -0.02207    0.05887
 58 O     0.98823   -0.02207    0.05887
 59 O    -0.00000    0.03113   -0.44289
 60 O     0.00000   -0.02726   -0.06941
 61 Sn   -0.00000    0.10922    0.06380
 62 Sn   -0.00000    0.02363    0.11139
 63 O     0.00790   -0.04327   -0.03589
 64 O    -0.00790   -0.04327   -0.03589
 65 O     0.00000   -0.09568   -0.16092
 66 O     0.00000   -0.07554   -0.06594
 67 Sn   -0.00000    0.12824    0.03420
 68 Sn   -0.00000    0.56348    0.17528
 69 O    -0.00589   -0.12153    0.03137
 70 O     0.00589   -0.12153    0.03137
 71 O     0.00000   -0.07961    0.00969
 72 N    -0.00000    0.22049    1.03261
 73 N    -0.00000    0.15543    0.18583
 74 O    -0.00000    2.59865   -3.69390

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                    Sn            
          OSn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.697106   26.200410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.808138   26.863068    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.969873   24.202859    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:44:45  -3.02   +inf  -456.437733    4      1      
iter:   2  13:46:37  -3.27  -2.89  -456.586109    4      1      
iter:   3  13:48:29  -3.92  -2.87  -456.478990    4      1      
iter:   4  13:50:20  -4.34  -3.38  -456.471587    3      1      
iter:   5  13:52:13  -4.27  -3.48  -456.458660    3      1      
iter:   6  13:54:06  -4.62  -3.93  -456.458392    3      1      
iter:   7  13:55:55  -4.68  -4.07  -456.452899    3      1      
iter:   8  13:57:47  -5.42  -4.04  -456.456895    3      1      
iter:   9  13:59:38  -5.54  -4.23  -456.455343    2      1      
iter:  10  14:01:30  -5.99  -4.48  -456.456157    2      1      
iter:  11  14:03:22  -6.36  -4.53  -456.455835    2      1      
iter:  12  14:05:09  -6.61  -4.68  -456.455569    2      1      
iter:  13  14:06:54  -6.84  -4.82  -456.455699    2      1      
iter:  14  14:08:39  -7.19  -5.02  -456.455968    2      1      
iter:  15  14:10:24  -7.29  -5.17  -456.455824    2      1      
iter:  16  14:12:09  -7.83  -5.34  -456.455853    2      1      

Converged after 16 iterations.

Dipole moment: (-61.890248, -51.564722, -0.445836) |e|*Ang

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

Kinetic:       +774.695927
Potential:     -738.770436
External:        +0.000000
XC:            -511.663691
Entropy (-ST):   -0.352566
Local:          +19.458630
--------------------------
Free energy:   -456.632136
Extrapolated:  -456.455853

Fermi level: -6.84718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15447    0.21239
  0   319     -7.15395    0.21234
  0   320     -6.83968    0.10695
  0   321     -6.73043    0.05274

  1   318     -7.17152    0.42775
  1   319     -7.15429    0.42475
  1   320     -6.74485    0.11750
  1   321     -6.73070    0.10569



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.40856
  1 Sn   -0.00000    0.00565   -2.40636
  2 Sn   -0.00000    0.00987    1.47226
  3 O    -2.38815   -0.00141   -0.71956
  4 O     2.38815   -0.00141   -0.71956
  5 O     0.00000   -0.00690   -0.00327
  6 O     0.00000   -0.00226    0.31698
  7 Sn    0.00000   -0.00007    0.74544
  8 Sn   -0.00000    0.01108    0.35191
  9 O    -0.92116    0.06651    0.02022
 10 O     0.92116    0.06651    0.02022
 11 O    -0.00000    0.00924   -0.40107
 12 O    -0.00000    0.01631    0.06020
 13 Sn    0.00000   -0.16941    0.12680
 14 Sn    0.00000   -0.08230    0.07962
 15 O    -0.00274    0.02331   -0.04105
 16 O     0.00274    0.02331   -0.04105
 17 O    -0.00000    0.01706    0.17492
 18 O    -0.00000    0.12481   -0.06010
 19 Sn    0.00000   -0.03936   -0.02580
 20 Ir    0.00000   -1.91089    3.13897
 21 O     0.74454   -0.54522   -0.82229
 22 O    -0.74454   -0.54522   -0.82229
 23 O    -0.00000    0.12318   -0.00195
 24 O    -0.00000    0.00042    1.37235
 25 Sn    0.00000   -0.01692   -2.36871
 26 Sn    0.00000   -0.00204    1.42366
 27 O    -2.41060   -0.02117   -0.73665
 28 O     2.41060   -0.02117   -0.73665
 29 O    -0.00000    0.00205   -0.04225
 30 O    -0.00000    0.00386    0.37535
 31 Sn    0.00000   -0.02792    0.74002
 32 Sn    0.00000   -0.09367    0.15092
 33 O    -0.98104   -0.06092    0.01990
 34 O     0.98104   -0.06092    0.01990
 35 O     0.00000   -0.06786   -0.51041
 36 O     0.00000   -0.01104   -0.02523
 37 Sn   -0.00000    0.10485   -0.04903
 38 Sn   -0.00000    0.05900    0.03759
 39 O     0.02028    0.01388   -0.01911
 40 O    -0.02028    0.01388   -0.01911
 41 O     0.00000   -0.06601    0.03785
 42 O     0.00000   -0.03646   -0.01555
 43 Sn    0.00000   -0.07147    0.03583
 44 Sn   -0.00000    0.29475   -0.17216
 45 O    -0.22140   -0.25669    0.43321
 46 O     0.22140   -0.25669    0.43321
 47 O     0.00000   -0.06148   -0.02516
 48 O     0.00000   -0.00255    1.41208
 49 Sn   -0.00000    0.01121   -2.37370
 50 Sn    0.00000   -0.00776    1.46453
 51 O    -2.41011    0.02261   -0.73529
 52 O     2.41011    0.02261   -0.73529
 53 O    -0.00000    0.00421    0.00956
 54 O     0.00000   -0.00179    0.32000
 55 Sn   -0.00000    0.02914    0.75975
 56 Sn   -0.00000    0.07093    0.19135
 57 O    -0.98818   -0.02213    0.05837
 58 O     0.98818   -0.02213    0.05837
 59 O    -0.00000    0.03120   -0.44422
 60 O     0.00000   -0.02698   -0.07130
 61 Sn   -0.00000    0.11001    0.06650
 62 Sn   -0.00000    0.02340    0.11396
 63 O     0.00762   -0.04349   -0.03665
 64 O    -0.00762   -0.04349   -0.03665
 65 O     0.00000   -0.09654   -0.16498
 66 O     0.00000   -0.07653   -0.06670
 67 Sn   -0.00000    0.12835    0.03276
 68 Sn   -0.00000    0.57181    0.18103
 69 O    -0.00462   -0.12200    0.03108
 70 O     0.00462   -0.12200    0.03108
 71 O     0.00000   -0.08121    0.01133
 72 N    -0.00000    0.23725    1.11424
 73 N    -0.00000    0.19343    0.17711
 74 O    -0.00000    2.68466   -3.74822

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                    Sn            
          OSn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.695518   26.192025    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.817008   26.868343    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.957029   24.209013    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:24:45  -3.03   +inf  -456.372812    4      1      
iter:   2  14:26:41  -3.26  -2.88  -456.524545    4      1      
iter:   3  14:28:39  -3.91  -2.86  -456.413676    4      1      
iter:   4  14:30:33  -4.34  -3.37  -456.406156    3      1      
iter:   5  14:32:30  -4.27  -3.47  -456.393180    3      1      
iter:   6  14:34:27  -4.56  -3.91  -456.392774    3      1      
iter:   7  14:36:22  -4.68  -4.05  -456.386878    3      1      
iter:   8  14:38:19  -5.44  -4.02  -456.391082    3      1      
iter:   9  14:40:17  -5.55  -4.23  -456.389567    2      1      
iter:  10  14:42:14  -5.93  -4.47  -456.390456    2      1      
iter:  11  14:44:11  -6.31  -4.52  -456.390081    2      1      
iter:  12  14:45:57  -6.56  -4.68  -456.389751    2      1      
iter:  13  14:47:42  -6.79  -4.78  -456.389902    2      1      
iter:  14  14:49:27  -7.11  -5.00  -456.390210    2      1      
iter:  15  14:51:12  -7.31  -5.15  -456.390046    2      1      
iter:  16  14:52:57  -7.78  -5.31  -456.390100    2      1      

Converged after 16 iterations.

Dipole moment: (-61.889841, -51.539856, -0.446255) |e|*Ang

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

Kinetic:       +774.462791
Potential:     -738.540581
External:        +0.000000
XC:            -511.596156
Entropy (-ST):   -0.353739
Local:          +19.460716
--------------------------
Free energy:   -456.566969
Extrapolated:  -456.390100

Fermi level: -6.84771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15488    0.21238
  0   319     -7.15436    0.21233
  0   320     -6.83951    0.10656
  0   321     -6.73339    0.05372

  1   318     -7.17191    0.42773
  1   319     -7.15471    0.42473
  1   320     -6.74286    0.11534
  1   321     -6.73365    0.10765



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.40827
  1 Sn   -0.00000    0.00564   -2.40571
  2 Sn   -0.00000    0.00987    1.47302
  3 O    -2.38812   -0.00140   -0.71996
  4 O     2.38812   -0.00140   -0.71996
  5 O     0.00000   -0.00690   -0.00409
  6 O     0.00000   -0.00225    0.31596
  7 Sn    0.00000   -0.00016    0.74687
  8 Sn   -0.00000    0.01105    0.35206
  9 O    -0.92140    0.06685    0.01978
 10 O     0.92140    0.06685    0.01978
 11 O    -0.00000    0.00932   -0.40238
 12 O    -0.00000    0.01647    0.06231
 13 Sn    0.00000   -0.17423    0.12983
 14 Sn    0.00000   -0.08272    0.08242
 15 O    -0.00265    0.02371   -0.04211
 16 O     0.00265    0.02371   -0.04211
 17 O    -0.00000    0.01789    0.18320
 18 O    -0.00000    0.12566   -0.06129
 19 Sn    0.00000   -0.03855   -0.02688
 20 Ir    0.00000   -1.96949    3.20389
 21 O     0.75484   -0.54704   -0.82795
 22 O    -0.75484   -0.54704   -0.82795
 23 O    -0.00000    0.12435   -0.00027
 24 O    -0.00000    0.00042    1.37206
 25 Sn    0.00000   -0.01690   -2.36806
 26 Sn    0.00000   -0.00203    1.42444
 27 O    -2.41058   -0.02117   -0.73705
 28 O     2.41058   -0.02117   -0.73705
 29 O    -0.00000    0.00199   -0.04311
 30 O    -0.00000    0.00377    0.37431
 31 Sn    0.00000   -0.02788    0.74139
 32 Sn    0.00000   -0.09335    0.15271
 33 O    -0.98130   -0.06122    0.01948
 34 O     0.98130   -0.06122    0.01948
 35 O     0.00000   -0.06802   -0.51171
 36 O     0.00000   -0.01134   -0.02681
 37 Sn   -0.00000    0.10872   -0.04673
 38 Sn   -0.00000    0.05971    0.03994
 39 O     0.02063    0.01363   -0.01999
 40 O    -0.02063    0.01363   -0.01999
 41 O     0.00000   -0.06639    0.03503
 42 O     0.00000   -0.03628   -0.01629
 43 Sn    0.00000   -0.07160    0.03473
 44 Sn   -0.00000    0.29325   -0.16863
 45 O    -0.21838   -0.25501    0.43908
 46 O     0.21838   -0.25501    0.43908
 47 O     0.00000   -0.06133   -0.02368
 48 O     0.00000   -0.00255    1.41179
 49 Sn   -0.00000    0.01120   -2.37301
 50 Sn    0.00000   -0.00776    1.46533
 51 O    -2.41009    0.02261   -0.73570
 52 O     2.41009    0.02261   -0.73570
 53 O    -0.00000    0.00426    0.00869
 54 O     0.00000   -0.00171    0.31893
 55 Sn   -0.00000    0.02918    0.76118
 56 Sn   -0.00000    0.07064    0.19331
 57 O    -0.98815   -0.02217    0.05775
 58 O     0.98815   -0.02217    0.05775
 59 O    -0.00000    0.03127   -0.44562
 60 O     0.00000   -0.02670   -0.07322
 61 Sn   -0.00000    0.11056    0.06928
 62 Sn   -0.00000    0.02312    0.11639
 63 O     0.00731   -0.04363   -0.03742
 64 O    -0.00731   -0.04363   -0.03742
 65 O     0.00000   -0.09728   -0.16890
 66 O     0.00000   -0.07734   -0.06732
 67 Sn   -0.00000    0.12806    0.03151
 68 Sn   -0.00000    0.57925    0.18751
 69 O    -0.00327   -0.12231    0.03090
 70 O     0.00327   -0.12231    0.03090
 71 O     0.00000   -0.08262    0.01311
 72 N    -0.00000    0.27782    1.09805
 73 N    -0.00000    0.11481    0.17613
 74 O    -0.00000    2.66488   -3.78514

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.694183   26.183765    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.825319   26.873197    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.943965   24.215178    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:40  -3.05   +inf  -456.309324    4      1      
iter:   2  15:06:36  -3.21  -2.84  -456.479740    5      1      
iter:   3  15:08:31  -3.87  -2.81  -456.350237    4      1      
iter:   4  15:10:24  -4.28  -3.33  -456.340824    3      1      
iter:   5  15:12:21  -4.24  -3.44  -456.326978    3      1      
iter:   6  15:14:17  -4.52  -3.87  -456.327076    3      1      
iter:   7  15:16:14  -4.55  -4.00  -456.318759    3      1      
iter:   8  15:18:11  -5.46  -3.90  -456.323254    3      1      
iter:   9  15:20:06  -5.48  -4.20  -456.322199    2      1      
iter:  10  15:22:03  -5.73  -4.34  -456.323746    2      1      
iter:  11  15:24:00  -6.29  -4.50  -456.323581    2      1      
iter:  12  15:25:44  -6.58  -4.59  -456.323238    2      1      
iter:  13  15:27:29  -6.67  -4.81  -456.323479    2      1      
iter:  14  15:29:15  -7.24  -4.95  -456.323453    2      1      
iter:  15  15:30:58  -7.22  -5.03  -456.323508    2      1      
iter:  16  15:32:44  -7.73  -5.28  -456.323398    2      1      

Converged after 16 iterations.

Dipole moment: (-61.889411, -51.523977, -0.446231) |e|*Ang

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

Kinetic:       +774.174230
Potential:     -738.266619
External:        +0.000000
XC:            -511.513249
Entropy (-ST):   -0.355147
Local:          +19.459813
--------------------------
Free energy:   -456.500972
Extrapolated:  -456.323398

Fermi level: -6.84801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15473    0.21234
  0   319     -7.15421    0.21229
  0   320     -6.83904    0.10613
  0   321     -6.73614    0.05472

  1   318     -7.17176    0.42765
  1   319     -7.15456    0.42464
  1   320     -6.74077    0.11331
  1   321     -6.73640    0.10966



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.40776
  1 Sn   -0.00000    0.00562   -2.40483
  2 Sn   -0.00000    0.00987    1.47398
  3 O    -2.38856   -0.00139   -0.71997
  4 O     2.38856   -0.00139   -0.71997
  5 O     0.00000   -0.00690   -0.00434
  6 O     0.00000   -0.00224    0.31528
  7 Sn    0.00000   -0.00023    0.74832
  8 Sn   -0.00000    0.01102    0.35221
  9 O    -0.92156    0.06718    0.01961
 10 O     0.92156    0.06718    0.01961
 11 O    -0.00000    0.00939   -0.40345
 12 O    -0.00000    0.01659    0.06458
 13 Sn    0.00000   -0.17904    0.13277
 14 Sn    0.00000   -0.08306    0.08513
 15 O    -0.00256    0.02409   -0.04301
 16 O     0.00256    0.02409   -0.04301
 17 O    -0.00000    0.01917    0.19104
 18 O    -0.00000    0.12647   -0.06236
 19 Sn    0.00000   -0.03769   -0.02894
 20 Ir    0.00000   -2.02698    3.25303
 21 O     0.76506   -0.54903   -0.83467
 22 O    -0.76506   -0.54903   -0.83467
 23 O    -0.00000    0.12540    0.00035
 24 O    -0.00000    0.00043    1.37156
 25 Sn    0.00000   -0.01689   -2.36719
 26 Sn    0.00000   -0.00203    1.42544
 27 O    -2.41101   -0.02118   -0.73705
 28 O     2.41101   -0.02118   -0.73705
 29 O    -0.00000    0.00193   -0.04342
 30 O    -0.00000    0.00368    0.37361
 31 Sn    0.00000   -0.02784    0.74279
 32 Sn    0.00000   -0.09301    0.15450
 33 O    -0.98148   -0.06150    0.01933
 34 O     0.98148   -0.06150    0.01933
 35 O     0.00000   -0.06817   -0.51277
 36 O     0.00000   -0.01162   -0.02817
 37 Sn   -0.00000    0.11266   -0.04435
 38 Sn   -0.00000    0.06034    0.04224
 39 O     0.02095    0.01339   -0.02073
 40 O    -0.02095    0.01339   -0.02073
 41 O     0.00000   -0.06675    0.03233
 42 O     0.00000   -0.03610   -0.01700
 43 Sn    0.00000   -0.07167    0.03235
 44 Sn   -0.00000    0.29167   -0.16693
 45 O    -0.21523   -0.25316    0.44351
 46 O     0.21523   -0.25316    0.44351
 47 O     0.00000   -0.06094   -0.02279
 48 O     0.00000   -0.00254    1.41127
 49 Sn   -0.00000    0.01121   -2.37208
 50 Sn    0.00000   -0.00777    1.46633
 51 O    -2.41053    0.02260   -0.73570
 52 O     2.41053    0.02260   -0.73570
 53 O    -0.00000    0.00432    0.00839
 54 O     0.00000   -0.00163    0.31821
 55 Sn   -0.00000    0.02922    0.76267
 56 Sn   -0.00000    0.07034    0.19523
 57 O    -0.98805   -0.02220    0.05742
 58 O     0.98805   -0.02220    0.05742
 59 O    -0.00000    0.03135   -0.44676
 60 O     0.00000   -0.02642   -0.07488
 61 Sn   -0.00000    0.11105    0.07196
 62 Sn   -0.00000    0.02282    0.11868
 63 O     0.00699   -0.04373   -0.03806
 64 O    -0.00699   -0.04373   -0.03806
 65 O     0.00000   -0.09792   -0.17263
 66 O     0.00000   -0.07811   -0.06782
 67 Sn   -0.00000    0.12766    0.02951
 68 Sn   -0.00000    0.58652    0.19277
 69 O    -0.00188   -0.12248    0.03024
 70 O     0.00188   -0.12248    0.03024
 71 O     0.00000   -0.08412    0.01428
 72 N    -0.00000    0.23625    1.07038
 73 N    -0.00000    0.16698    0.13806
 74 O    -0.00000    2.70052   -3.89948

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.692725   26.174843    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.833825   26.876870    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.931034   24.221101    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:44:44  -3.05   +inf  -456.239113    4      1      
iter:   2  15:46:37  -3.30  -2.91  -456.375387    4      1      
iter:   3  15:48:35  -3.94  -2.90  -456.277886    4      1      
iter:   4  15:50:29  -4.39  -3.39  -456.272231    3      1      
iter:   5  15:52:21  -4.32  -3.48  -456.260762    3      1      
iter:   6  15:54:14  -4.48  -3.88  -456.258230    2      1      
iter:   7  15:56:08  -4.86  -4.13  -456.255729    2      1      
iter:   8  15:57:59  -5.38  -4.19  -456.258596    3      1      
iter:   9  15:59:54  -5.55  -4.22  -456.256475    2      1      
iter:  10  16:01:50  -6.12  -4.48  -456.257175    2      1      
iter:  11  16:03:42  -6.36  -4.55  -456.256548    2      1      
iter:  12  16:05:28  -6.68  -4.76  -456.256678    2      1      
iter:  13  16:07:12  -7.07  -4.90  -456.256795    2      1      
iter:  14  16:08:57  -7.34  -5.01  -456.256732    2      1      
iter:  15  16:10:42  -7.57  -5.22  -456.256720    2      1      

Converged after 15 iterations.

Dipole moment: (-61.889006, -51.511304, -0.445704) |e|*Ang

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

Kinetic:       +773.923223
Potential:     -738.017148
External:        +0.000000
XC:            -511.443836
Entropy (-ST):   -0.356424
Local:          +19.459253
--------------------------
Free energy:   -456.434932
Extrapolated:  -456.256720

Fermi level: -6.84780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15435    0.21232
  0   319     -7.15382    0.21227
  0   320     -6.83820    0.10579
  0   321     -6.73828    0.05570

  1   318     -7.17136    0.42762
  1   319     -7.15418    0.42461
  1   320     -6.73853    0.11161
  1   321     -6.73811    0.11126



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.40769
  1 Sn   -0.00000    0.00561   -2.40522
  2 Sn   -0.00000    0.00987    1.47494
  3 O    -2.38771   -0.00138   -0.72087
  4 O     2.38771   -0.00138   -0.72087
  5 O     0.00000   -0.00689   -0.00559
  6 O     0.00000   -0.00223    0.31425
  7 Sn    0.00000   -0.00030    0.74927
  8 Sn   -0.00000    0.01101    0.35181
  9 O    -0.92183    0.06749    0.01897
 10 O     0.92183    0.06749    0.01897
 11 O    -0.00000    0.00943   -0.40482
 12 O    -0.00000    0.01664    0.06622
 13 Sn    0.00000   -0.18369    0.13550
 14 Sn    0.00000   -0.08339    0.08774
 15 O    -0.00247    0.02445   -0.04422
 16 O     0.00247    0.02445   -0.04422
 17 O    -0.00000    0.02081    0.19543
 18 O    -0.00000    0.12706   -0.06377
 19 Sn    0.00000   -0.03678   -0.02957
 20 Ir    0.00000   -2.08200    3.30915
 21 O     0.77501   -0.55068   -0.83827
 22 O    -0.77501   -0.55068   -0.83827
 23 O    -0.00000    0.12653    0.00219
 24 O    -0.00000    0.00042    1.37147
 25 Sn    0.00000   -0.01685   -2.36760
 26 Sn    0.00000   -0.00202    1.42641
 27 O    -2.41017   -0.02119   -0.73795
 28 O     2.41017   -0.02119   -0.73795
 29 O    -0.00000    0.00188   -0.04471
 30 O    -0.00000    0.00361    0.37254
 31 Sn    0.00000   -0.02781    0.74372
 32 Sn    0.00000   -0.09272    0.15584
 33 O    -0.98177   -0.06179    0.01872
 34 O     0.98177   -0.06179    0.01872
 35 O     0.00000   -0.06829   -0.51415
 36 O     0.00000   -0.01191   -0.02988
 37 Sn   -0.00000    0.11665   -0.04234
 38 Sn   -0.00000    0.06102    0.04449
 39 O     0.02118    0.01317   -0.02187
 40 O    -0.02118    0.01317   -0.02187
 41 O     0.00000   -0.06685    0.02934
 42 O     0.00000   -0.03579   -0.01799
 43 Sn    0.00000   -0.07159    0.03199
 44 Sn   -0.00000    0.28926   -0.16240
 45 O    -0.21176   -0.25091    0.45014
 46 O     0.21176   -0.25091    0.45014
 47 O     0.00000   -0.06069   -0.02136
 48 O     0.00000   -0.00257    1.41120
 49 Sn   -0.00000    0.01119   -2.37246
 50 Sn    0.00000   -0.00777    1.46732
 51 O    -2.40969    0.02260   -0.73661
 52 O     2.40969    0.02260   -0.73661
 53 O    -0.00000    0.00436    0.00709
 54 O     0.00000   -0.00156    0.31712
 55 Sn   -0.00000    0.02926    0.76362
 56 Sn   -0.00000    0.07007    0.19670
 57 O    -0.98807   -0.02223    0.05662
 58 O     0.98807   -0.02223    0.05662
 59 O    -0.00000    0.03144   -0.44818
 60 O     0.00000   -0.02613   -0.07682
 61 Sn   -0.00000    0.11147    0.07464
 62 Sn   -0.00000    0.02245    0.12081
 63 O     0.00671   -0.04380   -0.03899
 64 O    -0.00671   -0.04380   -0.03899
 65 O     0.00000   -0.09850   -0.17636
 66 O     0.00000   -0.07882   -0.06860
 67 Sn   -0.00000    0.12708    0.02839
 68 Sn   -0.00000    0.59372    0.19966
 69 O    -0.00057   -0.12270    0.02999
 70 O     0.00057   -0.12270    0.02999
 71 O     0.00000   -0.08551    0.01592
 72 N    -0.00000    0.23632    1.06967
 73 N    -0.00000    0.20873    0.13930
 74 O    -0.00000    2.75951   -3.99189

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.691872   26.165839    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.843709   26.880655    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.918156   24.227751    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:24:36  -3.00   +inf  -456.169742    4      1      
iter:   2  16:26:31  -3.28  -2.90  -456.308389    4      1      
iter:   3  16:28:24  -3.94  -2.89  -456.208343    4      1      
iter:   4  16:30:19  -4.39  -3.38  -456.202460    3      1      
iter:   5  16:32:14  -4.30  -3.47  -456.190799    3      1      
iter:   6  16:34:10  -4.41  -3.85  -456.187859    3      1      
iter:   7  16:36:07  -4.87  -4.11  -456.185293    2      1      
iter:   8  16:38:04  -5.36  -4.16  -456.188492    3      1      
iter:   9  16:40:02  -5.54  -4.19  -456.186261    2      1      
iter:  10  16:42:17  -6.08  -4.46  -456.187036    2      1      
iter:  11  16:44:08  -6.29  -4.52  -456.186400    2      1      
iter:  12  16:45:50  -6.66  -4.79  -456.186508    2      1      
iter:  13  16:47:31  -6.99  -4.86  -456.186495    2      1      
iter:  14  16:49:12  -7.20  -5.03  -456.186458    2      1      
iter:  15  16:50:53  -7.60  -5.19  -456.186510    2      1      

Converged after 15 iterations.

Dipole moment: (-61.888568, -51.494341, -0.445170) |e|*Ang

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

Kinetic:       +773.752208
Potential:     -737.837766
External:        +0.000000
XC:            -511.382331
Entropy (-ST):   -0.357717
Local:          +19.460238
--------------------------
Free energy:   -456.365368
Extrapolated:  -456.186510

Fermi level: -6.84747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15395    0.21232
  0   319     -7.15343    0.21227
  0   320     -6.83718    0.10540
  0   321     -6.74031    0.05669

  1   318     -7.17095    0.42761
  1   319     -7.15380    0.42460
  1   320     -6.74056    0.11359
  1   321     -6.73524    0.10915



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.40747
  1 Sn   -0.00000    0.00559   -2.40449
  2 Sn   -0.00000    0.00987    1.47576
  3 O    -2.38769   -0.00138   -0.72127
  4 O     2.38769   -0.00138   -0.72127
  5 O     0.00000   -0.00688   -0.00635
  6 O     0.00000   -0.00223    0.31331
  7 Sn    0.00000   -0.00036    0.75057
  8 Sn   -0.00000    0.01099    0.35189
  9 O    -0.92206    0.06781    0.01857
 10 O     0.92206    0.06781    0.01857
 11 O    -0.00000    0.00947   -0.40601
 12 O    -0.00000    0.01673    0.06828
 13 Sn    0.00000   -0.18807    0.13825
 14 Sn    0.00000   -0.08352    0.09016
 15 O    -0.00243    0.02477   -0.04513
 16 O     0.00243    0.02477   -0.04513
 17 O    -0.00000    0.02231    0.20327
 18 O    -0.00000    0.12746   -0.06484
 19 Sn    0.00000   -0.03571   -0.03058
 20 Ir    0.00000   -2.13430    3.34556
 21 O     0.78316   -0.55061   -0.84104
 22 O    -0.78316   -0.55061   -0.84104
 23 O    -0.00000    0.12733    0.00376
 24 O    -0.00000    0.00042    1.37124
 25 Sn    0.00000   -0.01684   -2.36687
 26 Sn    0.00000   -0.00202    1.42725
 27 O    -2.41015   -0.02119   -0.73835
 28 O     2.41015   -0.02119   -0.73835
 29 O    -0.00000    0.00183   -0.04552
 30 O    -0.00000    0.00353    0.37158
 31 Sn    0.00000   -0.02776    0.74500
 32 Sn    0.00000   -0.09242    0.15750
 33 O    -0.98201   -0.06208    0.01833
 34 O     0.98201   -0.06208    0.01833
 35 O     0.00000   -0.06841   -0.51535
 36 O     0.00000   -0.01217   -0.03142
 37 Sn   -0.00000    0.12025   -0.03969
 38 Sn   -0.00000    0.06149    0.04665
 39 O     0.02140    0.01291   -0.02273
 40 O    -0.02140    0.01291   -0.02273
 41 O     0.00000   -0.06695    0.02635
 42 O     0.00000   -0.03549   -0.01877
 43 Sn    0.00000   -0.07141    0.03064
 44 Sn   -0.00000    0.28677   -0.15939
 45 O    -0.20781   -0.24837    0.45591
 46 O     0.20781   -0.24837    0.45591
 47 O     0.00000   -0.06028   -0.01985
 48 O     0.00000   -0.00257    1.41098
 49 Sn   -0.00000    0.01119   -2.37169
 50 Sn    0.00000   -0.00777    1.46817
 51 O    -2.40968    0.02260   -0.73701
 52 O     2.40968    0.02260   -0.73701
 53 O    -0.00000    0.00441    0.00628
 54 O     0.00000   -0.00148    0.31615
 55 Sn   -0.00000    0.02926    0.76495
 56 Sn   -0.00000    0.06978    0.19842
 57 O    -0.98804   -0.02225    0.05607
 58 O     0.98804   -0.02225    0.05607
 59 O    -0.00000    0.03153   -0.44942
 60 O     0.00000   -0.02583   -0.07850
 61 Sn   -0.00000    0.11165    0.07725
 62 Sn   -0.00000    0.02210    0.12268
 63 O     0.00637   -0.04380   -0.03968
 64 O    -0.00637   -0.04380   -0.03968
 65 O     0.00000   -0.09896   -0.17985
 66 O     0.00000   -0.07933   -0.06902
 67 Sn   -0.00000    0.12623    0.02696
 68 Sn   -0.00000    0.59969    0.20616
 69 O     0.00086   -0.12267    0.02973
 70 O    -0.00086   -0.12267    0.02973
 71 O     0.00000   -0.08669    0.01758
 72 N    -0.00000    0.26885    1.05085
 73 N    -0.00000    0.11833    0.15444
 74 O    -0.00000    2.80579   -4.03472

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.691160   26.156674    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.853163   26.883929    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.905598   24.235103    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:49  -3.01   +inf  -456.099677    4      1      
iter:   2  17:08:37  -3.21  -2.85  -456.259980    5      1      
iter:   3  17:10:23  -3.88  -2.82  -456.138670    4      1      
iter:   4  17:12:09  -4.31  -3.33  -456.130346    3      1      
iter:   5  17:13:56  -4.25  -3.43  -456.117563    3      1      
iter:   6  17:15:43  -4.36  -3.80  -456.115164    3      1      
iter:   7  17:17:31  -4.66  -4.04  -456.109323    3      1      
iter:   8  17:19:19  -5.41  -3.98  -456.115209    3      1      
iter:   9  17:21:06  -5.56  -4.12  -456.112306    2      1      
iter:  10  17:22:54  -5.89  -4.42  -456.113109    2      1      
iter:  11  17:24:41  -6.25  -4.50  -456.112637    2      1      
iter:  12  17:26:28  -6.51  -4.64  -456.112420    2      1      
iter:  13  17:28:10  -6.73  -4.75  -456.112825    1      1      
iter:  14  17:29:50  -7.35  -4.95  -456.112779    2      1      
iter:  15  17:31:32  -7.32  -5.09  -456.112827    2      1      
iter:  16  17:33:12  -7.64  -5.30  -456.112751    2      1      

Converged after 16 iterations.

Dipole moment: (-61.888111, -51.483625, -0.444864) |e|*Ang

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

Kinetic:       +773.576717
Potential:     -737.661505
External:        +0.000000
XC:            -511.309717
Entropy (-ST):   -0.359159
Local:          +19.461334
--------------------------
Free energy:   -456.292331
Extrapolated:  -456.112751

Fermi level: -6.84734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15366    0.21230
  0   319     -7.15314    0.21225
  0   320     -6.83624    0.10495
  0   321     -6.74258    0.05771

  1   318     -7.17065    0.42758
  1   319     -7.15351    0.42457
  1   320     -6.74282    0.11562
  1   321     -6.73252    0.10703



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.40690
  1 Sn   -0.00000    0.00558   -2.40272
  2 Sn   -0.00000    0.00986    1.47669
  3 O    -2.38840   -0.00137   -0.72085
  4 O     2.38840   -0.00137   -0.72085
  5 O     0.00000   -0.00689   -0.00654
  6 O     0.00000   -0.00223    0.31261
  7 Sn    0.00000   -0.00041    0.75216
  8 Sn   -0.00000    0.01098    0.35254
  9 O    -0.92220    0.06811    0.01851
 10 O     0.92220    0.06811    0.01851
 11 O    -0.00000    0.00948   -0.40703
 12 O    -0.00000    0.01684    0.07064
 13 Sn    0.00000   -0.19206    0.14101
 14 Sn    0.00000   -0.08344    0.09234
 15 O    -0.00242    0.02500   -0.04579
 16 O     0.00242    0.02500   -0.04579
 17 O    -0.00000    0.02362    0.21541
 18 O    -0.00000    0.12764   -0.06541
 19 Sn    0.00000   -0.03445   -0.03202
 20 Ir    0.00000   -2.18026    3.35169
 21 O     0.78939   -0.54888   -0.84305
 22 O    -0.78939   -0.54888   -0.84305
 23 O    -0.00000    0.12765    0.00456
 24 O    -0.00000    0.00042    1.37065
 25 Sn    0.00000   -0.01684   -2.36509
 26 Sn    0.00000   -0.00201    1.42821
 27 O    -2.41085   -0.02119   -0.73794
 28 O     2.41085   -0.02119   -0.73794
 29 O    -0.00000    0.00178   -0.04574
 30 O    -0.00000    0.00344    0.37085
 31 Sn    0.00000   -0.02769    0.74657
 32 Sn    0.00000   -0.09211    0.15956
 33 O    -0.98216   -0.06237    0.01826
 34 O     0.98216   -0.06237    0.01826
 35 O     0.00000   -0.06851   -0.51639
 36 O     0.00000   -0.01235   -0.03282
 37 Sn   -0.00000    0.12342   -0.03636
 38 Sn   -0.00000    0.06171    0.04878
 39 O     0.02159    0.01268   -0.02333
 40 O    -0.02159    0.01268   -0.02333
 41 O     0.00000   -0.06694    0.02347
 42 O     0.00000   -0.03519   -0.01926
 43 Sn    0.00000   -0.07120    0.02799
 44 Sn   -0.00000    0.28446   -0.15879
 45 O    -0.20342   -0.24579    0.46018
 46 O     0.20342   -0.24579    0.46018
 47 O     0.00000   -0.05970   -0.01852
 48 O     0.00000   -0.00255    1.41039
 49 Sn   -0.00000    0.01120   -2.36986
 50 Sn    0.00000   -0.00778    1.46911
 51 O    -2.41038    0.02259   -0.73661
 52 O     2.41038    0.02259   -0.73661
 53 O    -0.00000    0.00447    0.00606
 54 O     0.00000   -0.00140    0.31541
 55 Sn   -0.00000    0.02925    0.76662
 56 Sn   -0.00000    0.06948    0.20046
 57 O    -0.98792   -0.02226    0.05583
 58 O     0.98792   -0.02226    0.05583
 59 O    -0.00000    0.03163   -0.45049
 60 O     0.00000   -0.02556   -0.07993
 61 Sn   -0.00000    0.11161    0.07981
 62 Sn   -0.00000    0.02175    0.12429
 63 O     0.00601   -0.04373   -0.04012
 64 O    -0.00601   -0.04373   -0.04012
 65 O     0.00000   -0.09934   -0.18295
 66 O     0.00000   -0.07965   -0.06897
 67 Sn   -0.00000    0.12510    0.02514
 68 Sn   -0.00000    0.60385    0.21145
 69 O     0.00234   -0.12232    0.02932
 70 O    -0.00234   -0.12232    0.02932
 71 O     0.00000   -0.08751    0.01914
 72 N    -0.00000    0.24633    1.04438
 73 N    -0.00000    0.12987    0.13958
 74 O    -0.00000    2.84849   -4.06184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.690392   26.147525    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.862334   26.886546    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.893555   24.242760    ( 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  17:46:56  -3.03   +inf  -456.024181    4      1      
iter:   2  17:48:43  -3.24  -2.86  -456.174957    4      1      
iter:   3  17:50:30  -3.90  -2.84  -456.062577    4      1      
iter:   4  17:52:18  -4.34  -3.34  -456.055209    3      1      
iter:   5  17:54:05  -4.29  -3.44  -456.043253    3      1      
iter:   6  17:55:52  -4.36  -3.80  -456.039801    2      1      
iter:   7  17:57:40  -4.78  -4.09  -456.036101    2      1      
iter:   8  17:59:27  -5.33  -4.10  -456.041180    3      1      
iter:   9  18:01:16  -5.50  -4.09  -456.037731    2      1      
iter:  10  18:03:03  -6.04  -4.45  -456.038461    2      1      
iter:  11  18:04:48  -6.23  -4.53  -456.037888    2      1      
iter:  12  18:06:34  -6.62  -4.78  -456.038023    2      1      
iter:  13  18:08:17  -7.08  -4.87  -456.038165    2      1      
iter:  14  18:09:58  -7.15  -5.02  -456.037990    2      1      
iter:  15  18:11:39  -7.49  -5.19  -456.038200    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887669, -51.477572, -0.443863) |e|*Ang

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

Kinetic:       +773.368194
Potential:     -737.451731
External:        +0.000000
XC:            -511.236965
Entropy (-ST):   -0.360440
Local:          +19.462522
--------------------------
Free energy:   -456.218420
Extrapolated:  -456.038200

Fermi level: -6.84650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15295    0.21231
  0   319     -7.15243    0.21226
  0   320     -6.83477    0.10460
  0   321     -6.74392    0.05864

  1   318     -7.16991    0.42760
  1   319     -7.15281    0.42460
  1   320     -6.74415    0.11749
  1   321     -6.72921    0.10503



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.40694
  1 Sn   -0.00000    0.00557   -2.40216
  2 Sn   -0.00000    0.00986    1.47750
  3 O    -2.38817   -0.00136   -0.72131
  4 O     2.38817   -0.00136   -0.72131
  5 O     0.00000   -0.00689   -0.00749
  6 O     0.00000   -0.00223    0.31162
  7 Sn    0.00000   -0.00044    0.75333
  8 Sn   -0.00000    0.01098    0.35262
  9 O    -0.92246    0.06839    0.01809
 10 O     0.92246    0.06839    0.01809
 11 O    -0.00000    0.00945   -0.40821
 12 O    -0.00000    0.01687    0.07243
 13 Sn    0.00000   -0.19583    0.14343
 14 Sn    0.00000   -0.08324    0.09450
 15 O    -0.00247    0.02520   -0.04656
 16 O     0.00247    0.02520   -0.04656
 17 O    -0.00000    0.02540    0.22242
 18 O    -0.00000    0.12746   -0.06619
 19 Sn    0.00000   -0.03319   -0.03265
 20 Ir    0.00000   -2.22486    3.37313
 21 O     0.79361   -0.54581   -0.84126
 22 O    -0.79361   -0.54581   -0.84126
 23 O    -0.00000    0.12795    0.00590
 24 O    -0.00000    0.00042    1.37070
 25 Sn    0.00000   -0.01681   -2.36454
 26 Sn    0.00000   -0.00200    1.42905
 27 O    -2.41063   -0.02120   -0.73840
 28 O     2.41063   -0.02120   -0.73840
 29 O    -0.00000    0.00173   -0.04674
 30 O    -0.00000    0.00337    0.36984
 31 Sn    0.00000   -0.02764    0.74777
 32 Sn    0.00000   -0.09185    0.16113
 33 O    -0.98243   -0.06266    0.01784
 34 O     0.98243   -0.06266    0.01784
 35 O     0.00000   -0.06858   -0.51758
 36 O     0.00000   -0.01253   -0.03440
 37 Sn   -0.00000    0.12661   -0.03330
 38 Sn   -0.00000    0.06190    0.05081
 39 O     0.02165    0.01242   -0.02420
 40 O    -0.02165    0.01242   -0.02420
 41 O     0.00000   -0.06670    0.02028
 42 O     0.00000   -0.03471   -0.02001
 43 Sn    0.00000   -0.07066    0.02674
 44 Sn   -0.00000    0.28078   -0.15605
 45 O    -0.19877   -0.24279    0.46572
 46 O     0.19877   -0.24279    0.46572
 47 O     0.00000   -0.05901   -0.01709
 48 O     0.00000   -0.00255    1.41043
 49 Sn   -0.00000    0.01119   -2.36927
 50 Sn    0.00000   -0.00778    1.46995
 51 O    -2.41016    0.02259   -0.73707
 52 O     2.41016    0.02259   -0.73707
 53 O    -0.00000    0.00451    0.00507
 54 O     0.00000   -0.00132    0.31440
 55 Sn   -0.00000    0.02922    0.76784
 56 Sn   -0.00000    0.06921    0.20198
 57 O    -0.98794   -0.02226    0.05526
 58 O     0.98794   -0.02226    0.05526
 59 O    -0.00000    0.03173   -0.45166
 60 O     0.00000   -0.02527   -0.08142
 61 Sn   -0.00000    0.11136    0.08220
 62 Sn   -0.00000    0.02132    0.12566
 63 O     0.00564   -0.04358   -0.04079
 64 O    -0.00564   -0.04358   -0.04079
 65 O     0.00000   -0.09943   -0.18584
 66 O     0.00000   -0.07983   -0.06908
 67 Sn   -0.00000    0.12369    0.02378
 68 Sn   -0.00000    0.60791    0.21780
 69 O     0.00386   -0.12190    0.02897
 70 O    -0.00386   -0.12190    0.02897
 71 O     0.00000   -0.08835    0.02061
 72 N    -0.00000    0.26127    1.05065
 73 N    -0.00000    0.14155    0.17862
 74 O    -0.00000    2.85926   -4.14051

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.691001   26.138730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.873840   26.889380    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.881622   24.252694    ( 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  18:27:00  -2.97   +inf  -455.946909    4      1      
iter:   2  18:28:50  -3.14  -2.80  -456.129840    5      1      
iter:   3  18:30:38  -3.80  -2.76  -455.984121    4      1      
iter:   4  18:32:25  -4.21  -3.29  -455.973889    3      1      
iter:   5  18:34:14  -4.19  -3.40  -455.960682    3      1      
iter:   6  18:36:01  -4.28  -3.74  -455.957629    3      1      
iter:   7  18:37:48  -4.53  -4.01  -455.950797    2      1      
iter:   8  18:39:37  -5.49  -3.90  -455.955402    3      1      
iter:   9  18:41:26  -5.44  -4.16  -455.954236    2      1      
iter:  10  18:43:13  -5.65  -4.36  -455.955449    2      1      
iter:  11  18:45:02  -6.19  -4.47  -455.955278    2      1      
iter:  12  18:46:49  -6.40  -4.56  -455.954690    2      1      
iter:  13  18:48:36  -6.48  -4.75  -455.955100    2      1      
iter:  14  18:50:24  -7.18  -4.88  -455.954988    2      1      
iter:  15  18:52:05  -7.22  -4.99  -455.955057    2      1      
iter:  16  18:53:45  -7.48  -5.22  -455.954930    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887188, -51.462286, -0.442653) |e|*Ang

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

Kinetic:       +773.237942
Potential:     -737.301521
External:        +0.000000
XC:            -511.173278
Entropy (-ST):   -0.362539
Local:          +19.463196
--------------------------
Free energy:   -456.136199
Extrapolated:  -455.954930

Fermi level: -6.84603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15183    0.21225
  0   319     -7.15130    0.21220
  0   320     -6.83329    0.10405
  0   321     -6.74572    0.05963

  1   318     -7.16879    0.42749
  1   319     -7.15168    0.42447
  1   320     -6.74596    0.11947
  1   321     -6.72653    0.10328



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.40604
  1 Sn   -0.00000    0.00556   -2.40176
  2 Sn   -0.00000    0.00986    1.47793
  3 O    -2.38854   -0.00136   -0.72132
  4 O     2.38854   -0.00136   -0.72132
  5 O     0.00000   -0.00690   -0.00759
  6 O     0.00000   -0.00223    0.31096
  7 Sn    0.00000   -0.00045    0.75461
  8 Sn   -0.00000    0.01100    0.35305
  9 O    -0.92260    0.06863    0.01784
 10 O     0.92260    0.06863    0.01784
 11 O    -0.00000    0.00938   -0.40930
 12 O    -0.00000    0.01679    0.07419
 13 Sn    0.00000   -0.19906    0.14579
 14 Sn    0.00000   -0.08270    0.09642
 15 O    -0.00261    0.02526   -0.04714
 16 O     0.00261    0.02526   -0.04714
 17 O    -0.00000    0.02797    0.22943
 18 O    -0.00000    0.12675   -0.06695
 19 Sn    0.00000   -0.03165   -0.03270
 20 Ir    0.00000   -2.26785    3.38279
 21 O     0.79405   -0.53901   -0.83421
 22 O    -0.79405   -0.53901   -0.83421
 23 O    -0.00000    0.12784    0.00746
 24 O    -0.00000    0.00043    1.36980
 25 Sn    0.00000   -0.01681   -2.36413
 26 Sn    0.00000   -0.00200    1.42951
 27 O    -2.41100   -0.02120   -0.73840
 28 O     2.41100   -0.02120   -0.73840
 29 O    -0.00000    0.00169   -0.04689
 30 O    -0.00000    0.00330    0.36914
 31 Sn    0.00000   -0.02757    0.74913
 32 Sn    0.00000   -0.09163    0.16305
 33 O    -0.98256   -0.06293    0.01756
 34 O     0.98256   -0.06293    0.01756
 35 O     0.00000   -0.06859   -0.51874
 36 O     0.00000   -0.01264   -0.03605
 37 Sn   -0.00000    0.12954   -0.02958
 38 Sn   -0.00000    0.06186    0.05300
 39 O     0.02146    0.01224   -0.02506
 40 O    -0.02146    0.01224   -0.02506
 41 O     0.00000   -0.06594    0.01675
 42 O     0.00000   -0.03418   -0.02050
 43 Sn    0.00000   -0.06977    0.02570
 44 Sn   -0.00000    0.27621   -0.15307
 45 O    -0.19268   -0.23887    0.47191
 46 O     0.19268   -0.23887    0.47191
 47 O     0.00000   -0.05801   -0.01504
 48 O     0.00000   -0.00255    1.40952
 49 Sn   -0.00000    0.01120   -2.36883
 50 Sn    0.00000   -0.00778    1.47040
 51 O    -2.41053    0.02259   -0.73708
 52 O     2.41053    0.02259   -0.73708
 53 O    -0.00000    0.00456    0.00492
 54 O     0.00000   -0.00125    0.31373
 55 Sn   -0.00000    0.02916    0.76915
 56 Sn   -0.00000    0.06895    0.20374
 57 O    -0.98784   -0.02222    0.05484
 58 O     0.98784   -0.02222    0.05484
 59 O    -0.00000    0.03184   -0.45273
 60 O     0.00000   -0.02498   -0.08271
 61 Sn   -0.00000    0.11071    0.08475
 62 Sn   -0.00000    0.02078    0.12678
 63 O     0.00519   -0.04327   -0.04127
 64 O    -0.00519   -0.04327   -0.04127
 65 O     0.00000   -0.09935   -0.18834
 66 O     0.00000   -0.07959   -0.06871
 67 Sn   -0.00000    0.12161    0.02261
 68 Sn   -0.00000    0.60990    0.22465
 69 O     0.00550   -0.12120    0.02884
 70 O    -0.00550   -0.12120    0.02884
 71 O     0.00000   -0.08899    0.02245
 72 N    -0.00000    0.33840    1.00469
 73 N    -0.00000    0.06985    0.24472
 74 O    -0.00000    2.85114   -4.17628

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.693640   26.131414    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.890884   26.892046    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.871989   24.265875    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:09:12  -2.88   +inf  -455.851138    4      1      
iter:   2  19:11:04  -3.42  -3.00  -455.938183    3      1      
iter:   3  19:12:53  -4.00  -3.04  -455.878902    3      1      
iter:   4  19:14:40  -4.24  -3.51  -455.870014    2      1      
iter:   5  19:16:28  -4.40  -3.71  -455.870000    3      1      
iter:   6  19:18:15  -4.46  -3.90  -455.866520    3      1      
iter:   7  19:20:03  -4.87  -4.04  -455.866073    3      1      
iter:   8  19:21:51  -5.31  -4.13  -455.866677    3      1      
iter:   9  19:23:39  -5.59  -4.27  -455.866005    2      1      
iter:  10  19:25:29  -5.79  -4.40  -455.867387    2      1      
iter:  11  19:27:18  -5.87  -4.37  -455.865820    2      1      
iter:  12  19:29:07  -6.32  -4.61  -455.865984    2      1      
iter:  13  19:30:56  -6.71  -4.73  -455.866298    2      1      
iter:  14  19:32:43  -6.99  -4.95  -455.866430    2      1      
iter:  15  19:34:30  -7.33  -5.04  -455.866299    2      1      
iter:  16  19:36:11  -7.66  -5.19  -455.866363    2      1      

Converged after 16 iterations.

Dipole moment: (-61.886703, -51.413394, -0.440536) |e|*Ang

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

Kinetic:       +773.633091
Potential:     -737.569475
External:        +0.000000
XC:            -511.211364
Entropy (-ST):   -0.364140
Local:          +19.463454
--------------------------
Free energy:   -456.048433
Extrapolated:  -455.866363

Fermi level: -6.84404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15019    0.21228
  0   319     -7.14967    0.21223
  0   320     -6.83056    0.10364
  0   321     -6.74548    0.06040

  1   318     -7.16712    0.42755
  1   319     -7.15006    0.42454
  1   320     -6.74571    0.12100
  1   321     -6.72237    0.10157



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.40587
  1 Sn   -0.00000    0.00555   -2.40102
  2 Sn   -0.00000    0.00987    1.47911
  3 O    -2.38773   -0.00135   -0.72175
  4 O     2.38773   -0.00135   -0.72175
  5 O     0.00000   -0.00691   -0.00877
  6 O     0.00000   -0.00225    0.30996
  7 Sn    0.00000   -0.00041    0.75572
  8 Sn   -0.00000    0.01104    0.35343
  9 O    -0.92286    0.06881    0.01741
 10 O     0.92286    0.06881    0.01741
 11 O    -0.00000    0.00922   -0.41044
 12 O    -0.00000    0.01664    0.07547
 13 Sn    0.00000   -0.20124    0.14776
 14 Sn    0.00000   -0.08166    0.09805
 15 O    -0.00289    0.02513   -0.04753
 16 O     0.00289    0.02513   -0.04753
 17 O    -0.00000    0.03032    0.23464
 18 O    -0.00000    0.12512   -0.06728
 19 Sn    0.00000   -0.02925   -0.03121
 20 Ir    0.00000   -2.30471    3.40003
 21 O     0.78562   -0.52483   -0.81672
 22 O    -0.78562   -0.52483   -0.81672
 23 O    -0.00000    0.12680    0.00979
 24 O    -0.00000    0.00043    1.36961
 25 Sn    0.00000   -0.01680   -2.36337
 26 Sn    0.00000   -0.00200    1.43071
 27 O    -2.41019   -0.02121   -0.73884
 28 O     2.41019   -0.02121   -0.73884
 29 O    -0.00000    0.00166   -0.04809
 30 O    -0.00000    0.00325    0.36810
 31 Sn    0.00000   -0.02750    0.75038
 32 Sn    0.00000   -0.09147    0.16481
 33 O    -0.98279   -0.06319    0.01708
 34 O     0.98279   -0.06319    0.01708
 35 O     0.00000   -0.06852   -0.51997
 36 O     0.00000   -0.01264   -0.03786
 37 Sn   -0.00000    0.13167   -0.02499
 38 Sn   -0.00000    0.06138    0.05499
 39 O     0.02105    0.01204   -0.02594
 40 O    -0.02105    0.01204   -0.02594
 41 O     0.00000   -0.06460    0.01279
 42 O     0.00000   -0.03336   -0.02130
 43 Sn    0.00000   -0.06896    0.02568
 44 Sn   -0.00000    0.26975   -0.14921
 45 O    -0.18560   -0.23498    0.47883
 46 O     0.18560   -0.23498    0.47883
 47 O     0.00000   -0.05692   -0.01233
 48 O     0.00000   -0.00254    1.40935
 49 Sn   -0.00000    0.01119   -2.36805
 50 Sn    0.00000   -0.00779    1.47158
 51 O    -2.40973    0.02259   -0.73753
 52 O     2.40973    0.02259   -0.73753
 53 O    -0.00000    0.00459    0.00371
 54 O     0.00000   -0.00119    0.31274
 55 Sn   -0.00000    0.02903    0.77031
 56 Sn   -0.00000    0.06872    0.20516
 57 O    -0.98789   -0.02216    0.05427
 58 O     0.98789   -0.02216    0.05427
 59 O    -0.00000    0.03195   -0.45378
 60 O     0.00000   -0.02469   -0.08381
 61 Sn   -0.00000    0.10939    0.08720
 62 Sn   -0.00000    0.02015    0.12715
 63 O     0.00475   -0.04274   -0.04169
 64 O    -0.00475   -0.04274   -0.04169
 65 O     0.00000   -0.09887   -0.19004
 66 O     0.00000   -0.07883   -0.06816
 67 Sn   -0.00000    0.11876    0.02201
 68 Sn   -0.00000    0.60893    0.23255
 69 O     0.00709   -0.11991    0.02920
 70 O    -0.00709   -0.11991    0.02920
 71 O     0.00000   -0.08869    0.02484
 72 N    -0.00000    0.76959    0.59792
 73 N     0.00000   -0.30027    0.61049
 74 O    -0.00000    2.84435   -4.18690

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.695171   26.123521    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.897301   26.893903    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.859487   24.275074    ( 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  19:53:43  -3.09   +inf  -455.809331    4      1      
iter:   2  19:55:34  -2.95  -2.65  -456.123556    4      1      
iter:   3  19:57:23  -3.58  -2.55  -455.829018    4      1      
iter:   4  19:59:13  -4.09  -3.16  -455.812016    3      1      
iter:   5  20:01:02  -4.08  -3.28  -455.797258    3      1      
iter:   6  20:02:50  -4.09  -3.54  -455.789476    3      1      
iter:   7  20:04:38  -4.58  -3.89  -455.786312    3      1      
iter:   8  20:06:26  -4.85  -4.07  -455.786748    3      1      
iter:   9  20:08:12  -5.45  -4.15  -455.785756    2      1      
iter:  10  20:09:58  -5.91  -4.21  -455.787241    2      1      
iter:  11  20:11:44  -6.09  -4.36  -455.786021    2      1      
iter:  12  20:13:30  -6.26  -4.52  -455.786269    2      1      
iter:  13  20:15:16  -6.54  -4.75  -455.786348    2      1      
iter:  14  20:17:02  -6.94  -4.85  -455.786263    2      1      
iter:  15  20:18:43  -7.32  -5.02  -455.786363    2      1      
iter:  16  20:20:24  -7.57  -5.18  -455.786356    2      1      

Converged after 16 iterations.

Dipole moment: (-61.886188, -51.437605, -0.440764) |e|*Ang

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

Kinetic:       +773.036496
Potential:     -737.055936
External:        +0.000000
XC:            -511.043918
Entropy (-ST):   -0.366741
Local:          +19.460372
--------------------------
Free energy:   -455.969727
Extrapolated:  -455.786356

Fermi level: -6.84466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15050    0.21225
  0   319     -7.14997    0.21220
  0   320     -6.83037    0.10318
  0   321     -6.74803    0.06125

  1   318     -7.16741    0.42749
  1   319     -7.15037    0.42448
  1   320     -6.74825    0.12270
  1   321     -6.72165    0.10052



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.40648
  1 Sn   -0.00000    0.00554   -2.40035
  2 Sn   -0.00000    0.00987    1.48028
  3 O    -2.38867   -0.00135   -0.72237
  4 O     2.38867   -0.00135   -0.72237
  5 O     0.00000   -0.00691   -0.00934
  6 O     0.00000   -0.00225    0.30914
  7 Sn    0.00000   -0.00042    0.75671
  8 Sn   -0.00000    0.01107    0.35339
  9 O    -0.92297    0.06902    0.01719
 10 O     0.92297    0.06902    0.01719
 11 O    -0.00000    0.00911   -0.41152
 12 O    -0.00000    0.01640    0.07673
 13 Sn    0.00000   -0.20429    0.14976
 14 Sn    0.00000   -0.08099    0.09961
 15 O    -0.00297    0.02514   -0.04835
 16 O     0.00297    0.02514   -0.04835
 17 O    -0.00000    0.03461    0.23949
 18 O    -0.00000    0.12436   -0.06809
 19 Sn    0.00000   -0.02806   -0.03267
 20 Ir    0.00000   -2.34073    3.37426
 21 O     0.78537   -0.51871   -0.81114
 22 O    -0.78537   -0.51871   -0.81114
 23 O    -0.00000    0.12658    0.00816
 24 O    -0.00000    0.00042    1.37020
 25 Sn    0.00000   -0.01677   -2.36270
 26 Sn    0.00000   -0.00200    1.43192
 27 O    -2.41113   -0.02121   -0.73946
 28 O     2.41113   -0.02121   -0.73946
 29 O    -0.00000    0.00162   -0.04869
 30 O    -0.00000    0.00319    0.36722
 31 Sn    0.00000   -0.02742    0.75149
 32 Sn    0.00000   -0.09123    0.16615
 33 O    -0.98292   -0.06346    0.01686
 34 O     0.98292   -0.06346    0.01686
 35 O     0.00000   -0.06852   -0.52113
 36 O     0.00000   -0.01273   -0.03952
 37 Sn   -0.00000    0.13481   -0.02162
 38 Sn   -0.00000    0.06124    0.05690
 39 O     0.02076    0.01191   -0.02711
 40 O    -0.02076    0.01191   -0.02711
 41 O     0.00000   -0.06367    0.00940
 42 O     0.00000   -0.03276   -0.02196
 43 Sn    0.00000   -0.06781    0.02231
 44 Sn   -0.00000    0.26551   -0.15032
 45 O    -0.17963   -0.23070    0.48278
 46 O     0.17963   -0.23070    0.48278
 47 O     0.00000   -0.05568   -0.01324
 48 O     0.00000   -0.00257    1.40996
 49 Sn   -0.00000    0.01118   -2.36737
 50 Sn    0.00000   -0.00779    1.47277
 51 O    -2.41067    0.02259   -0.73815
 52 O     2.41067    0.02259   -0.73815
 53 O    -0.00000    0.00463    0.00312
 54 O     0.00000   -0.00112    0.31191
 55 Sn   -0.00000    0.02895    0.77142
 56 Sn   -0.00000    0.06843    0.20629
 57 O    -0.98780   -0.02211    0.05394
 58 O     0.98780   -0.02211    0.05394
 59 O    -0.00000    0.03209   -0.45478
 60 O     0.00000   -0.02442   -0.08506
 61 Sn   -0.00000    0.10855    0.08947
 62 Sn   -0.00000    0.01958    0.12789
 63 O     0.00440   -0.04238   -0.04235
 64 O    -0.00440   -0.04238   -0.04235
 65 O     0.00000   -0.09852   -0.19219
 66 O     0.00000   -0.07859   -0.06791
 67 Sn   -0.00000    0.11682    0.01869
 68 Sn   -0.00000    0.61004    0.23613
 69 O     0.00884   -0.11904    0.02707
 70 O    -0.00884   -0.11904    0.02707
 71 O     0.00000   -0.08947    0.02361
 72 N    -0.00000    0.47643    0.81786
 73 N    -0.00000    0.00854    0.32761
 74 O    -0.00000    2.85594   -4.21749

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.699142   26.115189    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.909005   26.895483    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.847962   24.288510    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:38:14  -2.95   +inf  -455.704035    4      1      
iter:   2  20:40:04  -2.98  -2.69  -455.966404    5      1      
iter:   3  20:41:53  -3.61  -2.61  -455.727675    3      1      
iter:   4  20:43:42  -4.06  -3.19  -455.713209    3      1      
iter:   5  20:45:31  -4.11  -3.30  -455.700185    3      1      
iter:   6  20:47:19  -4.07  -3.56  -455.692117    2      1      
iter:   7  20:49:07  -4.67  -3.93  -455.690577    2      1      
iter:   8  20:50:55  -4.96  -4.06  -455.687732    2      1      
iter:   9  20:52:43  -5.44  -4.08  -455.690455    2      1      
iter:  10  20:54:33  -5.90  -4.28  -455.690441    2      1      
iter:  11  20:56:23  -6.13  -4.37  -455.689619    2      1      
iter:  12  20:58:13  -6.35  -4.51  -455.690199    1      1      
iter:  13  21:00:03  -6.73  -4.69  -455.689949    2      1      
iter:  14  21:01:44  -7.07  -4.83  -455.690169    2      1      
iter:  15  21:03:25  -7.07  -5.02  -455.689982    2      1      
iter:  16  21:05:06  -7.56  -5.12  -455.690026    2      1      

Converged after 16 iterations.

Dipole moment: (-61.885695, -51.434886, -0.440159) |e|*Ang

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

Kinetic:       +772.697857
Potential:     -736.741798
External:        +0.000000
XC:            -510.921532
Entropy (-ST):   -0.369603
Local:          +19.460248
--------------------------
Free energy:   -455.874828
Extrapolated:  -455.690026

Fermi level: -6.84432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14989    0.21223
  0   319     -7.14936    0.21218
  0   320     -6.82923    0.10274
  0   321     -6.74970    0.06215

  1   318     -7.16680    0.42745
  1   319     -7.14975    0.42443
  1   320     -6.74993    0.12450
  1   321     -6.71969    0.09927



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.40566
  1 Sn   -0.00000    0.00553   -2.39952
  2 Sn   -0.00000    0.00987    1.48061
  3 O    -2.38935   -0.00134   -0.72216
  4 O     2.38935   -0.00134   -0.72216
  5 O     0.00000   -0.00693   -0.00938
  6 O     0.00000   -0.00227    0.30859
  7 Sn    0.00000   -0.00038    0.75801
  8 Sn   -0.00000    0.01111    0.35392
  9 O    -0.92312    0.06921    0.01713
 10 O     0.92312    0.06921    0.01713
 11 O    -0.00000    0.00893   -0.41245
 12 O    -0.00000    0.01622    0.07840
 13 Sn    0.00000   -0.20667    0.15163
 14 Sn    0.00000   -0.07967    0.10120
 15 O    -0.00321    0.02499   -0.04850
 16 O     0.00321    0.02499   -0.04850
 17 O    -0.00000    0.03780    0.24701
 18 O    -0.00000    0.12246   -0.06860
 19 Sn    0.00000   -0.02599   -0.03196
 20 Ir    0.00000   -2.36886    3.34506
 21 O     0.77766   -0.50554   -0.79640
 22 O    -0.77766   -0.50554   -0.79640
 23 O    -0.00000    0.12553    0.00903
 24 O    -0.00000    0.00042    1.36941
 25 Sn    0.00000   -0.01677   -2.36187
 26 Sn    0.00000   -0.00200    1.43229
 27 O    -2.41180   -0.02122   -0.73925
 28 O     2.41180   -0.02122   -0.73925
 29 O    -0.00000    0.00158   -0.04878
 30 O    -0.00000    0.00313    0.36664
 31 Sn    0.00000   -0.02732    0.75293
 32 Sn    0.00000   -0.09105    0.16801
 33 O    -0.98304   -0.06374    0.01673
 34 O     0.98304   -0.06374    0.01673
 35 O     0.00000   -0.06843   -0.52217
 36 O     0.00000   -0.01268   -0.04111
 37 Sn   -0.00000    0.13714   -0.01662
 38 Sn   -0.00000    0.06048    0.05886
 39 O     0.02027    0.01170   -0.02782
 40 O    -0.02027    0.01170   -0.02782
 41 O     0.00000   -0.06240    0.00531
 42 O     0.00000   -0.03206   -0.02266
 43 Sn    0.00000   -0.06661    0.02123
 44 Sn   -0.00000    0.25879   -0.14796
 45 O    -0.17227   -0.22634    0.48808
 46 O     0.17227   -0.22634    0.48808
 47 O     0.00000   -0.05410   -0.01112
 48 O     0.00000   -0.00254    1.40914
 49 Sn   -0.00000    0.01119   -2.36648
 50 Sn    0.00000   -0.00780    1.47309
 51 O    -2.41135    0.02260   -0.73794
 52 O     2.41135    0.02260   -0.73794
 53 O    -0.00000    0.00468    0.00305
 54 O     0.00000   -0.00104    0.31138
 55 Sn   -0.00000    0.02879    0.77283
 56 Sn   -0.00000    0.06817    0.20771
 57 O    -0.98772   -0.02203    0.05371
 58 O     0.98772   -0.02203    0.05371
 59 O    -0.00000    0.03222   -0.45562
 60 O     0.00000   -0.02414   -0.08578
 61 Sn   -0.00000    0.10690    0.09164
 62 Sn   -0.00000    0.01893    0.12804
 63 O     0.00389   -0.04176   -0.04269
 64 O    -0.00389   -0.04176   -0.04269
 65 O     0.00000   -0.09748   -0.19357
 66 O     0.00000   -0.07745   -0.06739
 67 Sn   -0.00000    0.11377    0.01830
 68 Sn   -0.00000    0.60748    0.24331
 69 O     0.01054   -0.11752    0.02690
 70 O    -0.01054   -0.11752    0.02690
 71 O     0.00000   -0.08945    0.02514
 72 N    -0.00000    0.36120    0.89369
 73 N    -0.00000    0.05374    0.22668
 74 O    -0.00000    2.90659   -4.28461

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.703225   26.107890    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.919835   26.894929    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.837404   24.304342    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:20:26  -2.97   +inf  -455.589756    4      1      
iter:   2  21:22:12  -3.08  -2.75  -455.791067    5      1      
iter:   3  21:23:58  -3.76  -2.69  -455.619044    3      1      
iter:   4  21:25:45  -4.21  -3.23  -455.607600    3      1      
iter:   5  21:27:31  -4.21  -3.33  -455.595354    3      1      
iter:   6  21:29:17  -4.13  -3.59  -455.587555    2      1      
iter:   7  21:31:03  -4.72  -3.97  -455.586831    2      1      
iter:   8  21:32:49  -5.03  -4.06  -455.582984    2      1      
iter:   9  21:34:35  -5.54  -4.01  -455.585479    2      1      
iter:  10  21:36:21  -5.82  -4.31  -455.586896    2      1      
iter:  11  21:38:07  -6.25  -4.36  -455.586170    2      1      
iter:  12  21:39:53  -6.33  -4.56  -455.586136    2      1      
iter:  13  21:41:40  -6.54  -4.72  -455.586067    2      1      
iter:  14  21:43:26  -6.99  -4.85  -455.586379    2      1      
iter:  15  21:45:12  -7.12  -4.96  -455.586230    2      1      
iter:  16  21:46:58  -7.42  -5.18  -455.586200    2      1      

Converged after 16 iterations.

Dipole moment: (-61.885203, -51.436500, -0.438932) |e|*Ang

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

Kinetic:       +772.601349
Potential:     -736.619685
External:        +0.000000
XC:            -510.842369
Entropy (-ST):   -0.372847
Local:          +19.460928
--------------------------
Free energy:   -455.772623
Extrapolated:  -455.586200

Fermi level: -6.84334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14886    0.21222
  0   319     -7.14833    0.21217
  0   320     -6.82754    0.10236
  0   321     -6.75057    0.06298

  1   318     -7.16577    0.42744
  1   319     -7.14873    0.42442
  1   320     -6.75080    0.12616
  1   321     -6.71742    0.09828



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.40521
  1 Sn   -0.00000    0.00552   -2.39919
  2 Sn   -0.00000    0.00988    1.48140
  3 O    -2.38839   -0.00134   -0.72242
  4 O     2.38839   -0.00134   -0.72242
  5 O     0.00000   -0.00695   -0.01031
  6 O     0.00000   -0.00229    0.30777
  7 Sn    0.00000   -0.00031    0.75884
  8 Sn   -0.00000    0.01118    0.35427
  9 O    -0.92332    0.06935    0.01669
 10 O     0.92332    0.06935    0.01669
 11 O    -0.00000    0.00866   -0.41351
 12 O    -0.00000    0.01585    0.07956
 13 Sn    0.00000   -0.20831    0.15277
 14 Sn    0.00000   -0.07803    0.10227
 15 O    -0.00351    0.02469   -0.04873
 16 O     0.00351    0.02469   -0.04873
 17 O    -0.00000    0.04161    0.25183
 18 O    -0.00000    0.11975   -0.06904
 19 Sn    0.00000   -0.02324   -0.02871
 20 Ir    0.00000   -2.38763    3.30948
 21 O     0.76310   -0.48673   -0.77031
 22 O    -0.76310   -0.48673   -0.77031
 23 O    -0.00000    0.12373    0.01055
 24 O    -0.00000    0.00043    1.36895
 25 Sn    0.00000   -0.01675   -2.36153
 26 Sn    0.00000   -0.00200    1.43311
 27 O    -2.41085   -0.02122   -0.73952
 28 O     2.41085   -0.02122   -0.73952
 29 O    -0.00000    0.00156   -0.04974
 30 O    -0.00000    0.00308    0.36575
 31 Sn    0.00000   -0.02722    0.75400
 32 Sn    0.00000   -0.09093    0.16978
 33 O    -0.98320   -0.06401    0.01621
 34 O     0.98320   -0.06401    0.01621
 35 O     0.00000   -0.06828   -0.52337
 36 O     0.00000   -0.01258   -0.04310
 37 Sn   -0.00000    0.13925   -0.01143
 38 Sn   -0.00000    0.05958    0.06066
 39 O     0.01956    0.01151   -0.02885
 40 O    -0.01956    0.01151   -0.02885
 41 O     0.00000   -0.06040    0.00069
 42 O     0.00000   -0.03105   -0.02347
 43 Sn    0.00000   -0.06539    0.02169
 44 Sn   -0.00000    0.25100   -0.14432
 45 O    -0.16384   -0.22149    0.49587
 46 O     0.16384   -0.22149    0.49587
 47 O     0.00000   -0.05252   -0.00868
 48 O     0.00000   -0.00258    1.40869
 49 Sn   -0.00000    0.01117   -2.36613
 50 Sn    0.00000   -0.00781    1.47388
 51 O    -2.41040    0.02260   -0.73821
 52 O     2.41040    0.02260   -0.73821
 53 O    -0.00000    0.00472    0.00209
 54 O     0.00000   -0.00098    0.31058
 55 Sn   -0.00000    0.02861    0.77374
 56 Sn   -0.00000    0.06793    0.20893
 57 O    -0.98772   -0.02191    0.05312
 58 O     0.98772   -0.02191    0.05312
 59 O    -0.00000    0.03238   -0.45651
 60 O     0.00000   -0.02382   -0.08657
 61 Sn   -0.00000    0.10476    0.09375
 62 Sn   -0.00000    0.01810    0.12748
 63 O     0.00342   -0.04095   -0.04311
 64 O    -0.00342   -0.04095   -0.04311
 65 O     0.00000   -0.09621   -0.19443
 66 O     0.00000   -0.07590   -0.06671
 67 Sn   -0.00000    0.11015    0.01806
 68 Sn   -0.00000    0.60231    0.25198
 69 O     0.01244   -0.11559    0.02680
 70 O    -0.01244   -0.11559    0.02680
 71 O     0.00000   -0.08874    0.02663
 72 N    -0.00000    0.36595    0.87561
 73 N    -0.00000    0.04270    0.28825
 74 O    -0.00000    2.76850   -4.27433

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.707588   26.101381    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.930496   26.894836    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.825885   24.320266    ( 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  22:05:01  -2.96   +inf  -455.487902    4      1      
iter:   2  22:06:48  -3.06  -2.73  -455.699249    5      1      
iter:   3  22:08:34  -3.75  -2.67  -455.514791    3      1      
iter:   4  22:10:20  -4.21  -3.21  -455.502529    3      1      
iter:   5  22:12:07  -4.22  -3.32  -455.491010    3      1      
iter:   6  22:13:53  -4.12  -3.55  -455.481860    2      1      
iter:   7  22:15:38  -4.83  -3.96  -455.482891    2      1      
iter:   8  22:17:24  -4.94  -4.00  -455.478592    2      1      
iter:   9  22:19:09  -5.44  -4.03  -455.478292    2      1      
iter:  10  22:20:55  -5.60  -4.10  -455.481616    2      1      
iter:  11  22:22:42  -6.24  -4.32  -455.480963    2      1      
iter:  12  22:24:28  -6.22  -4.49  -455.480467    2      1      
iter:  13  22:26:14  -6.48  -4.64  -455.480454    2      1      
iter:  14  22:28:00  -6.90  -4.80  -455.480643    2      1      
iter:  15  22:29:43  -7.34  -4.89  -455.480567    2      1      
iter:  16  22:31:25  -7.20  -4.98  -455.480725    2      1      
iter:  17  22:33:05  -7.37  -5.20  -455.480729    1      1      
iter:  18  22:34:47  -7.74  -5.25  -455.480698    2      1      

Converged after 18 iterations.

Dipole moment: (-61.884717, -51.449112, -0.437543) |e|*Ang

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

Kinetic:       +772.550504
Potential:     -736.539053
External:        +0.000000
XC:            -510.762706
Entropy (-ST):   -0.376876
Local:          +19.458995
--------------------------
Free energy:   -455.669136
Extrapolated:  -455.480698

Fermi level: -6.84218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14774    0.21223
  0   319     -7.14721    0.21218
  0   320     -6.82577    0.10202
  0   321     -6.75132    0.06384

  1   318     -7.16462    0.42744
  1   319     -7.14763    0.42443
  1   320     -6.75155    0.12790
  1   321     -6.71552    0.09771



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.40512
  1 Sn   -0.00000    0.00552   -2.39807
  2 Sn   -0.00000    0.00989    1.48238
  3 O    -2.38850   -0.00134   -0.72260
  4 O     2.38850   -0.00134   -0.72260
  5 O     0.00000   -0.00697   -0.01092
  6 O     0.00000   -0.00231    0.30707
  7 Sn    0.00000   -0.00022    0.75961
  8 Sn   -0.00000    0.01126    0.35437
  9 O    -0.92350    0.06946    0.01641
 10 O     0.92350    0.06946    0.01641
 11 O    -0.00000    0.00838   -0.41440
 12 O    -0.00000    0.01541    0.08083
 13 Sn    0.00000   -0.20966    0.15381
 14 Sn    0.00000   -0.07623    0.10317
 15 O    -0.00376    0.02435   -0.04889
 16 O     0.00376    0.02435   -0.04889
 17 O    -0.00000    0.04622    0.25666
 18 O    -0.00000    0.11712   -0.06926
 19 Sn    0.00000   -0.02042   -0.02638
 20 Ir    0.00000   -2.40101    3.23944
 21 O     0.74950   -0.46931   -0.74619
 22 O    -0.74950   -0.46931   -0.74619
 23 O    -0.00000    0.12189    0.01041
 24 O    -0.00000    0.00043    1.36884
 25 Sn    0.00000   -0.01674   -2.36039
 26 Sn    0.00000   -0.00201    1.43411
 27 O    -2.41095   -0.02123   -0.73971
 28 O     2.41095   -0.02123   -0.73971
 29 O    -0.00000    0.00154   -0.05038
 30 O    -0.00000    0.00304    0.36498
 31 Sn    0.00000   -0.02712    0.75502
 32 Sn    0.00000   -0.09080    0.17125
 33 O    -0.98333   -0.06428    0.01586
 34 O     0.98333   -0.06428    0.01586
 35 O     0.00000   -0.06812   -0.52443
 36 O     0.00000   -0.01246   -0.04489
 37 Sn   -0.00000    0.14136   -0.00630
 38 Sn   -0.00000    0.05858    0.06243
 39 O     0.01878    0.01139   -0.02977
 40 O    -0.01878    0.01139   -0.02977
 41 O     0.00000   -0.05823   -0.00348
 42 O     0.00000   -0.03013   -0.02390
 43 Sn    0.00000   -0.06442    0.02063
 44 Sn   -0.00000    0.24360   -0.14331
 45 O    -0.15528   -0.21636    0.50235
 46 O     0.15528   -0.21636    0.50235
 47 O     0.00000   -0.05097   -0.00718
 48 O     0.00000   -0.00255    1.40860
 49 Sn   -0.00000    0.01117   -2.36498
 50 Sn    0.00000   -0.00781    1.47485
 51 O    -2.41050    0.02260   -0.73840
 52 O     2.41050    0.02260   -0.73840
 53 O    -0.00000    0.00476    0.00145
 54 O     0.00000   -0.00091    0.30992
 55 Sn   -0.00000    0.02841    0.77462
 56 Sn   -0.00000    0.06766    0.20980
 57 O    -0.98771   -0.02178    0.05270
 58 O     0.98771   -0.02178    0.05270
 59 O    -0.00000    0.03255   -0.45723
 60 O     0.00000   -0.02352   -0.08709
 61 Sn   -0.00000    0.10246    0.09586
 62 Sn   -0.00000    0.01720    0.12680
 63 O     0.00297   -0.04013   -0.04332
 64 O    -0.00297   -0.04013   -0.04332
 65 O     0.00000   -0.09487   -0.19475
 66 O     0.00000   -0.07437   -0.06565
 67 Sn   -0.00000    0.10661    0.01691
 68 Sn   -0.00000    0.59590    0.25837
 69 O     0.01413   -0.11366    0.02620
 70 O    -0.01413   -0.11366    0.02620
 71 O     0.00000   -0.08794    0.02721
 72 N    -0.00000    0.39498    0.80379
 73 N    -0.00000    0.01429    0.34243
 74 O    -0.00000    2.77438   -4.27198

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.710335   26.101680    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.932867   26.893737    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.824303   24.327962    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:47:20  -3.86   +inf  -455.428518    3      1      
iter:   2  22:49:06  -4.23  -3.33  -455.472517    3      1      
iter:   3  22:50:52  -4.91  -3.32  -455.445984    3      1      
iter:   4  22:52:39  -4.90  -3.93  -455.441485    2      1      
iter:   5  22:54:25  -5.80  -4.05  -455.444719    2      1      
iter:   6  22:56:12  -5.77  -4.26  -455.443857    2      1      
iter:   7  22:57:57  -5.82  -4.48  -455.443117    2      1      
iter:   8  22:59:43  -6.22  -4.53  -455.443635    2      1      
iter:   9  23:01:30  -6.61  -4.71  -455.443649    2      1      
iter:  10  23:03:16  -6.75  -4.78  -455.443374    2      1      
iter:  11  23:05:03  -6.99  -5.07  -455.443362    2      1      
iter:  12  23:06:49  -7.50  -5.14  -455.443342    2      1      

Converged after 12 iterations.

Dipole moment: (-61.884611, -51.446087, -0.437914) |e|*Ang

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

Kinetic:       +772.609245
Potential:     -736.572453
External:        +0.000000
XC:            -510.750965
Entropy (-ST):   -0.378452
Local:          +19.460058
--------------------------
Free energy:   -455.632568
Extrapolated:  -455.443342

Fermi level: -6.84260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.14799    0.21221
  0   319     -7.14747    0.21216
  0   320     -6.82592    0.10186
  0   321     -6.75200    0.06396

  1   318     -7.16489    0.42741
  1   319     -7.14787    0.42440
  1   320     -6.75224    0.12814
  1   321     -6.71629    0.09797



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.40468
  1 Sn   -0.00000    0.00551   -2.39788
  2 Sn   -0.00000    0.00990    1.48165
  3 O    -2.38771   -0.00134   -0.72277
  4 O     2.38771   -0.00134   -0.72277
  5 O     0.00000   -0.00699   -0.01160
  6 O     0.00000   -0.00232    0.30644
  7 Sn    0.00000   -0.00016    0.76004
  8 Sn   -0.00000    0.01132    0.35506
  9 O    -0.92366    0.06947    0.01600
 10 O     0.92366    0.06947    0.01600
 11 O    -0.00000    0.00825   -0.41512
 12 O    -0.00000    0.01523    0.08074
 13 Sn    0.00000   -0.20924    0.15324
 14 Sn    0.00000   -0.07539    0.10327
 15 O    -0.00411    0.02410   -0.04887
 16 O     0.00411    0.02410   -0.04887
 17 O    -0.00000    0.04760    0.25459
 18 O    -0.00000    0.11554   -0.06887
 19 Sn    0.00000   -0.01942   -0.02347
 20 Ir    0.00000   -2.39952    3.23182
 21 O     0.73707   -0.45800   -0.72606
 22 O    -0.73707   -0.45800   -0.72606
 23 O    -0.00000    0.12077    0.01059
 24 O    -0.00000    0.00043    1.36839
 25 Sn    0.00000   -0.01673   -2.36019
 26 Sn    0.00000   -0.00201    1.43340
 27 O    -2.41016   -0.02123   -0.73988
 28 O     2.41016   -0.02123   -0.73988
 29 O    -0.00000    0.00154   -0.05108
 30 O    -0.00000    0.00304    0.36433
 31 Sn    0.00000   -0.02709    0.75563
 32 Sn    0.00000   -0.09084    0.17227
 33 O    -0.98347   -0.06436    0.01541
 34 O     0.98347   -0.06436    0.01541
 35 O     0.00000   -0.06804   -0.52522
 36 O     0.00000   -0.01238   -0.04585
 37 Sn   -0.00000    0.14145   -0.00457
 38 Sn   -0.00000    0.05816    0.06311
 39 O     0.01827    0.01128   -0.03019
 40 O    -0.01827    0.01128   -0.03019
 41 O     0.00000   -0.05723   -0.00499
 42 O     0.00000   -0.02967   -0.02332
 43 Sn    0.00000   -0.06356    0.02194
 44 Sn   -0.00000    0.24007   -0.14092
 45 O    -0.15161   -0.21373    0.50677
 46 O     0.15161   -0.21373    0.50677
 47 O     0.00000   -0.05036   -0.00659
 48 O     0.00000   -0.00255    1.40816
 49 Sn   -0.00000    0.01116   -2.36479
 50 Sn    0.00000   -0.00781    1.47412
 51 O    -2.40972    0.02260   -0.73857
 52 O     2.40972    0.02260   -0.73857
 53 O    -0.00000    0.00478    0.00075
 54 O     0.00000   -0.00091    0.30932
 55 Sn   -0.00000    0.02832    0.77508
 56 Sn   -0.00000    0.06763    0.21053
 57 O    -0.98781   -0.02172    0.05223
 58 O     0.98781   -0.02172    0.05223
 59 O    -0.00000    0.03261   -0.45785
 60 O     0.00000   -0.02340   -0.08738
 61 Sn   -0.00000    0.10136    0.09666
 62 Sn   -0.00000    0.01676    0.12638
 63 O     0.00269   -0.03968   -0.04336
 64 O    -0.00269   -0.03968   -0.04336
 65 O     0.00000   -0.09421   -0.19425
 66 O     0.00000   -0.07336   -0.06445
 67 Sn   -0.00000    0.10506    0.01680
 68 Sn   -0.00000    0.59283    0.26295
 69 O     0.01487   -0.11281    0.02634
 70 O    -0.01487   -0.11281    0.02634
 71 O     0.00000   -0.08740    0.02700
 72 N    -0.00000    0.45835    0.70608
 73 N     0.00000   -0.07226    0.45108
 74 O    -0.00000    2.75800   -4.32843

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.715788   26.106063    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.931767   26.889544    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.821195   24.345849    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:24:55  -3.10   +inf  -455.343304    4      1      
iter:   2  23:26:41  -3.43  -2.95  -455.447664    4      1      
iter:   3  23:28:28  -4.13  -2.96  -455.375284    3      1      
iter:   4  23:30:14  -4.66  -3.43  -455.371836    2      1      
iter:   5  23:32:00  -4.51  -3.49  -455.363387    2      1      
iter:   6  23:33:48  -4.53  -3.81  -455.359364    2      1      
iter:   7  23:35:35  -4.95  -4.09  -455.358316    2      1      
iter:   8  23:37:21  -5.28  -4.19  -455.357746    2      1      
iter:   9  23:39:07  -5.74  -4.37  -455.359487    2      1      
iter:  10  23:40:52  -6.30  -4.40  -455.358909    2      1      
iter:  11  23:42:38  -6.29  -4.49  -455.358389    2      1      
iter:  12  23:44:25  -6.36  -4.69  -455.358573    2      1      
iter:  13  23:46:12  -6.80  -4.85  -455.358539    2      1      
iter:  14  23:47:58  -7.41  -5.00  -455.358625    2      1      

Converged after 14 iterations.

Dipole moment: (-61.884302, -51.463870, -0.440265) |e|*Ang

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

Kinetic:       +772.724440
Potential:     -736.635098
External:        +0.000000
XC:            -510.717888
Entropy (-ST):   -0.381919
Local:          +19.460881
--------------------------
Free energy:   -455.549585
Extrapolated:  -455.358625

Fermi level: -6.84450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15007    0.21223
  0   319     -7.14954    0.21218
  0   320     -6.82749    0.10168
  0   321     -6.75407    0.06404

  1   318     -7.16695    0.42744
  1   319     -7.14996    0.42443
  1   320     -6.75431    0.12830
  1   321     -6.71959    0.09905



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.40506
  1 Sn   -0.00000    0.00551   -2.39783
  2 Sn   -0.00000    0.00991    1.48204
  3 O    -2.38755   -0.00134   -0.72317
  4 O     2.38755   -0.00134   -0.72317
  5 O     0.00000   -0.00701   -0.01229
  6 O     0.00000   -0.00234    0.30574
  7 Sn    0.00000   -0.00007    0.76068
  8 Sn   -0.00000    0.01142    0.35545
  9 O    -0.92380    0.06945    0.01572
 10 O     0.92380    0.06945    0.01572
 11 O    -0.00000    0.00796   -0.41591
 12 O    -0.00000    0.01491    0.08081
 13 Sn    0.00000   -0.20893    0.15300
 14 Sn    0.00000   -0.07357    0.10370
 15 O    -0.00458    0.02354   -0.04862
 16 O     0.00458    0.02354   -0.04862
 17 O    -0.00000    0.04830    0.25483
 18 O    -0.00000    0.11220   -0.06897
 19 Sn    0.00000   -0.01755   -0.01977
 20 Ir    0.00000   -2.38676    3.20610
 21 O     0.71131   -0.43375   -0.69244
 22 O    -0.71131   -0.43375   -0.69244
 23 O    -0.00000    0.11821    0.01041
 24 O    -0.00000    0.00043    1.36877
 25 Sn    0.00000   -0.01670   -2.36014
 26 Sn    0.00000   -0.00202    1.43380
 27 O    -2.41000   -0.02123   -0.74029
 28 O     2.41000   -0.02123   -0.74029
 29 O    -0.00000    0.00154   -0.05178
 30 O    -0.00000    0.00303    0.36359
 31 Sn    0.00000   -0.02699    0.75652
 32 Sn    0.00000   -0.09086    0.17341
 33 O    -0.98355   -0.06450    0.01503
 34 O     0.98355   -0.06450    0.01503
 35 O     0.00000   -0.06782   -0.52615
 36 O     0.00000   -0.01210   -0.04732
 37 Sn   -0.00000    0.14214   -0.00022
 38 Sn   -0.00000    0.05695    0.06426
 39 O     0.01738    0.01115   -0.03088
 40 O    -0.01738    0.01115   -0.03088
 41 O     0.00000   -0.05519   -0.00860
 42 O     0.00000   -0.02877   -0.02388
 43 Sn    0.00000   -0.06201    0.02272
 44 Sn   -0.00000    0.23294   -0.13870
 45 O    -0.14499   -0.21077    0.51046
 46 O     0.14499   -0.21077    0.51046
 47 O     0.00000   -0.04871   -0.00588
 48 O     0.00000   -0.00257    1.40854
 49 Sn   -0.00000    0.01114   -2.36473
 50 Sn    0.00000   -0.00781    1.47448
 51 O    -2.40956    0.02261   -0.73898
 52 O     2.40956    0.02261   -0.73898
 53 O    -0.00000    0.00479    0.00008
 54 O     0.00000   -0.00087    0.30867
 55 Sn   -0.00000    0.02811    0.77579
 56 Sn   -0.00000    0.06750    0.21101
 57 O    -0.98786   -0.02157    0.05187
 58 O     0.98786   -0.02157    0.05187
 59 O    -0.00000    0.03272   -0.45846
 60 O     0.00000   -0.02325   -0.08741
 61 Sn   -0.00000    0.09882    0.09766
 62 Sn   -0.00000    0.01607    0.12521
 63 O     0.00230   -0.03876   -0.04356
 64 O    -0.00230   -0.03876   -0.04356
 65 O     0.00000   -0.09235   -0.19318
 66 O     0.00000   -0.07113   -0.06351
 67 Sn   -0.00000    0.10183    0.01728
 68 Sn   -0.00000    0.58408    0.26944
 69 O     0.01627   -0.11075    0.02569
 70 O    -0.01627   -0.11075    0.02569
 71 O     0.00000   -0.08629    0.02660
 72 N    -0.00000    0.62816    0.49032
 73 N     0.00000   -0.24409    0.63653
 74 O    -0.00000    2.70970   -4.36399

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.720721   26.111128    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.927741   26.885138    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.818017   24.362636    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:04:50  -3.09   +inf  -455.265425    4      1      
iter:   2  00:06:35  -3.30  -2.88  -455.394145    4      1      
iter:   3  00:08:21  -3.97  -2.87  -455.300060    3      1      
iter:   4  00:10:06  -4.42  -3.35  -455.293383    3      1      
iter:   5  00:11:52  -4.45  -3.45  -455.284853    2      1      
iter:   6  00:13:38  -4.45  -3.71  -455.279157    2      1      
iter:   7  00:15:24  -4.94  -4.09  -455.278477    2      1      
iter:   8  00:17:11  -5.19  -4.16  -455.275654    2      1      
iter:   9  00:18:58  -5.72  -4.13  -455.278454    2      1      
iter:  10  00:20:45  -5.89  -4.37  -455.278472    2      1      
iter:  11  00:22:32  -6.42  -4.48  -455.278058    2      1      
iter:  12  00:24:19  -6.40  -4.65  -455.277972    2      1      
iter:  13  00:26:07  -6.65  -4.79  -455.277739    2      1      
iter:  14  00:27:55  -7.14  -4.84  -455.278147    2      1      
iter:  15  00:29:41  -7.41  -4.98  -455.277995    2      1      

Converged after 15 iterations.

Dipole moment: (-61.884024, -51.495819, -0.442328) |e|*Ang

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

Kinetic:       +772.717959
Potential:     -736.604332
External:        +0.000000
XC:            -510.657022
Entropy (-ST):   -0.385804
Local:          +19.458301
--------------------------
Free energy:   -455.470897
Extrapolated:  -455.277995

Fermi level: -6.84641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15146    0.21218
  0   319     -7.15115    0.21215
  0   320     -6.82910    0.10152
  0   321     -6.75620    0.06414

  1   318     -7.16855    0.42739
  1   319     -7.15156    0.42438
  1   320     -6.75645    0.12850
  1   321     -6.72333    0.10047



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.40492
  1 Sn   -0.00000    0.00552   -2.39778
  2 Sn   -0.00000    0.00991    1.48292
  3 O    -2.38770   -0.00134   -0.72306
  4 O     2.38770   -0.00134   -0.72306
  5 O     0.00000   -0.00704   -0.01233
  6 O     0.00000   -0.00237    0.30547
  7 Sn    0.00000    0.00001    0.76119
  8 Sn   -0.00000    0.01152    0.35572
  9 O    -0.92389    0.06946    0.01578
 10 O     0.92389    0.06946    0.01578
 11 O    -0.00000    0.00770   -0.41630
 12 O    -0.00000    0.01462    0.08108
 13 Sn    0.00000   -0.20860    0.15297
 14 Sn    0.00000   -0.07192    0.10388
 15 O    -0.00489    0.02306   -0.04830
 16 O     0.00489    0.02306   -0.04830
 17 O    -0.00000    0.04863    0.25476
 18 O    -0.00000    0.10935   -0.06932
 19 Sn    0.00000   -0.01582   -0.01693
 20 Ir    0.00000   -2.36640    3.15584
 21 O     0.68911   -0.41280   -0.66511
 22 O    -0.68911   -0.41280   -0.66511
 23 O    -0.00000    0.11588    0.00966
 24 O    -0.00000    0.00043    1.36862
 25 Sn    0.00000   -0.01671   -2.36007
 26 Sn    0.00000   -0.00202    1.43471
 27 O    -2.41014   -0.02123   -0.74018
 28 O     2.41014   -0.02123   -0.74018
 29 O    -0.00000    0.00154   -0.05182
 30 O    -0.00000    0.00302    0.36326
 31 Sn    0.00000   -0.02690    0.75724
 32 Sn    0.00000   -0.09084    0.17433
 33 O    -0.98358   -0.06464    0.01500
 34 O     0.98358   -0.06464    0.01500
 35 O     0.00000   -0.06763   -0.52667
 36 O     0.00000   -0.01189   -0.04834
 37 Sn   -0.00000    0.14318    0.00345
 38 Sn   -0.00000    0.05579    0.06510
 39 O     0.01665    0.01105   -0.03135
 40 O    -0.01665    0.01105   -0.03135
 41 O     0.00000   -0.05341   -0.01166
 42 O     0.00000   -0.02807   -0.02444
 43 Sn    0.00000   -0.06090    0.02243
 44 Sn   -0.00000    0.22692   -0.13857
 45 O    -0.13946   -0.20848    0.51267
 46 O     0.13946   -0.20848    0.51267
 47 O     0.00000   -0.04735   -0.00535
 48 O     0.00000   -0.00257    1.40840
 49 Sn   -0.00000    0.01114   -2.36465
 50 Sn    0.00000   -0.00782    1.47534
 51 O    -2.40971    0.02261   -0.73886
 52 O     2.40971    0.02261   -0.73886
 53 O    -0.00000    0.00482    0.00004
 54 O     0.00000   -0.00084    0.30842
 55 Sn   -0.00000    0.02793    0.77643
 56 Sn   -0.00000    0.06735    0.21130
 57 O    -0.98787   -0.02145    0.05185
 58 O     0.98787   -0.02145    0.05185
 59 O    -0.00000    0.03284   -0.45870
 60 O     0.00000   -0.02311   -0.08715
 61 Sn   -0.00000    0.09647    0.09830
 62 Sn   -0.00000    0.01552    0.12390
 63 O     0.00200   -0.03799   -0.04362
 64 O    -0.00200   -0.03799   -0.04362
 65 O     0.00000   -0.09057   -0.19198
 66 O     0.00000   -0.06920   -0.06287
 67 Sn   -0.00000    0.09903    0.01722
 68 Sn   -0.00000    0.57471    0.27276
 69 O     0.01749   -0.10892    0.02464
 70 O    -0.01749   -0.10892    0.02464
 71 O     0.00000   -0.08524    0.02610
 72 N    -0.00000    0.66448    0.40784
 73 N     0.00000   -0.26721    0.72898
 74 O    -0.00000    2.70551   -4.42888

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O     O               
        O Sn  O    Sn   O         
            O   OSn   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    1.724143   26.117676    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.921464   26.881585    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.818021   24.373699    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:47:13  -3.23   +inf  -455.214269    3      1      
iter:   2  00:48:59  -3.67  -3.17  -455.276516    3      1      
iter:   3  00:50:46  -4.19  -3.17  -455.237157    3      1      
iter:   4  00:52:33  -4.63  -3.73  -455.235322    2      1      
iter:   5  00:54:19  -4.76  -3.82  -455.233001    2      1      
iter:   6  00:56:05  -4.90  -4.12  -455.231524    2      1      
iter:   7  00:57:51  -5.25  -4.30  -455.231397    2      1      
iter:   8  00:59:37  -5.51  -4.38  -455.231095    2      1      
iter:   9  01:01:24  -6.04  -4.55  -455.231909    2      1      
iter:  10  01:03:11  -6.54  -4.67  -455.231662    2      1      
iter:  11  01:04:58  -6.86  -4.78  -455.231538    2      1      
iter:  12  01:06:45  -7.10  -4.94  -455.231588    2      1      
iter:  13  01:08:31  -7.34  -5.06  -455.231660    2      1      
iter:  14  01:10:13  -7.58  -5.16  -455.231720    2      1      

Converged after 14 iterations.

Dipole moment: (-61.883893, -51.521099, -0.445090) |e|*Ang

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

Kinetic:       +772.715593
Potential:     -736.595919
External:        +0.000000
XC:            -510.614255
Entropy (-ST):   -0.387819
Local:          +19.456771
--------------------------
Free energy:   -455.425630
Extrapolated:  -455.231720

Fermi level: -6.84841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15348    0.21218
  0   319     -7.15165    0.21200
  0   320     -6.83116    0.10155
  0   321     -6.75773    0.06392

  1   318     -7.17086    0.42744
  1   319     -7.15390    0.42444
  1   320     -6.75798    0.12807
  1   321     -6.72704    0.10180



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.40497
  1 Sn   -0.00000    0.00552   -2.39662
  2 Sn   -0.00000    0.00992    1.48352
  3 O    -2.38776   -0.00134   -0.72288
  4 O     2.38776   -0.00134   -0.72288
  5 O     0.00000   -0.00705   -0.01260
  6 O     0.00000   -0.00238    0.30530
  7 Sn    0.00000    0.00006    0.76134
  8 Sn   -0.00000    0.01159    0.35591
  9 O    -0.92389    0.06941    0.01574
 10 O     0.92389    0.06941    0.01574
 11 O    -0.00000    0.00755   -0.41646
 12 O    -0.00000    0.01449    0.08084
 13 Sn    0.00000   -0.20799    0.15298
 14 Sn    0.00000   -0.07098    0.10391
 15 O    -0.00513    0.02274   -0.04801
 16 O     0.00513    0.02274   -0.04801
 17 O    -0.00000    0.04751    0.25366
 18 O    -0.00000    0.10771   -0.06879
 19 Sn    0.00000   -0.01459   -0.01481
 20 Ir    0.00000   -2.34395    3.12294
 21 O     0.67353   -0.39892   -0.64665
 22 O    -0.67353   -0.39892   -0.64665
 23 O    -0.00000    0.11430    0.00879
 24 O    -0.00000    0.00043    1.36868
 25 Sn    0.00000   -0.01672   -2.35888
 26 Sn    0.00000   -0.00202    1.43532
 27 O    -2.41021   -0.02124   -0.74001
 28 O     2.41021   -0.02124   -0.74001
 29 O    -0.00000    0.00154   -0.05210
 30 O    -0.00000    0.00302    0.36307
 31 Sn    0.00000   -0.02685    0.75750
 32 Sn    0.00000   -0.09086    0.17476
 33 O    -0.98354   -0.06467    0.01491
 34 O     0.98354   -0.06467    0.01491
 35 O     0.00000   -0.06752   -0.52688
 36 O     0.00000   -0.01176   -0.04887
 37 Sn   -0.00000    0.14361    0.00566
 38 Sn   -0.00000    0.05509    0.06554
 39 O     0.01626    0.01102   -0.03148
 40 O    -0.01626    0.01102   -0.03148
 41 O     0.00000   -0.05235   -0.01326
 42 O     0.00000   -0.02775   -0.02474
 43 Sn    0.00000   -0.06057    0.02241
 44 Sn   -0.00000    0.22375   -0.13828
 45 O    -0.13695   -0.20823    0.51356
 46 O     0.13695   -0.20823    0.51356
 47 O     0.00000   -0.04689   -0.00548
 48 O     0.00000   -0.00255    1.40845
 49 Sn   -0.00000    0.01115   -2.36347
 50 Sn    0.00000   -0.00783    1.47594
 51 O    -2.40977    0.02261   -0.73869
 52 O     2.40977    0.02261   -0.73869
 53 O    -0.00000    0.00482   -0.00025
 54 O     0.00000   -0.00083    0.30828
 55 Sn   -0.00000    0.02782    0.77667
 56 Sn   -0.00000    0.06727    0.21137
 57 O    -0.98786   -0.02138    0.05180
 58 O     0.98786   -0.02138    0.05180
 59 O    -0.00000    0.03289   -0.45877
 60 O     0.00000   -0.02305   -0.08691
 61 Sn   -0.00000    0.09508    0.09879
 62 Sn   -0.00000    0.01525    0.12302
 63 O     0.00194   -0.03755   -0.04352
 64 O    -0.00194   -0.03755   -0.04352
 65 O     0.00000   -0.08957   -0.19094
 66 O     0.00000   -0.06802   -0.06234
 67 Sn   -0.00000    0.09738    0.01751
 68 Sn   -0.00000    0.56851    0.27473
 69 O     0.01800   -0.10790    0.02429
 70 O    -0.01800   -0.10790    0.02429
 71 O     0.00000   -0.08410    0.02565
 72 N    -0.00000    0.66361    0.43654
 73 N     0.00000   -0.24694    0.78667
 74 O    -0.00000    2.67156   -4.47688

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.726197   26.126108    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.912569   26.878570    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.819355   24.380736    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:22:30  -3.20   +inf  -455.192201    3      1      
iter:   2  01:24:16  -3.73  -3.30  -455.239214    3      1      
iter:   3  01:26:01  -4.19  -3.28  -455.210168    3      1      
iter:   4  01:27:47  -4.46  -3.92  -455.205680    2      1      
iter:   5  01:29:33  -4.81  -4.12  -455.206951    2      1      
iter:   6  01:31:19  -4.96  -4.29  -455.206481    2      1      
iter:   7  01:33:06  -5.34  -4.23  -455.207337    2      1      
iter:   8  01:34:52  -5.80  -4.46  -455.207844    2      1      
iter:   9  01:36:39  -6.10  -4.75  -455.208184    2      1      
iter:  10  01:38:26  -6.49  -4.76  -455.207641    2      1      
iter:  11  01:40:13  -6.94  -4.96  -455.207760    2      1      
iter:  12  01:42:01  -7.35  -5.11  -455.207686    1      1      
iter:  13  01:43:43  -7.73  -5.23  -455.207725    2      1      

Converged after 13 iterations.

Dipole moment: (-61.883824, -51.551582, -0.448836) |e|*Ang

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

Kinetic:       +772.619587
Potential:     -736.514507
External:        +0.000000
XC:            -510.573528
Entropy (-ST):   -0.389438
Local:          +19.455443
--------------------------
Free energy:   -455.402444
Extrapolated:  -455.207725

Fermi level: -6.85187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15650    0.21214
  0   319     -7.15376    0.21187
  0   320     -6.83455    0.10151
  0   321     -6.76045    0.06359

  1   318     -7.17388    0.42737
  1   319     -7.15691    0.42436
  1   320     -6.76069    0.12739
  1   321     -6.73253    0.10340



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.40488
  1 Sn   -0.00000    0.00552   -2.39706
  2 Sn   -0.00000    0.00992    1.48312
  3 O    -2.38775   -0.00134   -0.72294
  4 O     2.38775   -0.00134   -0.72294
  5 O     0.00000   -0.00706   -0.01246
  6 O     0.00000   -0.00239    0.30532
  7 Sn   -0.00000    0.00010    0.76115
  8 Sn   -0.00000    0.01164    0.35602
  9 O    -0.92384    0.06935    0.01567
 10 O     0.92384    0.06935    0.01567
 11 O    -0.00000    0.00747   -0.41651
 12 O    -0.00000    0.01438    0.08025
 13 Sn    0.00000   -0.20721    0.15265
 14 Sn    0.00000   -0.07051    0.10366
 15 O    -0.00529    0.02251   -0.04802
 16 O     0.00529    0.02251   -0.04802
 17 O    -0.00000    0.04648    0.24820
 18 O    -0.00000    0.10684   -0.06910
 19 Sn    0.00000   -0.01398   -0.01257
 20 Ir    0.00000   -2.33249    3.13031
 21 O     0.66150   -0.38899   -0.63357
 22 O    -0.66150   -0.38899   -0.63357
 23 O    -0.00000    0.11323    0.00793
 24 O    -0.00000    0.00043    1.36860
 25 Sn    0.00000   -0.01672   -2.35933
 26 Sn    0.00000   -0.00202    1.43493
 27 O    -2.41019   -0.02124   -0.74008
 28 O     2.41019   -0.02124   -0.74008
 29 O    -0.00000    0.00155   -0.05197
 30 O    -0.00000    0.00303    0.36307
 31 Sn    0.00000   -0.02685    0.75739
 32 Sn    0.00000   -0.09091    0.17490
 33 O    -0.98347   -0.06465    0.01480
 34 O     0.98347   -0.06465    0.01480
 35 O     0.00000   -0.06745   -0.52699
 36 O     0.00000   -0.01167   -0.04925
 37 Sn   -0.00000    0.14360    0.00645
 38 Sn   -0.00000    0.05477    0.06582
 39 O     0.01598    0.01105   -0.03173
 40 O    -0.01598    0.01105   -0.03173
 41 O     0.00000   -0.05170   -0.01418
 42 O     0.00000   -0.02753   -0.02514
 43 Sn    0.00000   -0.06022    0.02314
 44 Sn   -0.00000    0.22249   -0.13756
 45 O    -0.13545   -0.20811    0.51421
 46 O     0.13545   -0.20811    0.51421
 47 O     0.00000   -0.04666   -0.00616
 48 O     0.00000   -0.00254    1.40837
 49 Sn   -0.00000    0.01115   -2.36392
 50 Sn    0.00000   -0.00782    1.47553
 51 O    -2.40976    0.02262   -0.73876
 52 O     2.40976    0.02262   -0.73876
 53 O    -0.00000    0.00482   -0.00011
 54 O     0.00000   -0.00084    0.30830
 55 Sn   -0.00000    0.02778    0.77648
 56 Sn   -0.00000    0.06728    0.21132
 57 O    -0.98784   -0.02134    0.05172
 58 O     0.98784   -0.02134    0.05172
 59 O    -0.00000    0.03290   -0.45879
 60 O     0.00000   -0.02303   -0.08687
 61 Sn   -0.00000    0.09434    0.09913
 62 Sn   -0.00000    0.01509    0.12248
 63 O     0.00194   -0.03732   -0.04355
 64 O    -0.00194   -0.03732   -0.04355
 65 O     0.00000   -0.08917   -0.19061
 66 O     0.00000   -0.06742   -0.06237
 67 Sn   -0.00000    0.09654    0.01763
 68 Sn   -0.00000    0.56584    0.27785
 69 O     0.01821   -0.10744    0.02362
 70 O    -0.01821   -0.10744    0.02362
 71 O     0.00000   -0.08356    0.02474
 72 N    -0.00000    0.63796    0.41661
 73 N     0.00000   -0.26159    0.81274
 74 O    -0.00000    2.64392   -4.54827

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.727164   26.134719    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.902872   26.876027    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.822648   24.383707    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:57:40  -3.24   +inf  -455.203690    2      1      
iter:   2  01:59:26  -3.91  -3.82  -455.212385    3      1      
iter:   3  02:01:12  -4.33  -3.86  -455.206450    2      1      
iter:   4  02:03:00  -4.61  -4.22  -455.208892    2      1      
iter:   5  02:04:47  -4.69  -4.19  -455.207036    2      1      
iter:   6  02:06:32  -5.29  -4.46  -455.207043    1      1      
iter:   7  02:08:18  -5.75  -4.45  -455.207313    2      1      
iter:   8  02:10:04  -5.87  -4.56  -455.208105    1      1      
iter:   9  02:11:50  -6.20  -4.65  -455.207425    2      1      
iter:  10  02:13:37  -6.41  -4.89  -455.207659    2      1      
iter:  11  02:15:23  -7.01  -5.08  -455.207656    2      1      
iter:  12  02:17:10  -7.10  -5.16  -455.207389    2      1      
iter:  13  02:18:53  -7.56  -5.14  -455.207556    2      1      

Converged after 13 iterations.

Dipole moment: (-61.883846, -51.576931, -0.453000) |e|*Ang

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

Kinetic:       +772.526846
Potential:     -736.450352
External:        +0.000000
XC:            -510.543622
Entropy (-ST):   -0.389638
Local:          +19.454391
--------------------------
Free energy:   -455.402375
Extrapolated:  -455.207556

Fermi level: -6.85538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.15977    0.21211
  0   319     -7.15711    0.21185
  0   320     -6.83815    0.10156
  0   321     -6.76277    0.06305

  1   318     -7.17717    0.42733
  1   319     -7.16018    0.42431
  1   320     -6.76301    0.12631
  1   321     -6.73783    0.10482



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.40445
  1 Sn   -0.00000    0.00552   -2.39654
  2 Sn   -0.00000    0.00992    1.48339
  3 O    -2.38784   -0.00134   -0.72232
  4 O     2.38784   -0.00134   -0.72232
  5 O     0.00000   -0.00706   -0.01190
  6 O     0.00000   -0.00239    0.30566
  7 Sn   -0.00000    0.00011    0.76132
  8 Sn   -0.00000    0.01166    0.35659
  9 O    -0.92370    0.06926    0.01585
 10 O     0.92370    0.06926    0.01585
 11 O    -0.00000    0.00747   -0.41634
 12 O    -0.00000    0.01442    0.07944
 13 Sn    0.00000   -0.20639    0.15261
 14 Sn    0.00000   -0.07048    0.10351
 15 O    -0.00549    0.02236   -0.04793
 16 O     0.00549    0.02236   -0.04793
 17 O    -0.00000    0.04457    0.24514
 18 O    -0.00000    0.10678   -0.06884
 19 Sn    0.00000   -0.01411   -0.01219
 20 Ir    0.00000   -2.31950    3.14046
 21 O     0.65558   -0.38453   -0.62935
 22 O    -0.65558   -0.38453   -0.62935
 23 O    -0.00000    0.11268    0.00716
 24 O    -0.00000    0.00043    1.36818
 25 Sn    0.00000   -0.01672   -2.35879
 26 Sn    0.00000   -0.00202    1.43520
 27 O    -2.41029   -0.02124   -0.73945
 28 O     2.41029   -0.02124   -0.73945
 29 O    -0.00000    0.00155   -0.05142
 30 O    -0.00000    0.00305    0.36341
 31 Sn    0.00000   -0.02686    0.75757
 32 Sn    0.00000   -0.09098    0.17519
 33 O    -0.98332   -0.06457    0.01500
 34 O     0.98332   -0.06457    0.01500
 35 O     0.00000   -0.06742   -0.52683
 36 O     0.00000   -0.01161   -0.04914
 37 Sn   -0.00000    0.14321    0.00646
 38 Sn   -0.00000    0.05465    0.06581
 39 O     0.01587    0.01111   -0.03164
 40 O    -0.01587    0.01111   -0.03164
 41 O     0.00000   -0.05158   -0.01426
 42 O     0.00000   -0.02765   -0.02529
 43 Sn    0.00000   -0.06005    0.02316
 44 Sn   -0.00000    0.22307   -0.13753
 45 O    -0.13629   -0.20975    0.51270
 46 O     0.13629   -0.20975    0.51270
 47 O     0.00000   -0.04700   -0.00703
 48 O     0.00000   -0.00254    1.40793
 49 Sn   -0.00000    0.01115   -2.36340
 50 Sn    0.00000   -0.00782    1.47580
 51 O    -2.40985    0.02262   -0.73813
 52 O     2.40985    0.02262   -0.73813
 53 O    -0.00000    0.00482    0.00044
 54 O     0.00000   -0.00086    0.30864
 55 Sn   -0.00000    0.02778    0.77665
 56 Sn   -0.00000    0.06733    0.21158
 57 O    -0.98777   -0.02134    0.05194
 58 O     0.98777   -0.02134    0.05194
 59 O    -0.00000    0.03287   -0.45864
 60 O     0.00000   -0.02309   -0.08670
 61 Sn   -0.00000    0.09423    0.09907
 62 Sn   -0.00000    0.01520    0.12244
 63 O     0.00196   -0.03729   -0.04350
 64 O    -0.00196   -0.03729   -0.04350
 65 O     0.00000   -0.08917   -0.19036
 66 O     0.00000   -0.06723   -0.06227
 67 Sn   -0.00000    0.09642    0.01779
 68 Sn   -0.00000    0.56449    0.27792
 69 O     0.01813   -0.10753    0.02323
 70 O    -0.01813   -0.10753    0.02323
 71 O     0.00000   -0.08301    0.02415
 72 N    -0.00000    0.61374    0.44339
 73 N     0.00000   -0.22662    0.76729
 74 O    -0.00000    2.59563   -4.59081

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.727947   26.143353    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.892556   26.873286    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.823854   24.386993    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:14  -3.22   +inf  -455.191888    2      1      
iter:   2  02:36:59  -3.85  -3.53  -455.212453    3      1      
iter:   3  02:38:46  -4.27  -3.56  -455.198712    3      1      
iter:   4  02:40:32  -4.58  -4.10  -455.201042    2      1      
iter:   5  02:42:17  -4.63  -4.14  -455.198439    2      1      
iter:   6  02:44:03  -5.24  -4.24  -455.198647    2      1      
iter:   7  02:45:49  -5.51  -4.27  -455.199599    2      1      
iter:   8  02:47:35  -5.80  -4.64  -455.199993    2      1      
iter:   9  02:49:21  -6.11  -4.70  -455.199969    2      1      
iter:  10  02:51:07  -6.41  -4.76  -455.200014    2      1      
iter:  11  02:52:54  -6.53  -4.93  -455.199791    2      1      
iter:  12  02:54:41  -7.15  -5.15  -455.199736    2      1      
iter:  13  02:56:23  -7.48  -5.24  -455.199794    2      1      

Converged after 13 iterations.

Dipole moment: (-61.883805, -51.618982, -0.457929) |e|*Ang

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

Kinetic:       +772.332783
Potential:     -736.297810
External:        +0.000000
XC:            -510.493598
Entropy (-ST):   -0.390269
Local:          +19.453967
--------------------------
Free energy:   -455.394928
Extrapolated:  -455.199794

Fermi level: -6.85940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.16412    0.21215
  0   319     -7.16016    0.21176
  0   320     -6.84225    0.10161
  0   321     -6.76577    0.06259

  1   318     -7.18058    0.42723
  1   319     -7.16454    0.42438
  1   320     -6.76601    0.12540
  1   321     -6.74365    0.10628



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.40542
  1 Sn   -0.00000    0.00553   -2.39653
  2 Sn   -0.00000    0.00992    1.48368
  3 O    -2.38810   -0.00134   -0.72279
  4 O     2.38810   -0.00134   -0.72279
  5 O     0.00000   -0.00705   -0.01261
  6 O     0.00000   -0.00239    0.30524
  7 Sn   -0.00000    0.00012    0.76158
  8 Sn   -0.00000    0.01167    0.35681
  9 O    -0.92378    0.06923    0.01577
 10 O     0.92378    0.06923    0.01577
 11 O    -0.00000    0.00746   -0.41653
 12 O    -0.00000    0.01442    0.07895
 13 Sn    0.00000   -0.20586    0.15243
 14 Sn    0.00000   -0.07038    0.10349
 15 O    -0.00562    0.02228   -0.04790
 16 O     0.00562    0.02228   -0.04790
 17 O    -0.00000    0.04319    0.24231
 18 O    -0.00000    0.10650   -0.06881
 19 Sn    0.00000   -0.01434   -0.01165
 20 Ir    0.00000   -2.31371    3.15722
 21 O     0.65037   -0.38019   -0.62560
 22 O    -0.65037   -0.38019   -0.62560
 23 O    -0.00000    0.11221    0.00689
 24 O    -0.00000    0.00043    1.36915
 25 Sn    0.00000   -0.01673   -2.35878
 26 Sn    0.00000   -0.00202    1.43548
 27 O    -2.41055   -0.02124   -0.73992
 28 O     2.41055   -0.02124   -0.73992
 29 O    -0.00000    0.00156   -0.05210
 30 O    -0.00000    0.00306    0.36299
 31 Sn    0.00000   -0.02686    0.75783
 32 Sn    0.00000   -0.09102    0.17522
 33 O    -0.98339   -0.06455    0.01489
 34 O     0.98339   -0.06455    0.01489
 35 O     0.00000   -0.06740   -0.52702
 36 O     0.00000   -0.01156   -0.04925
 37 Sn   -0.00000    0.14288    0.00655
 38 Sn   -0.00000    0.05452    0.06595
 39 O     0.01574    0.01110   -0.03164
 40 O    -0.01574    0.01110   -0.03164
 41 O     0.00000   -0.05149   -0.01434
 42 O     0.00000   -0.02760   -0.02528
 43 Sn    0.00000   -0.05960    0.02345
 44 Sn   -0.00000    0.22322   -0.13742
 45 O    -0.13618   -0.21074    0.51173
 46 O     0.13618   -0.21074    0.51173
 47 O     0.00000   -0.04696   -0.00765
 48 O     0.00000   -0.00251    1.40890
 49 Sn   -0.00000    0.01115   -2.36339
 50 Sn    0.00000   -0.00782    1.47609
 51 O    -2.41011    0.02262   -0.73860
 52 O     2.41011    0.02262   -0.73860
 53 O    -0.00000    0.00480   -0.00026
 54 O     0.00000   -0.00087    0.30822
 55 Sn   -0.00000    0.02777    0.77691
 56 Sn   -0.00000    0.06736    0.21155
 57 O    -0.98788   -0.02133    0.05187
 58 O     0.98788   -0.02133    0.05187
 59 O    -0.00000    0.03287   -0.45881
 60 O     0.00000   -0.02312   -0.08667
 61 Sn   -0.00000    0.09405    0.09910
 62 Sn   -0.00000    0.01523    0.12228
 63 O     0.00194   -0.03723   -0.04351
 64 O    -0.00194   -0.03723   -0.04351
 65 O     0.00000   -0.08898   -0.18999
 66 O     0.00000   -0.06698   -0.06219
 67 Sn   -0.00000    0.09621    0.01789
 68 Sn   -0.00000    0.56382    0.27917
 69 O     0.01829   -0.10740    0.02268
 70 O    -0.01829   -0.10740    0.02268
 71 O     0.00000   -0.08285    0.02342
 72 N    -0.00000    0.51349    0.55492
 73 N     0.00000   -0.09877    0.70263
 74 O    -0.00000    2.58133   -4.62751

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                                  
          OSn   O   SnO           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn       Sn             
            O   OSn   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    1.727443   26.152780    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.881313   26.871597    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.824867   24.386588    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:10:41  -3.21   +inf  -455.205304    2      1      
iter:   2  03:12:30  -3.90  -3.70  -455.215438    3      1      
iter:   3  03:14:19  -4.32  -3.76  -455.207611    2      1      
iter:   4  03:16:08  -4.57  -4.10  -455.210749    2      1      
iter:   5  03:17:58  -4.71  -4.06  -455.208167    2      1      
