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

User:   hao@node440.cluster
Date:   Tue Mar  1 15:08:54 2022
Arch:   x86_64
Pid:    28127
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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: -4449980.250424

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): 1

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 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   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

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: 110.49 MiB
  Calculator: 869.00 MiB
    Density: 19.42 MiB
      Arrays: 4.69 MiB
      Localized functions: 12.96 MiB
      Mixer: 1.77 MiB
    Hamiltonian: 4.02 MiB
      Arrays: 3.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.95 MiB
    Wavefunctions: 845.57 MiB
      Arrays psit_nG: 680.99 MiB
      Eigensolver: 160.60 MiB
      Projections: 1.99 MiB
      Projectors: 2.00 MiB

Total number of cores used: 16
Domain decomposition: 1 x 2 x 8

Number of atoms: 74
Number of atomic orbitals: 419
Number of bands in calculation: 385
Bands to converge: occupied states only
Number of valence electrons: 635

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
            OO                    
                                  
          OSnN  O   SnO           
            O  N                  
         Sn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.127766    1.613573   26.482482    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.999718    1.619382   24.361274    ( 0.0000,  0.0000,  0.0000)
  73 N      2.251580    1.608779   25.270390    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:14:50  +1.05   +inf  -523.798866    3      1      
iter:   2  15:19:40  -0.10  -0.89  -502.378434    33     1      
iter:   3  15:24:26  +0.14  -0.95  -454.014129    34     1      
iter:   4  15:29:15  +0.17  -1.22  -449.227660    28     1      
iter:   5  15:34:03  -0.55  -1.36  -449.447182    3      1      
iter:   6  15:38:51  -1.15  -1.48  -449.729717    33     1      
iter:   7  15:43:39  -1.62  -1.61  -449.769376    30     1      
iter:   8  15:48:26  -1.84  -1.93  -449.572086    4      1      
iter:   9  15:53:12  -2.40  -2.32  -449.577460    3      1      
iter:  10  15:57:58  -2.65  -2.42  -449.560164    3      1      
iter:  11  16:02:46  -2.66  -2.59  -449.555751    3      1      
iter:  12  16:07:34  -3.30  -2.73  -449.549239    3      1      
iter:  13  16:12:21  -3.56  -2.79  -449.549578    3      1      
iter:  14  16:17:10  -4.04  -3.01  -449.547375    3      1      
iter:  15  16:21:57  -4.26  -3.08  -449.550117    3      1      
iter:  16  16:26:43  -4.40  -3.16  -449.550463    2      1      
iter:  17  16:31:31  -4.51  -3.29  -449.551698    3      1      
iter:  18  16:36:18  -4.92  -3.54  -449.551579    2      1      
iter:  19  16:41:05  -4.76  -3.59  -449.550796    3      1      
iter:  20  16:45:53  -5.19  -3.84  -449.551325    2      1      
iter:  21  16:50:42  -5.42  -3.96  -449.551127    2      1      
iter:  22  16:55:29  -5.60  -4.02  -449.551137    2      1      
iter:  23  17:00:16  -5.92  -4.18  -449.551034    2      1      
iter:  24  17:05:03  -6.27  -4.32  -449.551156    2      1      
iter:  25  17:09:50  -6.44  -4.41  -449.551119    2      1      
iter:  26  17:14:37  -6.84  -4.57  -449.551087    2      1      
iter:  27  17:19:25  -7.01  -4.62  -449.551022    2      1      
iter:  28  17:24:13  -7.04  -4.84  -449.551098    2      1      
iter:  29  17:29:02  -7.51  -4.94  -449.551086    1      1      

Converged after 29 iterations.

Dipole moment: (-58.949008, -43.305504, 0.341062) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +769.133900
Potential:     -729.592925
External:        +0.000000
XC:            -508.043976
Entropy (-ST):   -0.233123
Local:          +19.068477
--------------------------
Free energy:   -449.667647
Extrapolated:  -449.551086

Fermi level: -6.17095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.50560    0.21466
  0   316     -6.50505    0.21462
  0   317     -6.46073    0.21061
  0   318     -6.18262    0.11759

  1   315     -6.52407    0.43181
  1   316     -6.50477    0.42921
  1   317     -6.41395    0.40848
  1   318     -5.84360    0.01622



Forces in eV/Ang:
  0 O    -0.00001    0.00215    1.42427
  1 Sn    0.00000    0.00495   -2.47796
  2 Sn    0.00001    0.01015    1.40187
  3 O    -2.38113   -0.00062   -0.69510
  4 O     2.38114   -0.00062   -0.69509
  5 O     0.00004   -0.00773    0.06628
  6 O    -0.00005   -0.00290    0.40274
  7 Sn    0.00022   -0.00542    0.63441
  8 Sn   -0.00082    0.00509    0.27068
  9 O    -0.92755    0.06878    0.06538
 10 O     0.92740    0.06814    0.06504
 11 O     0.00014   -0.01281   -0.22273
 12 O    -0.00518    0.00016    0.12875
 13 Sn    0.01279    0.07668   -0.06284
 14 Sn   -0.00428    0.00706   -0.97665
 15 O    -0.09940    0.07446    0.10952
 16 O     0.11471    0.06564    0.10666
 17 O     0.20578   -0.02274   -0.08485
 18 O    -0.00489    0.00256    1.15803
 19 Sn   -0.03317   -1.30234   -1.06346
 20 Ir   -1.26102    0.07099    1.62100
 21 O     0.44972    0.14733    0.24574
 22 O    -0.49020   -0.01543   -0.06177
 23 O    -0.89422   -0.01973   -0.58966
 24 O    -0.00000    0.00040    1.38796
 25 Sn    0.00000   -0.01645   -2.44012
 26 Sn    0.00000   -0.00146    1.35794
 27 O    -2.40345   -0.02205   -0.71245
 28 O     2.40345   -0.02205   -0.71243
 29 O     0.00002   -0.00003    0.02600
 30 O    -0.00005    0.00019    0.45059
 31 Sn    0.00023   -0.01121    0.64220
 32 Sn   -0.00024   -0.07687   -0.00470
 33 O    -0.98676   -0.07900    0.06530
 34 O     0.98661   -0.07836    0.06496
 35 O     0.00020   -0.08002   -0.38951
 36 O    -0.00032   -0.03854    0.11068
 37 Sn    0.01237   -0.04787   -0.05426
 38 Sn   -0.00224    0.09637   -0.21554
 39 O    -0.09559   -0.07554    0.10317
 40 O     0.11040   -0.06697    0.10053
 41 O    -0.00067    0.01153    0.11063
 42 O    -0.00137   -0.16086    0.28657
 43 Sn   -0.03315    1.33171   -1.09576
 44 Sn    0.00706    0.09392   -0.07802
 45 O     0.47288   -0.15731    0.23539
 46 O    -0.51651    0.00814   -0.07022
 47 O     0.00916   -0.41794    0.34711
 48 O    -0.00000   -0.00249    1.42742
 49 Sn   -0.00000    0.01146   -2.44345
 50 Sn    0.00000   -0.00850    1.39707
 51 O    -2.40302    0.02276   -0.71152
 52 O     2.40302    0.02276   -0.71152
 53 O     0.00002    0.00668    0.07671
 54 O    -0.00005    0.00295    0.40037
 55 Sn    0.00023    0.01842    0.66409
 56 Sn   -0.00024    0.05533    0.03090
 57 O    -0.98428   -0.01212    0.09273
 58 O     0.98429   -0.01212    0.09256
 59 O     0.00021    0.04648   -0.30045
 60 O    -0.00033    0.02165    0.10510
 61 Sn    0.00033    0.00115   -0.14142
 62 Sn   -0.00230   -0.10821   -0.20394
 63 O    -0.03217    0.00286    0.05565
 64 O     0.03179    0.00285    0.05575
 65 O    -0.00064   -0.00957    0.11152
 66 O    -0.00146    0.16096    0.26848
 67 Sn   -0.00583    0.00260   -0.53061
 68 Sn    0.00705   -0.08137   -0.07153
 69 O     0.11521   -0.00454    0.04695
 70 O    -0.11534   -0.00452    0.05176
 71 O     0.00923    0.39758    0.35824
 72 N     0.15107   -0.03768   -1.15280
 73 N     1.98341    0.03824    0.50464

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            OO                    
                                  
          OSnN  O   SnO           
            O  N                  
         Sn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.122804    1.613383   26.482115    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.000033    1.618892   24.344313    ( 0.0000,  0.0000,  0.0000)
  73 N      2.279837    1.609307   25.279431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:52:56  -2.33   +inf  -449.631119    2      1      
iter:   2  18:57:44  -2.97  -3.34  -449.622095    3      1      
iter:   3  19:02:32  -3.31  -3.46  -449.623606    3      1      
iter:   4  19:07:20  -3.50  -3.66  -449.622803    3      1      
iter:   5  19:12:07  -3.82  -3.77  -449.625666    3      1      
iter:   6  19:16:55  -4.10  -3.84  -449.626084    3      1      
iter:   7  19:21:42  -4.40  -3.88  -449.623799    3      1      
iter:   8  19:26:31  -4.70  -4.16  -449.623283    2      1      
iter:   9  19:31:19  -5.02  -4.33  -449.623854    2      1      
iter:  10  19:36:05  -5.38  -4.53  -449.623895    2      1      
iter:  11  19:40:53  -5.83  -4.61  -449.623735    2      1      
iter:  12  19:45:40  -6.13  -4.76  -449.623882    2      1      
iter:  13  19:50:30  -6.36  -4.84  -449.623736    2      1      
iter:  14  19:55:16  -6.42  -4.93  -449.623795    2      1      
iter:  15  20:00:04  -7.01  -5.22  -449.623765    2      1      
iter:  16  20:04:45  -7.32  -5.31  -449.623750    2      1      
iter:  17  20:09:18  -7.51  -5.39  -449.623734    2      1      

Converged after 17 iterations.

Dipole moment: (-58.960263, -43.336973, 0.393569) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +769.273995
Potential:     -729.701503
External:        +0.000000
XC:            -508.140640
Entropy (-ST):   -0.234464
Local:          +19.061646
--------------------------
Free energy:   -449.740966
Extrapolated:  -449.623734

Fermi level: -6.12728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.46215    0.21468
  0   316     -6.46160    0.21464
  0   317     -6.40481    0.20918
  0   318     -6.13854    0.11736

  1   315     -6.48061    0.43183
  1   316     -6.46131    0.42924
  1   317     -6.36638    0.40717
  1   318     -5.79983    0.01620



Forces in eV/Ang:
  0 O    -0.00001    0.00218    1.42416
  1 Sn   -0.00000    0.00499   -2.47456
  2 Sn    0.00001    0.01013    1.40203
  3 O    -2.38080   -0.00063   -0.69670
  4 O     2.38080   -0.00063   -0.69668
  5 O     0.00004   -0.00776    0.06352
  6 O    -0.00006   -0.00290    0.40109
  7 Sn    0.00025   -0.00513    0.63621
  8 Sn   -0.00101    0.00506    0.27613
  9 O    -0.92791    0.06827    0.06415
 10 O     0.92773    0.06750    0.06377
 11 O     0.00020   -0.01284   -0.22544
 12 O    -0.00588    0.00011    0.12180
 13 Sn    0.01563    0.08939   -0.05514
 14 Sn   -0.00585    0.00707   -0.97232
 15 O    -0.10055    0.07258    0.10960
 16 O     0.11882    0.06157    0.10588
 17 O     0.22045   -0.02197   -0.11841
 18 O    -0.00512    0.00264    1.15216
 19 Sn   -0.03684   -1.28930   -1.07213
 20 Ir   -1.28680    0.06822    1.47648
 21 O     0.45551    0.13465    0.24692
 22 O    -0.49840   -0.03020   -0.06685
 23 O    -0.69786   -0.01948   -0.50120
 24 O    -0.00000    0.00040    1.38783
 25 Sn   -0.00000   -0.01650   -2.43674
 26 Sn    0.00000   -0.00149    1.35805
 27 O    -2.40308   -0.02203   -0.71402
 28 O     2.40308   -0.02203   -0.71401
 29 O     0.00003    0.00006    0.02339
 30 O    -0.00007    0.00029    0.44902
 31 Sn    0.00025   -0.01150    0.64399
 32 Sn   -0.00030   -0.07746   -0.00250
 33 O    -0.98710   -0.07849    0.06407
 34 O     0.98692   -0.07772    0.06369
 35 O     0.00027   -0.07937   -0.39181
 36 O    -0.00041   -0.03748    0.11040
 37 Sn    0.01532   -0.06064   -0.04651
 38 Sn   -0.00306    0.09247   -0.21746
 39 O    -0.09670   -0.07364    0.10323
 40 O     0.11459   -0.06280    0.09970
 41 O    -0.00090    0.01424    0.11259
 42 O    -0.00139   -0.16018    0.29256
 43 Sn   -0.03692    1.31871   -1.10437
 44 Sn    0.00882    0.08905   -0.08910
 45 O     0.47890   -0.14426    0.23705
 46 O    -0.52446    0.02238   -0.07478
 47 O     0.01033   -0.41494    0.35560
 48 O    -0.00000   -0.00251    1.42732
 49 Sn   -0.00000    0.01147   -2.44015
 50 Sn    0.00000   -0.00846    1.39717
 51 O    -2.40264    0.02275   -0.71309
 52 O     2.40264    0.02275   -0.71310
 53 O     0.00003    0.00662    0.07414
 54 O    -0.00007    0.00285    0.39883
 55 Sn    0.00028    0.01842    0.66547
 56 Sn   -0.00030    0.05595    0.03307
 57 O    -0.98496   -0.01215    0.09181
 58 O     0.98503   -0.01215    0.09163
 59 O     0.00028    0.04585   -0.30271
 60 O    -0.00042    0.02064    0.10484
 61 Sn    0.00039    0.00112   -0.14111
 62 Sn   -0.00310   -0.10432   -0.20585
 63 O    -0.03367    0.00285    0.05621
 64 O     0.03311    0.00284    0.05629
 65 O    -0.00087   -0.01219    0.11345
 66 O    -0.00149    0.16032    0.27445
 67 Sn   -0.00568    0.00261   -0.54045
 68 Sn    0.00865   -0.07633   -0.08254
 69 O     0.11766   -0.00457    0.04983
 70 O    -0.11748   -0.00457    0.05472
 71 O     0.01034    0.39445    0.36672
 72 N    -0.13125   -0.02390   -0.22276
 73 N     2.03202    0.02089   -0.31446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.116883    1.613117   26.481706    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.998445    1.618314   24.328024    ( 0.0000,  0.0000,  0.0000)
  73 N      2.319365    1.609910   25.285531    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:26:39  -2.14   +inf  -449.724742    3      1      
iter:   2  20:31:27  -2.75  -3.09  -449.700960    4      1      
iter:   3  20:36:14  -3.10  -3.26  -449.701696    3      1      
iter:   4  20:41:02  -3.26  -3.48  -449.696537    4      1      
iter:   5  20:45:49  -3.54  -3.61  -449.699506    3      1      
iter:   6  20:50:36  -3.89  -3.70  -449.700213    2      1      
iter:   7  20:55:26  -4.21  -3.79  -449.697378    3      1      
iter:   8  21:00:14  -4.56  -3.93  -449.697404    2      1      
iter:   9  21:05:00  -4.92  -4.07  -449.697685    2      1      
iter:  10  21:09:48  -5.20  -4.19  -449.698846    3      1      
iter:  11  21:14:36  -5.65  -4.41  -449.698605    2      1      
iter:  12  21:19:22  -5.93  -4.52  -449.698377    2      1      
iter:  13  21:24:07  -6.04  -4.66  -449.698206    3      1      
iter:  14  21:28:38  -6.26  -4.80  -449.698273    2      1      
iter:  15  21:33:08  -6.61  -4.93  -449.698132    2      1      
iter:  16  21:37:39  -6.84  -5.02  -449.698243    2      1      
iter:  17  21:43:01  -7.13  -5.13  -449.698235    2      1      
iter:  18  21:48:16  -7.49  -5.42  -449.698233    2      1      

Converged after 18 iterations.

Dipole moment: (-58.967442, -43.373139, 0.442432) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +770.070270
Potential:     -730.369343
External:        +0.000000
XC:            -508.347701
Entropy (-ST):   -0.237015
Local:          +19.067049
--------------------------
Free energy:   -449.816741
Extrapolated:  -449.698233

Fermi level: -6.08681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.42205    0.21471
  0   316     -6.42150    0.21467
  0   317     -6.34726    0.20692
  0   318     -6.09753    0.11707

  1   315     -6.44047    0.43187
  1   316     -6.42123    0.42930
  1   317     -6.31890    0.40471
  1   318     -5.75907    0.01616



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.42298
  1 Sn   -0.00000    0.00502   -2.47239
  2 Sn    0.00001    0.01013    1.40477
  3 O    -2.38096   -0.00065   -0.69770
  4 O     2.38096   -0.00065   -0.69769
  5 O     0.00005   -0.00775    0.06138
  6 O    -0.00007   -0.00290    0.39894
  7 Sn    0.00028   -0.00486    0.63877
  8 Sn   -0.00116    0.00504    0.28128
  9 O    -0.92782    0.06784    0.06315
 10 O     0.92762    0.06700    0.06275
 11 O     0.00026   -0.01284   -0.22748
 12 O    -0.00634    0.00008    0.11594
 13 Sn    0.01810    0.10251   -0.04733
 14 Sn   -0.00740    0.00710   -0.96756
 15 O    -0.10103    0.07024    0.10916
 16 O     0.12163    0.05755    0.10492
 17 O     0.22915   -0.02126   -0.14935
 18 O    -0.00551    0.00269    1.14316
 19 Sn   -0.04281   -1.27401   -1.08241
 20 Ir   -1.26069    0.06602    1.25558
 21 O     0.46121    0.12184    0.25150
 22 O    -0.50789   -0.04466   -0.06329
 23 O    -0.48196   -0.01850   -0.75117
 24 O    -0.00000    0.00040    1.38666
 25 Sn   -0.00000   -0.01652   -2.43457
 26 Sn    0.00000   -0.00150    1.36071
 27 O    -2.40323   -0.02201   -0.71502
 28 O     2.40324   -0.02201   -0.71501
 29 O     0.00004    0.00014    0.02132
 30 O    -0.00009    0.00041    0.44697
 31 Sn    0.00028   -0.01177    0.64655
 32 Sn   -0.00035   -0.07796   -0.00013
 33 O    -0.98702   -0.07807    0.06307
 34 O     0.98682   -0.07723    0.06267
 35 O     0.00033   -0.07868   -0.39360
 36 O    -0.00048   -0.03638    0.10968
 37 Sn    0.01792   -0.07382   -0.03865
 38 Sn   -0.00378    0.08859   -0.22017
 39 O    -0.09717   -0.07132    0.10284
 40 O     0.11751   -0.05871    0.09872
 41 O    -0.00112    0.01681    0.11478
 42 O    -0.00134   -0.15891    0.29812
 43 Sn   -0.04297    1.30342   -1.11464
 44 Sn    0.01136    0.08711   -0.10301
 45 O     0.48478   -0.13129    0.24231
 46 O    -0.53371    0.03628   -0.07068
 47 O     0.01159   -0.41240    0.36488
 48 O    -0.00000   -0.00251    1.42615
 49 Sn   -0.00000    0.01147   -2.43803
 50 Sn    0.00000   -0.00845    1.39984
 51 O    -2.40280    0.02275   -0.71408
 52 O     2.40279    0.02275   -0.71409
 53 O     0.00004    0.00653    0.07207
 54 O    -0.00009    0.00273    0.39678
 55 Sn    0.00034    0.01842    0.66759
 56 Sn   -0.00035    0.05645    0.03543
 57 O    -0.98518   -0.01215    0.09110
 58 O     0.98530   -0.01215    0.09091
 59 O     0.00034    0.04517   -0.30449
 60 O    -0.00049    0.01955    0.10414
 61 Sn    0.00046    0.00112   -0.14155
 62 Sn   -0.00379   -0.10048   -0.20853
 63 O    -0.03467    0.00285    0.05689
 64 O     0.03395    0.00286    0.05696
 65 O    -0.00108   -0.01476    0.11557
 66 O    -0.00144    0.15904    0.27997
 67 Sn   -0.00554    0.00267   -0.55054
 68 Sn    0.01109   -0.07413   -0.09639
 69 O     0.12001   -0.00456    0.05284
 70 O    -0.11946   -0.00459    0.05775
 71 O     0.01154    0.39181    0.37597
 72 N    -0.06208   -0.04959    0.15373
 73 N     1.63834    0.04331   -0.22724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.112817    1.612834   26.479131    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.996353    1.617511   24.317113    ( 0.0000,  0.0000,  0.0000)
  73 N      2.359123    1.610708   25.289844    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:01:44  -2.18   +inf  -449.805086    3      1      
iter:   2  22:06:31  -2.79  -2.96  -449.766958    4      1      
iter:   3  22:11:18  -3.16  -3.16  -449.765390    3      1      
iter:   4  22:16:03  -3.25  -3.40  -449.754516    4      1      
iter:   5  22:20:51  -3.50  -3.53  -449.756249    3      1      
iter:   6  22:25:39  -3.92  -3.62  -449.757324    2      1      
iter:   7  22:30:27  -4.16  -3.77  -449.754590    3      1      
iter:   8  22:35:14  -4.59  -3.86  -449.754567    3      1      
iter:   9  22:40:03  -4.92  -3.98  -449.754852    2      1      
iter:  10  22:44:50  -5.16  -4.11  -449.756150    3      1      
iter:  11  22:49:37  -5.73  -4.34  -449.755891    2      1      
iter:  12  22:54:24  -5.90  -4.41  -449.755312    2      1      
iter:  13  22:58:55  -6.07  -4.59  -449.755446    2      1      
iter:  14  23:03:25  -6.49  -4.72  -449.755483    2      1      
iter:  15  23:07:54  -6.77  -4.83  -449.755307    2      1      
iter:  16  23:12:22  -6.76  -5.03  -449.755536    2      1      
iter:  17  23:16:51  -7.10  -5.10  -449.755448    2      1      
iter:  18  23:21:19  -7.64  -5.38  -449.755445    2      1      

Converged after 18 iterations.

Dipole moment: (-58.971278, -43.405516, 0.482654) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +771.406572
Potential:     -731.467425
External:        +0.000000
XC:            -508.644974
Entropy (-ST):   -0.240228
Local:          +19.070496
--------------------------
Free energy:   -449.875560
Extrapolated:  -449.755445

Fermi level: -6.05338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.38889    0.21473
  0   316     -6.38833    0.21469
  0   317     -6.29824    0.20455
  0   318     -6.06393    0.11697

  1   315     -6.40642    0.43180
  1   316     -6.38807    0.42933
  1   317     -6.27765    0.40178
  1   318     -5.72569    0.01617



Forces in eV/Ang:
  0 O    -0.00002    0.00217    1.42182
  1 Sn   -0.00000    0.00503   -2.47088
  2 Sn    0.00001    0.01013    1.40689
  3 O    -2.38077   -0.00066   -0.69812
  4 O     2.38078   -0.00066   -0.69811
  5 O     0.00005   -0.00775    0.06000
  6 O    -0.00008   -0.00290    0.39740
  7 Sn    0.00029   -0.00463    0.64075
  8 Sn   -0.00125    0.00503    0.28495
  9 O    -0.92780    0.06755    0.06241
 10 O     0.92758    0.06666    0.06200
 11 O     0.00029   -0.01284   -0.22915
 12 O    -0.00654    0.00004    0.11221
 13 Sn    0.01947    0.11196   -0.04179
 14 Sn   -0.00834    0.00713   -0.96205
 15 O    -0.10115    0.06781    0.10869
 16 O     0.12301    0.05420    0.10417
 17 O     0.23173   -0.02047   -0.16947
 18 O    -0.00568    0.00277    1.13184
 19 Sn   -0.04903   -1.25798   -1.09036
 20 Ir   -1.20592    0.06381    1.04627
 21 O     0.46386    0.11298    0.25757
 22 O    -0.51446   -0.05509   -0.05445
 23 O    -0.30291   -0.02317   -0.99907
 24 O    -0.00001    0.00040    1.38551
 25 Sn   -0.00000   -0.01654   -2.43306
 26 Sn    0.00000   -0.00151    1.36278
 27 O    -2.40305   -0.02200   -0.71545
 28 O     2.40306   -0.02200   -0.71543
 29 O     0.00004    0.00019    0.01997
 30 O    -0.00010    0.00048    0.44552
 31 Sn    0.00029   -0.01200    0.64853
 32 Sn   -0.00037   -0.07828    0.00172
 33 O    -0.98701   -0.07779    0.06234
 34 O     0.98679   -0.07690    0.06193
 35 O     0.00037   -0.07810   -0.39505
 36 O    -0.00052   -0.03541    0.10917
 37 Sn    0.01941   -0.08334   -0.03307
 38 Sn   -0.00418    0.08540   -0.22264
 39 O    -0.09730   -0.06890    0.10239
 40 O     0.11902   -0.05529    0.09795
 41 O    -0.00126    0.01872    0.11696
 42 O    -0.00125   -0.15773    0.30293
 43 Sn   -0.04909    1.28737   -1.12261
 44 Sn    0.01349    0.08722   -0.11606
 45 O     0.48741   -0.12257    0.24936
 46 O    -0.53989    0.04608   -0.06108
 47 O     0.01268   -0.40976    0.37317
 48 O    -0.00001   -0.00251    1.42499
 49 Sn   -0.00000    0.01147   -2.43655
 50 Sn    0.00000   -0.00844    1.40191
 51 O    -2.40261    0.02275   -0.71450
 52 O     2.40261    0.02275   -0.71450
 53 O     0.00004    0.00648    0.07072
 54 O    -0.00010    0.00266    0.39533
 55 Sn    0.00036    0.01841    0.66917
 56 Sn   -0.00037    0.05678    0.03728
 57 O    -0.98534   -0.01215    0.09055
 58 O     0.98549   -0.01215    0.09036
 59 O     0.00037    0.04460   -0.30591
 60 O    -0.00053    0.01859    0.10363
 61 Sn    0.00053    0.00114   -0.14239
 62 Sn   -0.00419   -0.09733   -0.21096
 63 O    -0.03549    0.00286    0.05752
 64 O     0.03466    0.00287    0.05760
 65 O    -0.00123   -0.01665    0.11765
 66 O    -0.00133    0.15782    0.28471
 67 Sn   -0.00537    0.00274   -0.55842
 68 Sn    0.01325   -0.07395   -0.10947
 69 O     0.12202   -0.00458    0.05585
 70 O    -0.12116   -0.00461    0.06075
 71 O     0.01260    0.38901    0.38421
 72 N     0.26999   -0.02373    0.05955
 73 N     1.20162   -0.00212    0.34879

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.110138    1.612482   26.473776    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.997086    1.616894   24.305352    ( 0.0000,  0.0000,  0.0000)
  73 N      2.397996    1.611136   25.299263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:30:35  -2.19   +inf  -449.830256    3      1      
iter:   2  23:35:22  -2.85  -3.11  -449.808676    3      1      
iter:   3  23:40:09  -3.23  -3.29  -449.808674    3      1      
iter:   4  23:44:57  -3.40  -3.52  -449.803280    4      1      
iter:   5  23:49:44  -3.76  -3.64  -449.805904    3      1      
iter:   6  23:54:31  -4.05  -3.75  -449.806579    3      1      
iter:   7  23:59:18  -4.26  -3.79  -449.803614    3      1      
iter:   8  00:04:05  -4.67  -3.98  -449.803491    2      1      
iter:   9  00:08:51  -5.05  -4.16  -449.803619    3      1      
iter:  10  00:13:38  -5.39  -4.28  -449.804316    2      1      
iter:  11  00:18:25  -5.68  -4.43  -449.804335    3      1      
iter:  12  00:23:12  -6.17  -4.69  -449.804306    2      1      
iter:  13  00:28:01  -6.25  -4.74  -449.804091    3      1      
iter:  14  00:32:32  -6.69  -5.03  -449.804070    2      1      
iter:  15  00:37:01  -7.01  -5.08  -449.804073    2      1      
iter:  16  00:41:30  -7.18  -5.18  -449.804086    2      1      
iter:  17  00:45:58  -7.40  -5.36  -449.804135    2      1      
iter:  18  00:50:27  -7.77  -5.61  -449.804123    2      1      

Converged after 18 iterations.

Dipole moment: (-58.977088, -43.434322, 0.528171) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +772.305844
Potential:     -732.186306
External:        +0.000000
XC:            -508.865955
Entropy (-ST):   -0.242782
Local:          +19.063684
--------------------------
Free energy:   -449.925514
Extrapolated:  -449.804123

Fermi level: -6.01553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.35139    0.21475
  0   316     -6.35084    0.21471
  0   317     -6.24827    0.20247
  0   318     -6.02611    0.11698

  1   315     -6.36434    0.43127
  1   316     -6.35057    0.42939
  1   317     -6.23280    0.39901
  1   318     -5.68810    0.01621



Forces in eV/Ang:
  0 O    -0.00002    0.00217    1.42084
  1 Sn   -0.00000    0.00506   -2.46944
  2 Sn    0.00001    0.01013    1.40848
  3 O    -2.38069   -0.00067   -0.69847
  4 O     2.38070   -0.00066   -0.69845
  5 O     0.00005   -0.00775    0.05910
  6 O    -0.00008   -0.00290    0.39629
  7 Sn    0.00031   -0.00442    0.64208
  8 Sn   -0.00132    0.00501    0.28826
  9 O    -0.92767    0.06721    0.06176
 10 O     0.92744    0.06628    0.06133
 11 O     0.00031   -0.01285   -0.23046
 12 O    -0.00672   -0.00000    0.10784
 13 Sn    0.02032    0.12050   -0.03808
 14 Sn   -0.00891    0.00717   -0.95818
 15 O    -0.10142    0.06544    0.10819
 16 O     0.12423    0.05109    0.10347
 17 O     0.23385   -0.01976   -0.19270
 18 O    -0.00585    0.00285    1.12388
 19 Sn   -0.05180   -1.24277   -1.09502
 20 Ir   -1.16237    0.06161    0.85831
 21 O     0.46601    0.10676    0.26249
 22 O    -0.52004   -0.06666   -0.05167
 23 O    -0.19440   -0.02824   -0.81317
 24 O    -0.00001    0.00040    1.38453
 25 Sn   -0.00000   -0.01657   -2.43162
 26 Sn    0.00000   -0.00153    1.36434
 27 O    -2.40297   -0.02199   -0.71579
 28 O     2.40297   -0.02200   -0.71578
 29 O     0.00005    0.00025    0.01912
 30 O    -0.00010    0.00054    0.44450
 31 Sn    0.00030   -0.01220    0.64987
 32 Sn   -0.00039   -0.07859    0.00305
 33 O    -0.98688   -0.07744    0.06168
 34 O     0.98665   -0.07652    0.06127
 35 O     0.00038   -0.07757   -0.39607
 36 O    -0.00056   -0.03451    0.10881
 37 Sn    0.02032   -0.09196   -0.02931
 38 Sn   -0.00440    0.08269   -0.22522
 39 O    -0.09758   -0.06652    0.10191
 40 O     0.12032   -0.05212    0.09724
 41 O    -0.00124    0.02088    0.11903
 42 O    -0.00126   -0.15617    0.30797
 43 Sn   -0.05174    1.27219   -1.12723
 44 Sn    0.01382    0.08627   -0.12574
 45 O     0.48949   -0.11649    0.25508
 46 O    -0.54516    0.05718   -0.05763
 47 O     0.01323   -0.40696    0.38003
 48 O    -0.00001   -0.00251    1.42402
 49 Sn   -0.00000    0.01147   -2.43516
 50 Sn    0.00000   -0.00842    1.40347
 51 O    -2.40253    0.02275   -0.71483
 52 O     2.40253    0.02275   -0.71484
 53 O     0.00005    0.00642    0.06987
 54 O    -0.00010    0.00259    0.39432
 55 Sn    0.00038    0.01841    0.67022
 56 Sn   -0.00040    0.05708    0.03861
 57 O    -0.98547   -0.01215    0.09015
 58 O     0.98564   -0.01215    0.08995
 59 O     0.00039    0.04408   -0.30693
 60 O    -0.00056    0.01770    0.10328
 61 Sn    0.00057    0.00115   -0.14314
 62 Sn   -0.00440   -0.09467   -0.21352
 63 O    -0.03623    0.00286    0.05825
 64 O     0.03534    0.00287    0.05830
 65 O    -0.00121   -0.01880    0.11964
 66 O    -0.00133    0.15622    0.28970
 67 Sn   -0.00502    0.00277   -0.56588
 68 Sn    0.01362   -0.07286   -0.11925
 69 O     0.12298   -0.00461    0.05933
 70 O    -0.12195   -0.00464    0.06419
 71 O     0.01314    0.38608    0.39107
 72 N     0.26383   -0.00342    0.46530
 73 N     1.14764    0.00695   -0.04499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.108149    1.612027   26.468114    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.998884    1.616536   24.297829    ( 0.0000,  0.0000,  0.0000)
  73 N      2.437419    1.611535   25.306021    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:59:43  -2.24   +inf  -449.874161    3      1      
iter:   2  01:04:33  -2.91  -3.06  -449.848811    4      1      
iter:   3  01:09:19  -3.32  -3.26  -449.848771    3      1      
iter:   4  01:14:05  -3.49  -3.49  -449.842533    4      1      
iter:   5  01:18:53  -3.77  -3.63  -449.844433    3      1      
iter:   6  01:23:40  -4.10  -3.72  -449.845154    3      1      
iter:   7  01:28:27  -4.34  -3.80  -449.842492    3      1      
iter:   8  01:33:14  -4.77  -3.94  -449.842173    3      1      
iter:   9  01:38:00  -5.13  -4.10  -449.842433    2      1      
iter:  10  01:42:47  -5.42  -4.22  -449.843600    3      1      
iter:  11  01:47:35  -5.91  -4.42  -449.843401    3      1      
iter:  12  01:52:23  -6.25  -4.57  -449.843250    2      1      
iter:  13  01:57:10  -6.29  -4.70  -449.842948    3      1      
iter:  14  02:01:46  -6.71  -4.88  -449.843056    2      1      
iter:  15  02:06:16  -6.93  -4.99  -449.842990    2      1      
iter:  16  02:10:44  -7.16  -5.03  -449.843087    2      1      
iter:  17  02:15:13  -7.24  -5.18  -449.843021    2      1      
iter:  18  02:19:42  -7.73  -5.49  -449.843029    2      1      

Converged after 18 iterations.

Dipole moment: (-58.977440, -43.456319, 0.557986) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +773.413441
Potential:     -733.077456
External:        +0.000000
XC:            -509.112151
Entropy (-ST):   -0.245247
Local:          +19.055760
--------------------------
Free energy:   -449.965653
Extrapolated:  -449.843029

Fermi level: -5.99080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.32691    0.21477
  0   316     -6.32635    0.21473
  0   317     -6.21417    0.20072
  0   318     -6.00133    0.11695

  1   315     -6.33649    0.43086
  1   316     -6.32609    0.42942
  1   317     -6.20236    0.39663
  1   318     -5.66346    0.01622



Forces in eV/Ang:
  0 O    -0.00002    0.00217    1.41996
  1 Sn   -0.00000    0.00507   -2.46861
  2 Sn    0.00001    0.01013    1.40966
  3 O    -2.38064   -0.00067   -0.69891
  4 O     2.38065   -0.00067   -0.69889
  5 O     0.00005   -0.00775    0.05829
  6 O    -0.00008   -0.00290    0.39550
  7 Sn    0.00030   -0.00428    0.64307
  8 Sn   -0.00133    0.00500    0.29032
  9 O    -0.92762    0.06701    0.06138
 10 O     0.92738    0.06609    0.06097
 11 O     0.00031   -0.01284   -0.23123
 12 O    -0.00665   -0.00001    0.10548
 13 Sn    0.02026    0.12619   -0.03532
 14 Sn   -0.00903    0.00717   -0.95517
 15 O    -0.10167    0.06350    0.10785
 16 O     0.12450    0.04912    0.10318
 17 O     0.23013   -0.01949   -0.20696
 18 O    -0.00588    0.00291    1.11372
 19 Sn   -0.05434   -1.23192   -1.09831
 20 Ir   -1.09167    0.06109    0.69619
 21 O     0.46651    0.10289    0.26755
 22 O    -0.52353   -0.07339   -0.04216
 23 O    -0.07196   -0.02413   -0.79648
 24 O    -0.00001    0.00040    1.38367
 25 Sn   -0.00000   -0.01657   -2.43079
 26 Sn    0.00000   -0.00153    1.36549
 27 O    -2.40292   -0.02199   -0.71623
 28 O     2.40293   -0.02199   -0.71622
 29 O     0.00005    0.00028    0.01834
 30 O    -0.00010    0.00059    0.44375
 31 Sn    0.00030   -0.01234    0.65086
 32 Sn   -0.00040   -0.07878    0.00394
 33 O    -0.98683   -0.07725    0.06132
 34 O     0.98660   -0.07633    0.06091
 35 O     0.00038   -0.07720   -0.39670
 36 O    -0.00056   -0.03389    0.10865
 37 Sn    0.02031   -0.09768   -0.02653
 38 Sn   -0.00440    0.08069   -0.22721
 39 O    -0.09783   -0.06459    0.10158
 40 O     0.12063   -0.05012    0.09696
 41 O    -0.00119    0.02202    0.12037
 42 O    -0.00125   -0.15544    0.31098
 43 Sn   -0.05415    1.26129   -1.13056
 44 Sn    0.01427    0.08620   -0.13311
 45 O     0.48996   -0.11281    0.26065
 46 O    -0.54850    0.06367   -0.04795
 47 O     0.01358   -0.40486    0.38605
 48 O    -0.00001   -0.00251    1.42315
 49 Sn   -0.00000    0.01147   -2.43435
 50 Sn    0.00000   -0.00842    1.40461
 51 O    -2.40248    0.02275   -0.71527
 52 O     2.40248    0.02275   -0.71527
 53 O     0.00005    0.00639    0.06908
 54 O    -0.00010    0.00255    0.39357
 55 Sn    0.00038    0.01841    0.67100
 56 Sn   -0.00040    0.05728    0.03949
 57 O    -0.98554   -0.01215    0.08991
 58 O     0.98572   -0.01215    0.08972
 59 O     0.00038    0.04372   -0.30755
 60 O    -0.00056    0.01708    0.10312
 61 Sn    0.00061    0.00116   -0.14399
 62 Sn   -0.00440   -0.09268   -0.21550
 63 O    -0.03668    0.00286    0.05879
 64 O     0.03579    0.00288    0.05882
 65 O    -0.00117   -0.01995    0.12093
 66 O    -0.00131    0.15546    0.29268
 67 Sn   -0.00471    0.00281   -0.57075
 68 Sn    0.01413   -0.07267   -0.12667
 69 O     0.12424   -0.00461    0.06164
 70 O    -0.12304   -0.00463    0.06640
 71 O     0.01348    0.38390    0.39706
 72 N     0.44402    0.00146    0.41861
 73 N     0.75399   -0.00251    0.18868

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.106960    1.611548   26.460923    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.003518    1.616197   24.291020    ( 0.0000,  0.0000,  0.0000)
  73 N      2.476424    1.611930   25.314882    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:28:58  -2.25   +inf  -449.891382    3      1      
iter:   2  02:33:45  -2.96  -3.15  -449.874409    3      1      
iter:   3  02:38:31  -3.37  -3.34  -449.874903    3      1      
iter:   4  02:43:19  -3.54  -3.57  -449.870769    4      1      
iter:   5  02:48:06  -3.93  -3.71  -449.873220    3      1      
iter:   6  02:52:52  -4.21  -3.78  -449.873568    3      1      
iter:   7  02:57:45  -4.39  -3.83  -449.870721    3      1      
iter:   8  03:02:34  -4.88  -4.03  -449.870697    2      1      
iter:   9  03:07:22  -5.25  -4.22  -449.870820    3      1      
iter:  10  03:12:10  -5.57  -4.36  -449.871321    2      1      
iter:  11  03:16:56  -5.88  -4.49  -449.871299    3      1      
iter:  12  03:21:44  -6.45  -4.79  -449.871287    2      1      
iter:  13  03:26:33  -6.39  -4.84  -449.871184    2      1      
iter:  14  03:31:20  -6.79  -5.13  -449.871133    2      1      
iter:  15  03:35:50  -7.26  -5.13  -449.871154    2      1      
iter:  16  03:40:17  -7.44  -5.29  -449.871158    2      1      

Converged after 16 iterations.

Dipole moment: (-58.977115, -43.472954, 0.584940) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +774.241704
Potential:     -733.742832
External:        +0.000000
XC:            -509.300906
Entropy (-ST):   -0.247066
Local:          +19.054410
--------------------------
Free energy:   -449.994690
Extrapolated:  -449.871158

Fermi level: -5.96838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.30466    0.21478
  0   316     -6.30411    0.21474
  0   317     -6.18535    0.19944
  0   318     -5.97881    0.11690

  1   315     -6.31183    0.43056
  1   316     -6.30385    0.42945
  1   317     -6.17601    0.39492
  1   318     -5.64111    0.01623



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.41931
  1 Sn   -0.00000    0.00508   -2.46750
  2 Sn    0.00001    0.01013    1.41082
  3 O    -2.38066   -0.00068   -0.69913
  4 O     2.38067   -0.00068   -0.69912
  5 O     0.00005   -0.00775    0.05756
  6 O    -0.00008   -0.00290    0.39459
  7 Sn    0.00030   -0.00417    0.64411
  8 Sn   -0.00130    0.00499    0.29241
  9 O    -0.92762    0.06682    0.06098
 10 O     0.92739    0.06592    0.06057
 11 O     0.00029   -0.01284   -0.23203
 12 O    -0.00647   -0.00002    0.10321
 13 Sn    0.01966    0.13136   -0.03327
 14 Sn   -0.00883    0.00718   -0.95289
 15 O    -0.10236    0.06186    0.10762
 16 O     0.12468    0.04777    0.10311
 17 O     0.22381   -0.01926   -0.21896
 18 O    -0.00589    0.00296    1.10821
 19 Sn   -0.05551   -1.22407   -1.10233
 20 Ir   -1.01864    0.06062    0.55975
 21 O     0.46720    0.10079    0.26999
 22 O    -0.52647   -0.07945   -0.03613
 23 O    -0.00332   -0.01365   -0.58752
 24 O    -0.00001    0.00040    1.38301
 25 Sn   -0.00000   -0.01659   -2.42968
 26 Sn    0.00000   -0.00154    1.36663
 27 O    -2.40294   -0.02198   -0.71646
 28 O     2.40295   -0.02199   -0.71645
 29 O     0.00005    0.00031    0.01761
 30 O    -0.00010    0.00062    0.44287
 31 Sn    0.00030   -0.01245    0.65190
 32 Sn   -0.00039   -0.07898    0.00488
 33 O    -0.98684   -0.07706    0.06091
 34 O     0.98661   -0.07617    0.06051
 35 O     0.00036   -0.07691   -0.39743
 36 O    -0.00055   -0.03337    0.10851
 37 Sn    0.01973   -0.10288   -0.02448
 38 Sn   -0.00426    0.07901   -0.22882
 39 O    -0.09852   -0.06295    0.10136
 40 O     0.12085   -0.04875    0.09689
 41 O    -0.00106    0.02303    0.12175
 42 O    -0.00129   -0.15481    0.31387
 43 Sn   -0.05520    1.25344   -1.13457
 44 Sn    0.01390    0.08561   -0.14032
 45 O     0.49059   -0.11089    0.26354
 46 O    -0.55127    0.06951   -0.04174
 47 O     0.01350   -0.40319    0.39054
 48 O    -0.00001   -0.00250    1.42250
 49 Sn   -0.00000    0.01148   -2.43326
 50 Sn    0.00000   -0.00841    1.40576
 51 O    -2.40250    0.02275   -0.71549
 52 O     2.40249    0.02275   -0.71550
 53 O     0.00005    0.00636    0.06835
 54 O    -0.00010    0.00251    0.39269
 55 Sn    0.00037    0.01841    0.67180
 56 Sn   -0.00039    0.05748    0.04043
 57 O    -0.98568   -0.01215    0.08960
 58 O     0.98586   -0.01215    0.08942
 59 O     0.00037    0.04343   -0.30828
 60 O    -0.00055    0.01657    0.10298
 61 Sn    0.00063    0.00117   -0.14479
 62 Sn   -0.00426   -0.09101   -0.21709
 63 O    -0.03711    0.00286    0.05920
 64 O     0.03624    0.00288    0.05922
 65 O    -0.00105   -0.02097    0.12227
 66 O    -0.00132    0.15480    0.29554
 67 Sn   -0.00444    0.00284   -0.57544
 68 Sn    0.01383   -0.07198   -0.13393
 69 O     0.12513   -0.00463    0.06354
 70 O    -0.12379   -0.00464    0.06811
 71 O     0.01340    0.38216    0.40154
 72 N     0.44683    0.01174    0.60385
 73 N     0.53505   -0.00674   -0.09078

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.106276    1.611129   26.453756    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.009761    1.615970   24.287374    ( 0.0000,  0.0000,  0.0000)
  73 N      2.515924    1.612276   25.321177    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:49:33  -2.27   +inf  -449.911523    3      1      
iter:   2  03:54:21  -2.99  -3.12  -449.892445    4      1      
iter:   3  03:59:08  -3.42  -3.31  -449.893103    3      1      
iter:   4  04:03:56  -3.60  -3.53  -449.888802    3      1      
iter:   5  04:08:44  -3.87  -3.69  -449.890849    3      1      
iter:   6  04:13:33  -4.20  -3.74  -449.891246    3      1      
iter:   7  04:18:21  -4.44  -3.82  -449.888494    2      1      
iter:   8  04:23:09  -4.90  -3.99  -449.888281    3      1      
iter:   9  04:27:58  -5.22  -4.16  -449.888528    3      1      
iter:  10  04:32:46  -5.56  -4.27  -449.889407    2      1      
iter:  11  04:37:35  -5.92  -4.46  -449.889232    3      1      
iter:  12  04:42:22  -6.35  -4.72  -449.889158    2      1      
iter:  13  04:47:10  -6.37  -4.81  -449.888963    3      1      
iter:  14  04:52:00  -6.96  -5.08  -449.889005    2      1      
iter:  15  04:56:30  -7.23  -5.15  -449.888989    2      1      
iter:  16  05:00:59  -7.42  -5.19  -449.889067    2      1      

Converged after 16 iterations.

Dipole moment: (-58.971679, -43.482567, 0.595882) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +775.145449
Potential:     -734.481451
External:        +0.000000
XC:            -509.489273
Entropy (-ST):   -0.248430
Local:          +19.060424
--------------------------
Free energy:   -450.013282
Extrapolated:  -449.889067

Fermi level: -5.95919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.29586    0.21481
  0   316     -6.29530    0.21477
  0   317     -6.17223    0.19863
  0   318     -5.96952    0.11684

  1   315     -6.30046    0.43027
  1   316     -6.29506    0.42950
  1   317     -6.16473    0.39399
  1   318     -5.63194    0.01623



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.41913
  1 Sn   -0.00000    0.00508   -2.46701
  2 Sn    0.00001    0.01013    1.41154
  3 O    -2.38062   -0.00068   -0.69958
  4 O     2.38063   -0.00068   -0.69957
  5 O     0.00005   -0.00775    0.05687
  6 O    -0.00007   -0.00289    0.39393
  7 Sn    0.00028   -0.00411    0.64489
  8 Sn   -0.00124    0.00499    0.29385
  9 O    -0.92760    0.06668    0.06064
 10 O     0.92738    0.06582    0.06025
 11 O     0.00027   -0.01284   -0.23267
 12 O    -0.00617   -0.00002    0.10149
 13 Sn    0.01850    0.13501   -0.03145
 14 Sn   -0.00838    0.00717   -0.95116
 15 O    -0.10316    0.06037    0.10728
 16 O     0.12446    0.04695    0.10302
 17 O     0.21427   -0.01921   -0.22685
 18 O    -0.00570    0.00299    1.10616
 19 Sn   -0.05587   -1.21822   -1.10146
 20 Ir   -0.93691    0.06085    0.46600
 21 O     0.46803    0.09910    0.27275
 22 O    -0.52909   -0.08231   -0.02380
 23 O     0.10964   -0.00211   -0.60680
 24 O    -0.00001    0.00040    1.38284
 25 Sn   -0.00000   -0.01659   -2.42919
 26 Sn    0.00000   -0.00155    1.36735
 27 O    -2.40290   -0.02198   -0.71691
 28 O     2.40291   -0.02198   -0.71689
 29 O     0.00005    0.00033    0.01693
 30 O    -0.00010    0.00065    0.44225
 31 Sn    0.00028   -0.01251    0.65267
 32 Sn   -0.00037   -0.07910    0.00557
 33 O    -0.98682   -0.07691    0.06057
 34 O     0.98661   -0.07606    0.06019
 35 O     0.00034   -0.07666   -0.39801
 36 O    -0.00052   -0.03292    0.10821
 37 Sn    0.01859   -0.10653   -0.02267
 38 Sn   -0.00398    0.07785   -0.22972
 39 O    -0.09932   -0.06145    0.10103
 40 O     0.12065   -0.04792    0.09680
 41 O    -0.00096    0.02374    0.12258
 42 O    -0.00125   -0.15433    0.31559
 43 Sn   -0.05549    1.24761   -1.13370
 44 Sn    0.01365    0.08619   -0.14294
 45 O     0.49132   -0.10937    0.26657
 46 O    -0.55369    0.07217   -0.02937
 47 O     0.01335   -0.40278    0.39309
 48 O    -0.00001   -0.00251    1.42232
 49 Sn   -0.00000    0.01147   -2.43280
 50 Sn    0.00000   -0.00840    1.40647
 51 O    -2.40246    0.02275   -0.71594
 52 O     2.40246    0.02275   -0.71594
 53 O     0.00005    0.00634    0.06768
 54 O    -0.00010    0.00249    0.39206
 55 Sn    0.00035    0.01841    0.67240
 56 Sn   -0.00037    0.05760    0.04113
 57 O    -0.98576   -0.01215    0.08935
 58 O     0.98593   -0.01215    0.08919
 59 O     0.00034    0.04318   -0.30886
 60 O    -0.00052    0.01612    0.10268
 61 Sn    0.00063    0.00118   -0.14507
 62 Sn   -0.00398   -0.08984   -0.21798
 63 O    -0.03732    0.00286    0.05946
 64 O     0.03649    0.00288    0.05946
 65 O    -0.00095   -0.02169    0.12306
 66 O    -0.00127    0.15430    0.29724
 67 Sn   -0.00403    0.00286   -0.57694
 68 Sn    0.01362   -0.07250   -0.13660
 69 O     0.12549   -0.00463    0.06518
 70 O    -0.12411   -0.00464    0.06955
 71 O     0.01323    0.38171    0.40406
 72 N     0.61146    0.02860    0.28410
 73 N     0.09315   -0.02064    0.29216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.106478    1.610798   26.445206    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.018621    1.615948   24.283048    ( 0.0000,  0.0000,  0.0000)
  73 N      2.555093    1.612502   25.329285    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:10:17  -2.27   +inf  -449.911060    3      1      
iter:   2  05:15:06  -3.02  -3.28  -449.902307    3      1      
iter:   3  05:19:54  -3.45  -3.43  -449.903445    3      1      
iter:   4  05:24:41  -3.63  -3.63  -449.901579    3      1      
iter:   5  05:29:29  -4.03  -3.80  -449.903239    3      1      
iter:   6  05:34:15  -4.27  -3.85  -449.903169    3      1      
iter:   7  05:39:03  -4.48  -3.91  -449.901071    3      1      
iter:   8  05:43:50  -5.03  -4.16  -449.901040    3      1      
iter:   9  05:48:36  -5.43  -4.33  -449.901167    3      1      
iter:  10  05:53:23  -5.69  -4.48  -449.901502    3      1      
iter:  11  05:58:11  -5.94  -4.58  -449.901450    2      1      
iter:  12  06:02:58  -6.53  -4.77  -449.901433    2      1      
iter:  13  06:07:45  -6.53  -4.84  -449.901283    2      1      
iter:  14  06:12:32  -6.54  -5.03  -449.901389    2      1      
iter:  15  06:17:16  -7.10  -5.22  -449.901349    2      1      
iter:  16  06:21:48  -7.44  -5.34  -449.901343    2      1      

Converged after 16 iterations.

Dipole moment: (-58.966118, -43.486906, 0.603640) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +775.668251
Potential:     -734.900101
External:        +0.000000
XC:            -509.607488
Entropy (-ST):   -0.249262
Local:          +19.062626
--------------------------
Free energy:   -450.025974
Extrapolated:  -449.901343

Fermi level: -5.95282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.28923    0.21479
  0   316     -6.28868    0.21475
  0   317     -6.16448    0.19833
  0   318     -5.96284    0.11667

  1   315     -6.29212    0.42999
  1   316     -6.28842    0.42947
  1   317     -6.15828    0.39396
  1   318     -5.62543    0.01621



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.41870
  1 Sn   -0.00000    0.00509   -2.46631
  2 Sn    0.00001    0.01013    1.41247
  3 O    -2.38044   -0.00068   -0.69934
  4 O     2.38045   -0.00068   -0.69933
  5 O     0.00005   -0.00775    0.05655
  6 O    -0.00007   -0.00289    0.39329
  7 Sn    0.00027   -0.00406    0.64580
  8 Sn   -0.00116    0.00498    0.29586
  9 O    -0.92754    0.06652    0.06026
 10 O     0.92734    0.06571    0.05990
 11 O     0.00024   -0.01284   -0.23344
 12 O    -0.00575   -0.00001    0.09944
 13 Sn    0.01705    0.13914   -0.02934
 14 Sn   -0.00775    0.00716   -0.95095
 15 O    -0.10453    0.05920    0.10688
 16 O     0.12442    0.04668    0.10298
 17 O     0.20244   -0.01932   -0.23438
 18 O    -0.00567    0.00299    1.10599
 19 Sn   -0.05536   -1.21789   -1.10491
 20 Ir   -0.85482    0.06143    0.38978
 21 O     0.46943    0.09820    0.27093
 22 O    -0.53159   -0.08611   -0.01812
 23 O     0.18605    0.00526   -0.48600
 24 O    -0.00001    0.00040    1.38241
 25 Sn   -0.00000   -0.01660   -2.42848
 26 Sn    0.00000   -0.00155    1.36826
 27 O    -2.40271   -0.02198   -0.71667
 28 O     2.40272   -0.02198   -0.71665
 29 O     0.00004    0.00036    0.01664
 30 O    -0.00009    0.00067    0.44162
 31 Sn    0.00027   -0.01256    0.65359
 32 Sn   -0.00035   -0.07923    0.00660
 33 O    -0.98676   -0.07675    0.06020
 34 O     0.98656   -0.07596    0.05984
 35 O     0.00030   -0.07647   -0.39877
 36 O    -0.00049   -0.03262    0.10786
 37 Sn    0.01714   -0.11065   -0.02057
 38 Sn   -0.00362    0.07695   -0.23034
 39 O    -0.10067   -0.06028    0.10063
 40 O     0.12060   -0.04765    0.09677
 41 O    -0.00078    0.02439    0.12309
 42 O    -0.00126   -0.15404    0.31668
 43 Sn   -0.05496    1.24725   -1.13711
 44 Sn    0.01275    0.08604   -0.14702
 45 O     0.49270   -0.10854    0.26486
 46 O    -0.55611    0.07589   -0.02381
 47 O     0.01285   -0.40236    0.39396
 48 O    -0.00001   -0.00251    1.42189
 49 Sn   -0.00000    0.01147   -2.43210
 50 Sn    0.00000   -0.00840    1.40739
 51 O    -2.40227    0.02275   -0.71570
 52 O     2.40227    0.02275   -0.71570
 53 O     0.00004    0.00631    0.06738
 54 O    -0.00009    0.00246    0.39143
 55 Sn    0.00033    0.01841    0.67324
 56 Sn   -0.00035    0.05773    0.04216
 57 O    -0.98583   -0.01215    0.08907
 58 O     0.98598   -0.01215    0.08891
 59 O     0.00030    0.04298   -0.30962
 60 O    -0.00048    0.01582    0.10233
 61 Sn    0.00061    0.00119   -0.14506
 62 Sn   -0.00362   -0.08894   -0.21860
 63 O    -0.03748    0.00286    0.05957
 64 O     0.03672    0.00288    0.05954
 65 O    -0.00078   -0.02237    0.12357
 66 O    -0.00128    0.15400    0.29833
 67 Sn   -0.00372    0.00286   -0.57921
 68 Sn    0.01273   -0.07235   -0.14071
 69 O     0.12562   -0.00463    0.06577
 70 O    -0.12415   -0.00465    0.06984
 71 O     0.01273    0.38134    0.40494
 72 N     0.65468    0.06664    0.32592
 73 N     0.00688    0.03095    0.23483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.107522    1.610568   26.435684    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.030067    1.616532   24.279378    ( 0.0000,  0.0000,  0.0000)
  73 N      2.594145    1.613457   25.337885    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:31:05  -2.26   +inf  -449.919946    3      1      
iter:   2  06:35:52  -3.04  -3.34  -449.913467    3      1      
iter:   3  06:40:37  -3.47  -3.49  -449.914558    3      1      
iter:   4  06:45:25  -3.64  -3.67  -449.912774    3      1      
iter:   5  06:50:11  -4.10  -3.83  -449.913990    3      1      
iter:   6  06:54:58  -4.30  -3.89  -449.913815    3      1      
iter:   7  06:59:47  -4.51  -3.96  -449.911980    3      1      
iter:   8  07:04:33  -5.09  -4.23  -449.911924    3      1      
iter:   9  07:09:20  -5.50  -4.37  -449.912158    3      1      
iter:  10  07:14:08  -5.70  -4.52  -449.912483    2      1      
iter:  11  07:18:56  -6.28  -4.64  -449.912346    2      1      
iter:  12  07:23:42  -6.36  -4.77  -449.912324    2      1      
iter:  13  07:28:30  -6.48  -4.93  -449.912130    1      1      
iter:  14  07:33:16  -6.69  -5.03  -449.912240    2      1      
iter:  15  07:37:52  -7.17  -5.22  -449.912229    2      1      
iter:  16  07:42:21  -7.37  -5.34  -449.912219    2      1      
iter:  17  07:46:49  -7.69  -5.52  -449.912269    2      1      

Converged after 17 iterations.

Dipole moment: (-58.959146, -43.485891, 0.605571) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +775.949912
Potential:     -735.112129
External:        +0.000000
XC:            -509.681638
Entropy (-ST):   -0.249406
Local:          +19.056289
--------------------------
Free energy:   -450.036972
Extrapolated:  -449.912269

Fermi level: -5.95139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.28779    0.21479
  0   316     -6.28723    0.21475
  0   317     -6.16380    0.19849
  0   318     -5.96085    0.11636

  1   315     -6.28853    0.42969
  1   316     -6.28699    0.42947
  1   317     -6.15861    0.39474
  1   318     -5.62353    0.01614



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.41868
  1 Sn   -0.00000    0.00509   -2.46569
  2 Sn    0.00001    0.01013    1.41289
  3 O    -2.38085   -0.00068   -0.70005
  4 O     2.38086   -0.00068   -0.70004
  5 O     0.00004   -0.00775    0.05572
  6 O    -0.00006   -0.00290    0.39261
  7 Sn    0.00025   -0.00405    0.64639
  8 Sn   -0.00106    0.00499    0.29736
  9 O    -0.92750    0.06637    0.05993
 10 O     0.92731    0.06564    0.05959
 11 O     0.00020   -0.01283   -0.23393
 12 O    -0.00524    0.00006    0.09755
 13 Sn    0.01524    0.14272   -0.02720
 14 Sn   -0.00693    0.00710   -0.95139
 15 O    -0.10619    0.05812    0.10650
 16 O     0.12426    0.04679    0.10310
 17 O     0.18824   -0.02038   -0.24097
 18 O    -0.00539    0.00299    1.10996
 19 Sn   -0.05225   -1.21891   -1.10495
 20 Ir   -0.77080    0.06513    0.34087
 21 O     0.47160    0.09714    0.26727
 22 O    -0.53478   -0.08817   -0.01035
 23 O     0.23796    0.01044   -0.31748
 24 O    -0.00001    0.00040    1.38240
 25 Sn   -0.00000   -0.01660   -2.42787
 26 Sn    0.00000   -0.00155    1.36868
 27 O    -2.40313   -0.02198   -0.71738
 28 O     2.40314   -0.02198   -0.71737
 29 O     0.00004    0.00037    0.01583
 30 O    -0.00008    0.00069    0.44095
 31 Sn    0.00025   -0.01259    0.65417
 32 Sn   -0.00032   -0.07933    0.00717
 33 O    -0.98672   -0.07660    0.05986
 34 O     0.98653   -0.07588    0.05954
 35 O     0.00026   -0.07632   -0.39926
 36 O    -0.00044   -0.03235    0.10756
 37 Sn    0.01534   -0.11412   -0.01855
 38 Sn   -0.00317    0.07637   -0.23046
 39 O    -0.10226   -0.05922    0.10028
 40 O     0.12037   -0.04779    0.09691
 41 O    -0.00057    0.02491    0.12331
 42 O    -0.00127   -0.15381    0.31752
 43 Sn   -0.05194    1.24821   -1.13718
 44 Sn    0.01143    0.08569   -0.14842
 45 O     0.49493   -0.10742    0.26091
 46 O    -0.55946    0.07833   -0.01721
 47 O     0.01242   -0.40289    0.39405
 48 O    -0.00001   -0.00250    1.42188
 49 Sn   -0.00000    0.01147   -2.43150
 50 Sn    0.00000   -0.00840    1.40781
 51 O    -2.40268    0.02275   -0.71641
 52 O     2.40268    0.02275   -0.71641
 53 O     0.00004    0.00630    0.06657
 54 O    -0.00008    0.00245    0.39076
 55 Sn    0.00030    0.01842    0.67383
 56 Sn   -0.00032    0.05783    0.04275
 57 O    -0.98590   -0.01215    0.08883
 58 O     0.98604   -0.01215    0.08869
 59 O     0.00026    0.04283   -0.31013
 60 O    -0.00044    0.01555    0.10202
 61 Sn    0.00058    0.00121   -0.14475
 62 Sn   -0.00317   -0.08829   -0.21872
 63 O    -0.03756    0.00284    0.05961
 64 O     0.03689    0.00286    0.05957
 65 O    -0.00056   -0.02297    0.12382
 66 O    -0.00129    0.15376    0.29918
 67 Sn   -0.00312    0.00291   -0.58029
 68 Sn    0.01137   -0.07197   -0.14205
 69 O     0.12545   -0.00464    0.06623
 70 O    -0.12408   -0.00466    0.07010
 71 O     0.01227    0.38185    0.40496
 72 N     0.62712    0.05046    0.44881
 73 N    -0.02567   -0.03416   -0.03427

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.109436    1.610423   26.426307    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.043406    1.617089   24.278633    ( 0.0000,  0.0000,  0.0000)
  73 N      2.633791    1.613569   25.343195    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:56:08  -2.26   +inf  -449.927918    3      1      
iter:   2  08:00:55  -3.04  -3.23  -449.917658    3      1      
iter:   3  08:05:42  -3.51  -3.40  -449.919000    3      1      
iter:   4  08:10:30  -3.77  -3.58  -449.917258    3      1      
iter:   5  08:15:18  -3.98  -3.78  -449.919019    3      1      
iter:   6  08:20:05  -4.25  -3.77  -449.918767    3      1      
iter:   7  08:24:52  -4.59  -3.90  -449.916875    3      1      
iter:   8  08:29:39  -5.11  -4.10  -449.916315    3      1      
iter:   9  08:34:25  -5.37  -4.31  -449.916481    3      1      
iter:  10  08:39:11  -5.71  -4.36  -449.917075    2      1      
iter:  11  08:43:59  -6.05  -4.51  -449.916959    3      1      
iter:  12  08:48:46  -6.42  -4.81  -449.916925    2      1      
iter:  13  08:53:33  -6.53  -4.88  -449.916719    2      1      
iter:  14  08:58:20  -6.76  -5.07  -449.916805    2      1      
iter:  15  09:03:07  -7.20  -5.19  -449.916880    2      1      
iter:  16  09:07:39  -7.54  -5.37  -449.916887    2      1      

Converged after 16 iterations.

Dipole moment: (-58.948162, -43.480374, 0.593372) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +776.400761
Potential:     -735.465340
External:        +0.000000
XC:            -509.778710
Entropy (-ST):   -0.249475
Local:          +19.051141
--------------------------
Free energy:   -450.041624
Extrapolated:  -449.916887

Fermi level: -5.96175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.29778    0.21476
  0   316     -6.29722    0.21472
  0   317     -6.17643    0.19897
  0   318     -5.97061    0.11603

  1   315     -6.29698    0.42941
  1   316     -6.29656    0.42935
  1   317     -6.17205    0.39609
  1   318     -5.63343    0.01607



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.41830
  1 Sn   -0.00000    0.00510   -2.46553
  2 Sn    0.00001    0.01013    1.41316
  3 O    -2.38066   -0.00068   -0.70007
  4 O     2.38067   -0.00068   -0.70006
  5 O     0.00004   -0.00775    0.05544
  6 O    -0.00005   -0.00290    0.39220
  7 Sn    0.00022   -0.00406    0.64720
  8 Sn   -0.00092    0.00499    0.29903
  9 O    -0.92741    0.06624    0.05967
 10 O     0.92725    0.06560    0.05937
 11 O     0.00016   -0.01282   -0.23445
 12 O    -0.00470    0.00011    0.09576
 13 Sn    0.01305    0.14569   -0.02490
 14 Sn   -0.00600    0.00705   -0.95309
 15 O    -0.10803    0.05734    0.10618
 16 O     0.12410    0.04734    0.10316
 17 O     0.17284   -0.02112   -0.24518
 18 O    -0.00527    0.00298    1.11264
 19 Sn   -0.05200   -1.22538   -1.10542
 20 Ir   -0.67964    0.06749    0.33042
 21 O     0.47368    0.09661    0.26516
 22 O    -0.53601   -0.08886    0.00071
 23 O     0.38806    0.01084   -0.35441
 24 O    -0.00001    0.00040    1.38201
 25 Sn   -0.00000   -0.01661   -2.42770
 26 Sn    0.00000   -0.00155    1.36895
 27 O    -2.40294   -0.02198   -0.71739
 28 O     2.40294   -0.02198   -0.71738
 29 O     0.00004    0.00039    0.01555
 30 O    -0.00007    0.00071    0.44052
 31 Sn    0.00022   -0.01258    0.65497
 32 Sn   -0.00028   -0.07944    0.00819
 33 O    -0.98663   -0.07647    0.05961
 34 O     0.98646   -0.07583    0.05931
 35 O     0.00021   -0.07621   -0.39987
 36 O    -0.00039   -0.03220    0.10706
 37 Sn    0.01316   -0.11701   -0.01630
 38 Sn   -0.00265    0.07605   -0.23016
 39 O    -0.10404   -0.05846    0.09996
 40 O     0.12015   -0.04836    0.09696
 41 O    -0.00045    0.02514    0.12293
 42 O    -0.00122   -0.15412    0.31697
 43 Sn   -0.05177    1.25459   -1.13761
 44 Sn    0.01059    0.08598   -0.14694
 45 O     0.49711   -0.10681    0.25843
 46 O    -0.56097    0.07954   -0.00713
 47 O     0.01145   -0.40401    0.39329
 48 O    -0.00001   -0.00251    1.42150
 49 Sn   -0.00000    0.01147   -2.43134
 50 Sn    0.00000   -0.00840    1.40808
 51 O    -2.40249    0.02275   -0.71642
 52 O     2.40249    0.02275   -0.71642
 53 O     0.00004    0.00628    0.06629
 54 O    -0.00007    0.00243    0.39032
 55 Sn    0.00026    0.01842    0.67456
 56 Sn   -0.00028    0.05795    0.04378
 57 O    -0.98590   -0.01215    0.08863
 58 O     0.98602   -0.01216    0.08850
 59 O     0.00022    0.04271   -0.31075
 60 O    -0.00039    0.01539    0.10151
 61 Sn    0.00054    0.00121   -0.14420
 62 Sn   -0.00266   -0.08792   -0.21844
 63 O    -0.03752    0.00284    0.05945
 64 O     0.03693    0.00286    0.05938
 65 O    -0.00044   -0.02323    0.12348
 66 O    -0.00125    0.15408    0.29864
 67 Sn   -0.00293    0.00290   -0.57882
 68 Sn    0.01051   -0.07232   -0.14052
 69 O     0.12533   -0.00464    0.06645
 70 O    -0.12384   -0.00468    0.06987
 71 O     0.01129    0.38302    0.40421
 72 N     0.75111    0.00995    0.00740
 73 N    -0.47842    0.01896    0.42753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.114466    1.610335   26.413206    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.063603    1.617306   24.275407    ( 0.0000,  0.0000,  0.0000)
  73 N      2.672533    1.614109   25.353133    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:16:58  -2.21   +inf  -449.930688    4      1      
iter:   2  09:21:45  -3.03  -3.35  -449.923272    3      1      
iter:   3  09:26:32  -3.30  -3.49  -449.920276    4      1      
iter:   4  09:31:20  -3.61  -3.57  -449.917399    3      1      
iter:   5  09:36:08  -4.18  -3.81  -449.917706    3      1      
iter:   6  09:40:57  -4.22  -3.88  -449.917329    3      1      
iter:   7  09:45:45  -4.76  -4.01  -449.915415    3      1      
iter:   8  09:50:34  -5.13  -4.24  -449.915377    2      1      
iter:   9  09:55:21  -5.52  -4.32  -449.915939    2      1      
iter:  10  10:00:09  -5.72  -4.52  -449.916207    2      1      
iter:  11  10:04:56  -6.48  -4.56  -449.915915    2      1      
iter:  12  10:09:43  -6.50  -4.69  -449.915776    2      1      
iter:  13  10:14:31  -6.65  -4.93  -449.916027    2      1      
iter:  14  10:19:20  -6.87  -5.12  -449.916025    2      1      
iter:  15  10:24:06  -7.28  -5.20  -449.915968    1      1      
iter:  16  10:28:38  -7.58  -5.30  -449.915921    2      1      

Converged after 16 iterations.

Dipole moment: (-58.941999, -43.473944, 0.592844) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +776.314534
Potential:     -735.377019
External:        +0.000000
XC:            -509.786186
Entropy (-ST):   -0.248840
Local:          +19.057171
--------------------------
Free energy:   -450.040341
Extrapolated:  -449.915921

Fermi level: -5.96226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.29817    0.21476
  0   316     -6.29761    0.21472
  0   317     -6.18062    0.19973
  0   318     -5.97066    0.11577

  1   315     -6.29738    0.42940
  1   316     -6.29483    0.42902
  1   317     -6.17687    0.39791
  1   318     -5.63358    0.01601



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.41833
  1 Sn   -0.00000    0.00510   -2.46488
  2 Sn    0.00000    0.01013    1.41406
  3 O    -2.38083   -0.00068   -0.70017
  4 O     2.38083   -0.00068   -0.70016
  5 O     0.00003   -0.00775    0.05486
  6 O    -0.00004   -0.00290    0.39150
  7 Sn    0.00018   -0.00407    0.64799
  8 Sn   -0.00075    0.00499    0.30079
  9 O    -0.92735    0.06609    0.05935
 10 O     0.92721    0.06557    0.05910
 11 O     0.00011   -0.01282   -0.23495
 12 O    -0.00389    0.00015    0.09371
 13 Sn    0.01028    0.14904   -0.02277
 14 Sn   -0.00466    0.00703   -0.95477
 15 O    -0.11050    0.05650    0.10580
 16 O     0.12369    0.04833    0.10345
 17 O     0.15042   -0.02158   -0.25126
 18 O    -0.00491    0.00297    1.11992
 19 Sn   -0.04787   -1.23106   -1.10685
 20 Ir   -0.56785    0.06911    0.30583
 21 O     0.47656    0.09594    0.25557
 22 O    -0.53835   -0.08767    0.00635
 23 O     0.24541    0.00574    0.12073
 24 O    -0.00001    0.00040    1.38206
 25 Sn   -0.00000   -0.01661   -2.42707
 26 Sn    0.00000   -0.00155    1.36986
 27 O    -2.40310   -0.02198   -0.71749
 28 O     2.40311   -0.02198   -0.71748
 29 O     0.00003    0.00040    0.01498
 30 O    -0.00006    0.00073    0.43982
 31 Sn    0.00018   -0.01258    0.65576
 32 Sn   -0.00024   -0.07954    0.00901
 33 O    -0.98656   -0.07632    0.05928
 34 O     0.98643   -0.07580    0.05904
 35 O     0.00015   -0.07614   -0.40048
 36 O    -0.00033   -0.03211    0.10668
 37 Sn    0.01037   -0.12033   -0.01420
 38 Sn   -0.00199    0.07583   -0.22972
 39 O    -0.10649   -0.05763    0.09959
 40 O     0.11971   -0.04938    0.09726
 41 O    -0.00021    0.02558    0.12272
 42 O    -0.00119   -0.15407    0.31715
 43 Sn   -0.04769    1.26028   -1.13902
 44 Sn    0.00889    0.08434   -0.14687
 45 O     0.50006   -0.10611    0.24856
 46 O    -0.56332    0.07837   -0.00194
 47 O     0.01064   -0.40503    0.39236
 48 O    -0.00001   -0.00251    1.42154
 49 Sn   -0.00000    0.01147   -2.43072
 50 Sn    0.00000   -0.00839    1.40899
 51 O    -2.40265    0.02275   -0.71652
 52 O     2.40266    0.02275   -0.71652
 53 O     0.00003    0.00627    0.06573
 54 O    -0.00006    0.00241    0.38962
 55 Sn    0.00022    0.01843    0.67539
 56 Sn   -0.00024    0.05804    0.04459
 57 O    -0.98598   -0.01216    0.08838
 58 O     0.98607   -0.01216    0.08827
 59 O     0.00015    0.04264   -0.31137
 60 O    -0.00033    0.01530    0.10113
 61 Sn    0.00047    0.00122   -0.14345
 62 Sn   -0.00199   -0.08768   -0.21801
 63 O    -0.03755    0.00284    0.05933
 64 O     0.03709    0.00285    0.05924
 65 O    -0.00020   -0.02370    0.12329
 66 O    -0.00122    0.15403    0.29885
 67 Sn   -0.00244    0.00288   -0.57963
 68 Sn    0.00879   -0.07068   -0.14036
 69 O     0.12492   -0.00465    0.06634
 70 O    -0.12356   -0.00469    0.06948
 71 O     0.01047    0.38412    0.40329
 72 N     0.51814   -0.01904    0.61920
 73 N    -0.31524    0.00390   -0.54011

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            OO                    
                                  
          OSn  NO   SnO           
            O  N                  
         Sn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.120583    1.610246   26.402156    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.085895    1.617143   24.276577    ( 0.0000,  0.0000,  0.0000)
  73 N      2.707813    1.615120   25.357834    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:37:55  -2.32   +inf  -449.924809    4      1      
iter:   2  10:42:42  -3.12  -3.24  -449.914191    3      1      
iter:   3  10:47:29  -3.62  -3.41  -449.914893    3      1      
iter:   4  10:52:18  -3.76  -3.60  -449.912242    3      1      
iter:   5  10:57:06  -4.19  -3.79  -449.914006    3      1      
iter:   6  11:01:53  -4.42  -3.86  -449.913980    3      1      
iter:   7  11:06:41  -4.60  -3.96  -449.911782    3      1      
iter:   8  11:11:28  -5.23  -4.19  -449.911740    3      1      
iter:   9  11:16:15  -5.70  -4.31  -449.911916    3      1      
iter:  10  11:21:02  -5.87  -4.49  -449.912328    2      1      
iter:  11  11:25:50  -6.21  -4.56  -449.912204    2      1      
iter:  12  11:30:38  -6.88  -4.70  -449.912178    2      1      
iter:  13  11:35:24  -6.67  -4.77  -449.911977    2      1      
iter:  14  11:40:12  -6.87  -5.01  -449.912151    2      1      
iter:  15  11:44:59  -7.16  -5.20  -449.912147    2      1      
iter:  16  11:49:44  -7.53  -5.37  -449.912113    2      1      

Converged after 16 iterations.

Dipole moment: (-58.932750, -43.466951, 0.582585) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +776.568006
Potential:     -735.581160
External:        +0.000000
XC:            -509.842860
Entropy (-ST):   -0.248367
Local:          +19.068084
--------------------------
Free energy:   -450.036296
Extrapolated:  -449.912113

Fermi level: -5.97089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.30656    0.21474
  0   316     -6.30600    0.21470
  0   317     -6.19286    0.20045
  0   318     -5.97882    0.11552

  1   315     -6.30576    0.42936
  1   316     -6.30153    0.42873
  1   317     -6.18956    0.39958
  1   318     -5.64181    0.01595



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.41832
  1 Sn   -0.00000    0.00510   -2.46443
  2 Sn    0.00000    0.01013    1.41444
  3 O    -2.38077   -0.00068   -0.70026
  4 O     2.38077   -0.00068   -0.70026
  5 O     0.00003   -0.00775    0.05448
  6 O    -0.00003   -0.00290    0.39098
  7 Sn    0.00014   -0.00410    0.64860
  8 Sn   -0.00056    0.00499    0.30189
  9 O    -0.92734    0.06601    0.05900
 10 O     0.92724    0.06560    0.05880
 11 O     0.00005   -0.01281   -0.23550
 12 O    -0.00313    0.00017    0.09273
 13 Sn    0.00752    0.15087   -0.02096
 14 Sn   -0.00340    0.00701   -0.95627
 15 O    -0.11255    0.05588    0.10547
 16 O     0.12295    0.04952    0.10363
 17 O     0.12813   -0.02184   -0.25170
 18 O    -0.00461    0.00295    1.12468
 19 Sn   -0.04567   -1.23734   -1.10739
 20 Ir   -0.45737    0.07062    0.31080
 21 O     0.47940    0.09416    0.24720
 22 O    -0.53934   -0.08267    0.01945
 23 O     0.29189    0.00441    0.17900
 24 O    -0.00001    0.00040    1.38204
 25 Sn   -0.00000   -0.01661   -2.42662
 26 Sn    0.00000   -0.00155    1.37023
 27 O    -2.40304   -0.02198   -0.71759
 28 O     2.40305   -0.02198   -0.71758
 29 O     0.00002    0.00041    0.01461
 30 O    -0.00004    0.00074    0.43928
 31 Sn    0.00014   -0.01255    0.65636
 32 Sn   -0.00019   -0.07958    0.00973
 33 O    -0.98656   -0.07624    0.05893
 34 O     0.98646   -0.07583    0.05874
 35 O     0.00010   -0.07609   -0.40108
 36 O    -0.00027   -0.03207    0.10624
 37 Sn    0.00759   -0.12215   -0.01243
 38 Sn   -0.00136    0.07587   -0.22919
 39 O    -0.10852   -0.05698    0.09927
 40 O     0.11893   -0.05058    0.09745
 41 O    -0.00013    0.02553    0.12234
 42 O    -0.00104   -0.15432    0.31650
 43 Sn   -0.04561    1.26651   -1.13954
 44 Sn    0.00828    0.08393   -0.14589
 45 O     0.50277   -0.10438    0.24012
 46 O    -0.56384    0.07270    0.01152
 47 O     0.00974   -0.40632    0.39100
 48 O    -0.00001   -0.00251    1.42152
 49 Sn   -0.00000    0.01147   -2.43027
 50 Sn    0.00000   -0.00840    1.40937
 51 O    -2.40259    0.02275   -0.71662
 52 O     2.40259    0.02275   -0.71662
 53 O     0.00002    0.00626    0.06536
 54 O    -0.00004    0.00240    0.38907
 55 Sn    0.00017    0.01843    0.67601
 56 Sn   -0.00019    0.05809    0.04532
 57 O    -0.98603   -0.01216    0.08808
 58 O     0.98609   -0.01216    0.08799
 59 O     0.00010    0.04258   -0.31198
 60 O    -0.00027    0.01526    0.10068
 61 Sn    0.00038    0.00123   -0.14287
 62 Sn   -0.00136   -0.08769   -0.21747
 63 O    -0.03744    0.00284    0.05911
 64 O     0.03710    0.00285    0.05901
 65 O    -0.00011   -0.02371    0.12289
 66 O    -0.00107    0.15425    0.29819
 67 Sn   -0.00221    0.00290   -0.57891
 68 Sn    0.00808   -0.07020   -0.13934
 69 O     0.12482   -0.00465    0.06594
 70 O    -0.12350   -0.00470    0.06869
 71 O     0.00955    0.38548    0.40192
 72 N     0.55630   -0.02788    0.39965
 73 N    -0.44959   -0.04150   -0.47883

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            OO                    
                                  
          OSn  NO   SnO           
            O  N                  
         Sn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.128367    1.610162   26.392363    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.111741    1.616719   24.279428    ( 0.0000,  0.0000,  0.0000)
  73 N      2.738778    1.615401   25.358829    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:32  -2.39   +inf  -449.926622    4      1      
iter:   2  12:05:19  -3.21  -3.20  -449.913116    3      1      
iter:   3  12:10:08  -3.74  -3.38  -449.913723    3      1      
iter:   4  12:14:56  -3.87  -3.57  -449.910663    3      1      
iter:   5  12:19:45  -4.24  -3.76  -449.912478    3      1      
iter:   6  12:24:33  -4.52  -3.84  -449.912589    3      1      
iter:   7  12:29:21  -4.66  -3.95  -449.910459    3      1      
iter:   8  12:34:10  -5.33  -4.15  -449.910387    3      1      
iter:   9  12:38:59  -5.68  -4.30  -449.910493    3      1      
iter:  10  12:43:45  -5.98  -4.42  -449.911008    2      1      
iter:  11  12:48:34  -6.14  -4.54  -449.910966    3      1      
iter:  12  12:53:22  -6.76  -4.73  -449.910939    2      1      
iter:  13  12:58:12  -6.56  -4.78  -449.910777    2      1      
iter:  14  13:03:00  -6.72  -5.00  -449.910896    2      1      
iter:  15  13:07:47  -7.28  -5.18  -449.910857    2      1      
iter:  16  13:12:34  -7.70  -5.25  -449.910833    2      1      

Converged after 16 iterations.

Dipole moment: (-58.923434, -43.461673, 0.571481) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +776.903179
Potential:     -735.859494
External:        +0.000000
XC:            -509.908667
Entropy (-ST):   -0.247981
Local:          +19.078139
--------------------------
Free energy:   -450.034824
Extrapolated:  -449.910833

Fermi level: -5.98019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.31566    0.21472
  0   316     -6.31510    0.21468
  0   317     -6.20493    0.20098
  0   318     -5.98779    0.11533

  1   315     -6.31486    0.42933
  1   316     -6.30947    0.42853
  1   317     -6.20196    0.40081
  1   318     -5.65081    0.01590



Forces in eV/Ang:
  0 O    -0.00001    0.00216    1.41834
  1 Sn   -0.00000    0.00510   -2.46426
  2 Sn    0.00000    0.01013    1.41470
  3 O    -2.38075   -0.00068   -0.70019
  4 O     2.38076   -0.00067   -0.70019
  5 O     0.00002   -0.00775    0.05429
  6 O    -0.00002   -0.00289    0.39064
  7 Sn    0.00010   -0.00412    0.64907
  8 Sn   -0.00037    0.00498    0.30268
  9 O    -0.92732    0.06595    0.05879
 10 O     0.92725    0.06566    0.05865
 11 O     0.00000   -0.01282   -0.23582
 12 O    -0.00234    0.00015    0.09202
 13 Sn    0.00481    0.15223   -0.01953
 14 Sn   -0.00216    0.00703   -0.95753
 15 O    -0.11446    0.05513    0.10522
 16 O     0.12199    0.05064    0.10389
 17 O     0.10432   -0.02154   -0.25178
 18 O    -0.00421    0.00297    1.12796
 19 Sn   -0.04426   -1.24300   -1.10796
 20 Ir   -0.34293    0.06993    0.31913
 21 O     0.48193    0.09113    0.23834
 22 O    -0.53908   -0.07373    0.03667
 23 O     0.38512    0.00629    0.15546
 24 O    -0.00001    0.00040    1.38206
 25 Sn   -0.00000   -0.01661   -2.42644
 26 Sn    0.00000   -0.00155    1.37050
 27 O    -2.40303   -0.02198   -0.71752
 28 O     2.40303   -0.02198   -0.71751
 29 O     0.00002    0.00041    0.01441
 30 O    -0.00003    0.00073    0.43892
 31 Sn    0.00010   -0.01253    0.65684
 32 Sn   -0.00014   -0.07961    0.01028
 33 O    -0.98654   -0.07618    0.05873
 34 O     0.98647   -0.07589    0.05859
 35 O     0.00004   -0.07608   -0.40150
 36 O    -0.00020   -0.03205    0.10590
 37 Sn    0.00485   -0.12355   -0.01097
 38 Sn   -0.00076    0.07588   -0.22863
 39 O    -0.11047   -0.05621    0.09901
 40 O     0.11799   -0.05171    0.09772
 41 O    -0.00013    0.02544    0.12214
 42 O    -0.00080   -0.15462    0.31601
 43 Sn   -0.04425    1.27213   -1.14008
 44 Sn    0.00843    0.08460   -0.14540
 45 O     0.50518   -0.10147    0.23138
 46 O    -0.56311    0.06307    0.02947
 47 O     0.00891   -0.40734    0.38982
 48 O    -0.00001   -0.00250    1.42155
 49 Sn   -0.00000    0.01147   -2.43009
 50 Sn    0.00000   -0.00840    1.40963
 51 O    -2.40258    0.02275   -0.71655
 52 O     2.40258    0.02275   -0.71655
 53 O     0.00002    0.00626    0.06516
 54 O    -0.00003    0.00240    0.38871
 55 Sn    0.00012    0.01843    0.67647
 56 Sn   -0.00014    0.05812    0.04586
 57 O    -0.98606   -0.01216    0.08789
 58 O     0.98609   -0.01216    0.08781
 59 O     0.00004    0.04257   -0.31240
 60 O    -0.00020    0.01525    0.10035
 61 Sn    0.00028    0.00123   -0.14244
 62 Sn   -0.00076   -0.08773   -0.21691
 63 O    -0.03735    0.00284    0.05893
 64 O     0.03710    0.00285    0.05882
 65 O    -0.00010   -0.02360    0.12266
 66 O    -0.00083    0.15454    0.29769
 67 Sn   -0.00214    0.00288   -0.57798
 68 Sn    0.00819   -0.07083   -0.13879
 69 O     0.12474   -0.00465    0.06574
 70 O    -0.12350   -0.00471    0.06812
 71 O     0.00873    0.38656    0.40077
 72 N     0.66689   -0.00155   -0.04257
 73 N    -0.66895   -0.01188   -0.02783

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            OO                    
                                  
          OSn  NO   SnO           
            O   N                 
         Sn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.137870    1.610130   26.382836    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.141519    1.616420   24.280919    ( 0.0000,  0.0000,  0.0000)
  73 N      2.762417    1.615609   25.360112    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:22:39  -2.47   +inf  -449.931583    4      1      
iter:   2  13:27:28  -3.34  -3.32  -449.921997    3      1      
iter:   3  13:32:16  -3.78  -3.47  -449.921203    3      1      
iter:   4  13:37:04  -3.86  -3.63  -449.917961    3      1      
iter:   5  13:41:53  -4.45  -3.84  -449.919415    2      1      
iter:   6  13:46:40  -4.52  -3.97  -449.919321    3      1      
iter:   7  13:51:27  -4.70  -4.07  -449.917774    3      1      
iter:   8  13:56:15  -5.16  -4.30  -449.917756    2      1      
iter:   9  14:01:03  -5.73  -4.46  -449.918219    2      1      
iter:  10  14:05:49  -6.28  -4.54  -449.918047    2      1      
iter:  11  14:10:38  -6.42  -4.62  -449.918059    2      1      
iter:  12  14:15:25  -6.46  -4.87  -449.917883    2      1      
iter:  13  14:20:13  -7.06  -4.92  -449.917957    2      1      
iter:  14  14:25:02  -7.25  -5.00  -449.917966    2      1      
iter:  15  14:29:50  -7.61  -5.27  -449.917936    2      1      

Converged after 15 iterations.

Dipole moment: (-58.919758, -43.460728, 0.573287) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +776.914659
Potential:     -735.862690
External:        +0.000000
XC:            -509.921465
Entropy (-ST):   -0.247674
Local:          +19.075396
--------------------------
Free energy:   -450.041773
Extrapolated:  -449.917936

Fermi level: -5.97883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.31429    0.21472
  0   316     -6.31373    0.21468
  0   317     -6.20479    0.20122
  0   318     -5.98632    0.11527

  1   315     -6.31350    0.42933
  1   316     -6.30751    0.42843
  1   317     -6.20205    0.40138
  1   318     -5.64930    0.01588



Forces in eV/Ang:
  0 O    -0.00001    0.00216    1.41813
  1 Sn   -0.00000    0.00510   -2.46427
  2 Sn    0.00000    0.01013    1.41436
  3 O    -2.38101   -0.00068   -0.70054
  4 O     2.38101   -0.00067   -0.70054
  5 O     0.00001   -0.00775    0.05419
  6 O    -0.00001   -0.00289    0.39056
  7 Sn    0.00005   -0.00413    0.64904
  8 Sn   -0.00015    0.00498    0.30284
  9 O    -0.92729    0.06587    0.05872
 10 O     0.92725    0.06571    0.05863
 11 O    -0.00005   -0.01282   -0.23582
 12 O    -0.00150    0.00014    0.09157
 13 Sn    0.00185    0.15311   -0.01897
 14 Sn   -0.00084    0.00704   -0.95875
 15 O    -0.11620    0.05414    0.10486
 16 O     0.12067    0.05167    0.10400
 17 O     0.07881   -0.02133   -0.25575
 18 O    -0.00385    0.00296    1.12809
 19 Sn   -0.04416   -1.24701   -1.10852
 20 Ir   -0.21316    0.06954    0.29970
 21 O     0.48396    0.08796    0.22819
 22 O    -0.53750   -0.06303    0.05248
 23 O     0.34225    0.01234    0.31637
 24 O    -0.00000    0.00040    1.38186
 25 Sn   -0.00000   -0.01661   -2.42645
 26 Sn    0.00000   -0.00155    1.37017
 27 O    -2.40329   -0.02198   -0.71787
 28 O     2.40329   -0.02198   -0.71786
 29 O     0.00001    0.00041    0.01432
 30 O    -0.00001    0.00073    0.43883
 31 Sn    0.00005   -0.01251    0.65681
 32 Sn   -0.00008   -0.07962    0.01031
 33 O    -0.98651   -0.07610    0.05866
 34 O     0.98647   -0.07594    0.05857
 35 O    -0.00001   -0.07607   -0.40157
 36 O    -0.00014   -0.03207    0.10582
 37 Sn    0.00187   -0.12446   -0.01040
 38 Sn   -0.00012    0.07599   -0.22843
 39 O    -0.11223   -0.05521    0.09866
 40 O     0.11667   -0.05274    0.09782
 41 O    -0.00022    0.02548    0.12188
 42 O    -0.00050   -0.15464    0.31582
 43 Sn   -0.04415    1.27608   -1.14057
 44 Sn    0.00892    0.08424   -0.14350
 45 O     0.50712   -0.09844    0.22135
 46 O    -0.56122    0.05193    0.04584
 47 O     0.00805   -0.40727    0.39029
 48 O    -0.00000   -0.00250    1.42134
 49 Sn   -0.00000    0.01147   -2.43010
 50 Sn    0.00000   -0.00839    1.40930
 51 O    -2.40284    0.02275   -0.71690
 52 O     2.40284    0.02275   -0.71690
 53 O     0.00001    0.00626    0.06507
 54 O    -0.00001    0.00240    0.38863
 55 Sn    0.00008    0.01843    0.67646
 56 Sn   -0.00008    0.05812    0.04589
 57 O    -0.98607   -0.01216    0.08785
 58 O     0.98607   -0.01216    0.08779
 59 O    -0.00001    0.04257   -0.31246
 60 O    -0.00014    0.01528    0.10027
 61 Sn    0.00016    0.00123   -0.14222
 62 Sn   -0.00012   -0.08784   -0.21670
 63 O    -0.03728    0.00284    0.05889
 64 O     0.03713    0.00284    0.05877
 65 O    -0.00018   -0.02363    0.12239
 66 O    -0.00053    0.15455    0.29750
 67 Sn   -0.00241    0.00286   -0.57767
 68 Sn    0.00867   -0.07046   -0.13692
 69 O     0.12458   -0.00465    0.06612
 70 O    -0.12341   -0.00471    0.06816
 71 O     0.00788    0.38651    0.40126
 72 N     0.59284   -0.03346    0.14600
 73 N    -0.49805   -0.04458   -0.38110

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            OO                    
                                  
          OSn  NO   SnO           
            O   N                 
         Sn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.150244    1.610252   26.374432    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.178965    1.615782   24.285686    ( 0.0000,  0.0000,  0.0000)
  73 N      2.779921    1.615591   25.356175    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:44:27  -2.42   +inf  -449.955019    4      1      
iter:   2  14:49:15  -3.25  -3.19  -449.938377    3      1      
iter:   3  14:54:04  -3.70  -3.37  -449.936991    3      1      
iter:   4  14:58:52  -3.76  -3.57  -449.931556    4      1      
iter:   5  15:03:41  -4.21  -3.73  -449.934011    3      1      
iter:   6  15:08:30  -4.40  -3.88  -449.933870    3      1      
iter:   7  15:13:18  -4.57  -3.98  -449.932041    3      1      
iter:   8  15:18:07  -4.95  -4.18  -449.932043    2      1      
iter:   9  15:22:54  -5.28  -4.28  -449.932644    2      1      
iter:  10  15:27:43  -5.70  -4.46  -449.932485    2      1      
iter:  11  15:32:31  -5.99  -4.54  -449.932295    2      1      
iter:  12  15:37:18  -6.38  -4.75  -449.932501    2      1      
iter:  13  15:42:06  -6.69  -4.89  -449.932336    2      1      
iter:  14  15:46:54  -7.01  -4.97  -449.932325    2      1      
iter:  15  15:51:42  -7.26  -5.11  -449.932310    2      1      
iter:  16  15:56:27  -7.48  -5.29  -449.932370    2      1      

Converged after 16 iterations.

Dipole moment: (-58.917765, -43.468625, 0.586064) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.211443
Potential:     -736.104003
External:        +0.000000
XC:            -509.983257
Entropy (-ST):   -0.247985
Local:          +19.067439
--------------------------
Free energy:   -450.056363
Extrapolated:  -449.932370

Fermi level: -5.96812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.30375    0.21474
  0   316     -6.30319    0.21470
  0   317     -6.19227    0.20087
  0   318     -5.97595    0.11546

  1   315     -6.30296    0.42936
  1   316     -6.29721    0.42850
  1   317     -6.18967    0.40073
  1   318     -5.63886    0.01592



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41797
  1 Sn   -0.00000    0.00510   -2.46415
  2 Sn    0.00000    0.01013    1.41475
  3 O    -2.38091   -0.00068   -0.70054
  4 O     2.38091   -0.00067   -0.70054
  5 O     0.00001   -0.00774    0.05412
  6 O     0.00000   -0.00289    0.39058
  7 Sn   -0.00001   -0.00410    0.64898
  8 Sn    0.00008    0.00498    0.30249
  9 O    -0.92734    0.06586    0.05876
 10 O     0.92734    0.06584    0.05873
 11 O    -0.00008   -0.01283   -0.23573
 12 O    -0.00063    0.00010    0.09219
 13 Sn   -0.00110    0.15321   -0.01875
 14 Sn    0.00059    0.00707   -0.95721
 15 O    -0.11755    0.05286    0.10475
 16 O     0.11876    0.05253    0.10433
 17 O     0.04970   -0.02061   -0.25809
 18 O    -0.00261    0.00297    1.12786
 19 Sn   -0.04310   -1.24222   -1.10795
 20 Ir   -0.07309    0.06735    0.26590
 21 O     0.48616    0.08165    0.21590
 22 O    -0.53537   -0.04302    0.07834
 23 O     0.27823    0.00873    0.39398
 24 O    -0.00000    0.00040    1.38169
 25 Sn   -0.00000   -0.01661   -2.42632
 26 Sn    0.00000   -0.00155    1.37054
 27 O    -2.40318   -0.02198   -0.71787
 28 O     2.40319   -0.02198   -0.71787
 29 O    -0.00000    0.00040    0.01424
 30 O     0.00001    0.00072    0.43885
 31 Sn   -0.00001   -0.01254    0.65675
 32 Sn   -0.00002   -0.07956    0.01018
 33 O    -0.98657   -0.07609    0.05870
 34 O     0.98656   -0.07607    0.05867
 35 O    -0.00006   -0.07607   -0.40145
 36 O    -0.00008   -0.03203    0.10594
 37 Sn   -0.00111   -0.12463   -0.01011
 38 Sn    0.00050    0.07581   -0.22862
 39 O    -0.11364   -0.05390    0.09854
 40 O     0.11480   -0.05360    0.09815
 41 O    -0.00043    0.02534    0.12233
 42 O     0.00004   -0.15443    0.31636
 43 Sn   -0.04306    1.27136   -1.14000
 44 Sn    0.01100    0.08459   -0.14600
 45 O     0.50915   -0.09234    0.20947
 46 O    -0.55863    0.03140    0.07262
 47 O     0.00781   -0.40699    0.39196
 48 O    -0.00000   -0.00250    1.42118
 49 Sn   -0.00000    0.01147   -2.42997
 50 Sn    0.00000   -0.00840    1.40968
 51 O    -2.40274    0.02275   -0.71691
 52 O     2.40274    0.02275   -0.71691
 53 O    -0.00000    0.00627    0.06498
 54 O     0.00001    0.00242    0.38866
 55 Sn    0.00002    0.01842    0.67639
 56 Sn   -0.00001    0.05807    0.04576
 57 O    -0.98610   -0.01216    0.08790
 58 O     0.98606   -0.01216    0.08785
 59 O    -0.00006    0.04258   -0.31232
 60 O    -0.00008    0.01524    0.10040
 61 Sn    0.00001    0.00123   -0.14255
 62 Sn    0.00050   -0.08770   -0.21688
 63 O    -0.03727    0.00285    0.05904
 64 O     0.03718    0.00285    0.05894
 65 O    -0.00040   -0.02346    0.12280
 66 O     0.00001    0.15433    0.29802
 67 Sn   -0.00251    0.00286   -0.57960
 68 Sn    0.01079   -0.07075   -0.13944
 69 O     0.12516   -0.00466    0.06641
 70 O    -0.12430   -0.00470    0.06832
 71 O     0.00766    0.38624    0.40295
 72 N     0.51508    0.01387    0.02775
 73 N    -0.47937   -0.04055   -0.33146

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            OO                    
                                  
          OSn  NO   SnO           
            O   N                 
         Sn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.163195    1.610459   26.370826    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.218359    1.615840   24.292622    ( 0.0000,  0.0000,  0.0000)
  73 N      2.779975    1.615103   25.346595    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:06:49  -2.35   +inf  -449.965767    4      1      
iter:   2  16:11:39  -3.06  -3.37  -449.957422    3      1      
iter:   3  16:16:27  -3.37  -3.53  -449.954488    4      1      
iter:   4  16:21:15  -3.62  -3.66  -449.951606    3      1      
iter:   5  16:26:03  -4.02  -3.75  -449.954233    3      1      
iter:   6  16:30:50  -4.19  -3.93  -449.954174    3      1      
iter:   7  16:35:40  -4.37  -4.03  -449.952559    3      1      
iter:   8  16:40:26  -4.82  -4.23  -449.952702    2      1      
iter:   9  16:45:15  -5.21  -4.30  -449.952592    2      1      
iter:  10  16:50:04  -5.42  -4.50  -449.952828    2      1      
iter:  11  16:54:51  -5.84  -4.55  -449.952439    2      1      
iter:  12  16:59:39  -6.12  -4.69  -449.952532    2      1      
iter:  13  17:04:27  -6.41  -4.79  -449.952779    2      1      
iter:  14  17:09:15  -6.58  -4.96  -449.952778    2      1      
iter:  15  17:13:59  -6.94  -5.14  -449.952656    2      1      
iter:  16  17:18:43  -7.40  -5.26  -449.952700    2      1      

Converged after 16 iterations.

Dipole moment: (-58.922074, -43.485476, 0.613155) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.453156
Potential:     -736.330885
External:        +0.000000
XC:            -510.015124
Entropy (-ST):   -0.249140
Local:          +19.064723
--------------------------
Free energy:   -450.077270
Extrapolated:  -449.952700

Fermi level: -5.94532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.28143    0.21477
  0   316     -6.28086    0.21473
  0   317     -6.16383    0.19976
  0   318     -5.95418    0.11603

  1   315     -6.28062    0.42942
  1   316     -6.27652    0.42882
  1   317     -6.16119    0.39844
  1   318     -5.61696    0.01606



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41769
  1 Sn   -0.00000    0.00510   -2.46440
  2 Sn    0.00000    0.01013    1.41486
  3 O    -2.38061   -0.00068   -0.70005
  4 O     2.38061   -0.00068   -0.70005
  5 O    -0.00000   -0.00775    0.05470
  6 O     0.00001   -0.00289    0.39113
  7 Sn   -0.00005   -0.00404    0.64860
  8 Sn    0.00026    0.00498    0.30139
  9 O    -0.92740    0.06589    0.05903
 10 O     0.92742    0.06599    0.05906
 11 O    -0.00011   -0.01283   -0.23543
 12 O     0.00013    0.00007    0.09345
 13 Sn   -0.00325    0.15248   -0.01952
 14 Sn    0.00155    0.00709   -0.95417
 15 O    -0.11803    0.05138    0.10455
 16 O     0.11661    0.05283    0.10436
 17 O     0.02305   -0.02034   -0.26297
 18 O    -0.00184    0.00300    1.12086
 19 Sn   -0.04589   -1.23212   -1.10757
 20 Ir    0.05533    0.06627    0.21632
 21 O     0.48685    0.07492    0.20532
 22 O    -0.52926   -0.01767    0.10844
 23 O     0.29812   -0.00247    0.37468
 24 O     0.00000    0.00040    1.38141
 25 Sn   -0.00000   -0.01661   -2.42658
 26 Sn    0.00000   -0.00156    1.37065
 27 O    -2.40289   -0.02198   -0.71738
 28 O     2.40289   -0.02199   -0.71737
 29 O    -0.00001    0.00038    0.01479
 30 O     0.00002    0.00069    0.43941
 31 Sn   -0.00005   -0.01260    0.65637
 32 Sn    0.00004   -0.07948    0.00966
 33 O    -0.98662   -0.07613    0.05897
 34 O     0.98664   -0.07622    0.05900
 35 O    -0.00009   -0.07610   -0.40104
 36 O    -0.00003   -0.03201    0.10625
 37 Sn   -0.00325   -0.12392   -0.01086
 38 Sn    0.00087    0.07554   -0.22942
 39 O    -0.11414   -0.05242    0.09833
 40 O     0.11267   -0.05390    0.09818
 41 O    -0.00085    0.02516    0.12294
 42 O     0.00068   -0.15393    0.31725
 43 Sn   -0.04567    1.26131   -1.13963
 44 Sn    0.01460    0.08516   -0.14917
 45 O     0.50987   -0.08579    0.19912
 46 O    -0.55278    0.00662    0.10253
 47 O     0.00773   -0.40482    0.39537
 48 O     0.00000   -0.00250    1.42089
 49 Sn   -0.00000    0.01147   -2.43021
 50 Sn    0.00000   -0.00839    1.40978
 51 O    -2.40244    0.02275   -0.71641
 52 O     2.40244    0.02275   -0.71641
 53 O    -0.00001    0.00629    0.06554
 54 O     0.00002    0.00245    0.38922
 55 Sn   -0.00001    0.01842    0.67593
 56 Sn    0.00004    0.05798    0.04524
 57 O    -0.98608   -0.01215    0.08814
 58 O     0.98601   -0.01215    0.08810
 59 O    -0.00009    0.04261   -0.31191
 60 O    -0.00003    0.01521    0.10071
 61 Sn   -0.00017    0.00122   -0.14345
 62 Sn    0.00087   -0.08745   -0.21768
 63 O    -0.03728    0.00286    0.05921
 64 O     0.03723    0.00285    0.05913
 65 O    -0.00085   -0.02324    0.12341
 66 O     0.00067    0.15383    0.29891
 67 Sn   -0.00322    0.00287   -0.58215
 68 Sn    0.01457   -0.07138   -0.14272
 69 O     0.12574   -0.00466    0.06754
 70 O    -0.12515   -0.00467    0.06934
 71 O     0.00760    0.38398    0.40634
 72 N     0.30444    0.04243    0.01143
 73 N    -0.42002   -0.04178   -0.20633

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            OO                    
                                  
          OSn  NO   SnO           
            O   N                 
         Sn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.174570    1.610665   26.375873    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.245239    1.616563   24.303912    ( 0.0000,  0.0000,  0.0000)
  73 N      2.743597    1.613745   25.330017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:29:19  -1.95   +inf  -449.978522    3      1      
iter:   2  17:34:07  -2.64  -3.32  -449.981956    4      1      
iter:   3  17:38:54  -3.03  -3.46  -449.978182    3      1      
iter:   4  17:43:42  -3.26  -3.63  -449.975184    3      1      
iter:   5  17:48:31  -3.65  -3.68  -449.980112    3      1      
iter:   6  17:53:18  -4.00  -3.72  -449.980427    2      1      
iter:   7  17:58:06  -4.28  -3.73  -449.976337    3      1      
iter:   8  18:02:56  -4.70  -4.33  -449.975847    3      1      
iter:   9  18:07:44  -4.99  -4.42  -449.975948    2      1      
iter:  10  18:12:31  -5.26  -4.51  -449.975897    2      1      
iter:  11  18:17:19  -5.68  -4.72  -449.975960    2      1      
iter:  12  18:22:05  -6.03  -4.78  -449.975929    2      1      
iter:  13  18:26:50  -6.27  -4.98  -449.976002    2      1      
iter:  14  18:31:38  -6.61  -5.10  -449.975941    2      1      
iter:  15  18:36:08  -6.85  -5.15  -449.975963    2      1      
iter:  16  18:40:37  -7.13  -5.29  -449.975985    2      1      
iter:  17  18:45:10  -7.58  -5.48  -449.975987    2      1      

Converged after 17 iterations.

Dipole moment: (-58.936554, -43.510228, 0.655112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.726343
Potential:     -736.619172
External:        +0.000000
XC:            -510.030691
Entropy (-ST):   -0.251008
Local:          +19.073038
--------------------------
Free energy:   -450.101490
Extrapolated:  -449.975987

Fermi level: -5.91017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.24696    0.21482
  0   316     -6.24640    0.21478
  0   317     -6.12148    0.19826
  0   318     -5.92052    0.11686

  1   315     -6.24615    0.42952
  1   316     -6.24581    0.42947
  1   317     -6.11821    0.39511
  1   318     -5.58303    0.01625



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41769
  1 Sn    0.00000    0.00510   -2.46489
  2 Sn    0.00000    0.01013    1.41443
  3 O    -2.38052   -0.00068   -0.69978
  4 O     2.38052   -0.00068   -0.69978
  5 O    -0.00000   -0.00774    0.05545
  6 O     0.00001   -0.00290    0.39208
  7 Sn   -0.00007   -0.00395    0.64749
  8 Sn    0.00027    0.00498    0.29933
  9 O    -0.92748    0.06599    0.05949
 10 O     0.92751    0.06610    0.05955
 11 O    -0.00005   -0.01283   -0.23480
 12 O     0.00019    0.00007    0.09576
 13 Sn   -0.00283    0.15057   -0.02142
 14 Sn    0.00139    0.00710   -0.94916
 15 O    -0.11672    0.05014    0.10439
 16 O     0.11501    0.05186    0.10408
 17 O     0.01368   -0.02042   -0.26401
 18 O    -0.00076    0.00299    1.11024
 19 Sn   -0.04827   -1.21376   -1.10567
 20 Ir    0.09057    0.06601    0.20747
 21 O     0.48434    0.06931    0.20060
 22 O    -0.52093    0.01375    0.13617
 23 O     0.09901   -0.01377    0.46656
 24 O     0.00000    0.00040    1.38141
 25 Sn    0.00000   -0.01661   -2.42709
 26 Sn   -0.00000   -0.00156    1.37021
 27 O    -2.40280   -0.02198   -0.71710
 28 O     2.40280   -0.02198   -0.71710
 29 O    -0.00001    0.00037    0.01553
 30 O     0.00002    0.00066    0.44046
 31 Sn   -0.00006   -0.01269    0.65526
 32 Sn    0.00005   -0.07931    0.00843
 33 O    -0.98669   -0.07623    0.05943
 34 O     0.98673   -0.07633    0.05949
 35 O    -0.00006   -0.07609   -0.40011
 36 O    -0.00004   -0.03189    0.10686
 37 Sn   -0.00283   -0.12197   -0.01273
 38 Sn    0.00060    0.07514   -0.23062
 39 O    -0.11281   -0.05119    0.09817
 40 O     0.11108   -0.05292    0.09789
 41 O    -0.00146    0.02531    0.12415
 42 O     0.00129   -0.15271    0.31937
 43 Sn   -0.04783    1.24309   -1.13785
 44 Sn    0.01977    0.08623   -0.15428
 45 O     0.50780   -0.08007    0.19420
 46 O    -0.54543   -0.02337    0.12906
 47 O     0.00891   -0.40063    0.39968
 48 O     0.00000   -0.00250    1.42089
 49 Sn   -0.00000    0.01147   -2.43071
 50 Sn   -0.00000   -0.00839    1.40934
 51 O    -2.40236    0.02275   -0.71613
 52 O     2.40236    0.02275   -0.71613
 53 O    -0.00001    0.00630    0.06628
 54 O     0.00002    0.00248    0.39027
 55 Sn   -0.00000    0.01842    0.67477
 56 Sn    0.00005    0.05782    0.04400
 57 O    -0.98600   -0.01215    0.08858
 58 O     0.98593   -0.01215    0.08854
 59 O    -0.00006    0.04260   -0.31097
 60 O    -0.00004    0.01510    0.10133
 61 Sn   -0.00023    0.00119   -0.14472
 62 Sn    0.00059   -0.08706   -0.21889
 63 O    -0.03736    0.00286    0.05966
 64 O     0.03720    0.00286    0.05966
 65 O    -0.00149   -0.02335    0.12468
 66 O     0.00132    0.15265    0.30103
 67 Sn   -0.00405    0.00288   -0.58674
 68 Sn    0.01998   -0.07261   -0.14791
 69 O     0.12653   -0.00466    0.06881
 70 O    -0.12622   -0.00463    0.07104
 71 O     0.00880    0.37961    0.41062
 72 N     0.06897    0.00049   -0.08700
 73 N    -0.20379    0.02812   -0.27066

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            OO                    
                                  
          OSn  NO   SnO           
            O   N                 
         Sn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.181856    1.610601   26.384097    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.266663    1.616663   24.312164    ( 0.0000,  0.0000,  0.0000)
  73 N      2.707482    1.613290   25.312828    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:54:28  -1.99   +inf  -450.016042    4      1      
iter:   2  18:59:17  -2.67  -2.89  -450.021531    4      1      
iter:   3  19:04:04  -3.10  -3.05  -450.004652    4      1      
iter:   4  19:08:53  -3.35  -3.26  -449.991850    3      1      
iter:   5  19:13:41  -3.54  -3.61  -449.986934    3      1      
iter:   6  19:18:29  -3.92  -3.64  -449.989603    3      1      
iter:   7  19:23:17  -4.12  -3.77  -449.992715    3      1      
iter:   8  19:28:04  -4.46  -3.62  -449.986014    3      1      
iter:   9  19:32:53  -4.88  -4.13  -449.986098    2      1      
iter:  10  19:37:42  -5.26  -4.23  -449.987072    2      1      
iter:  11  19:42:31  -5.34  -4.38  -449.986306    2      1      
iter:  12  19:47:16  -5.79  -4.49  -449.987047    2      1      
iter:  13  19:52:02  -6.29  -4.69  -449.986713    2      1      
iter:  14  19:56:47  -6.74  -4.89  -449.986724    2      1      
iter:  15  20:01:35  -6.92  -4.95  -449.986721    2      1      
iter:  16  20:06:09  -7.05  -5.09  -449.986820    2      1      
iter:  17  20:10:40  -7.29  -5.19  -449.986797    2      1      
iter:  18  20:15:10  -7.61  -5.23  -449.986743    2      1      

Converged after 18 iterations.

Dipole moment: (-58.944175, -43.512045, 0.659542) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +776.884526
Potential:     -736.013060
External:        +0.000000
XC:            -509.805772
Entropy (-ST):   -0.250931
Local:          +19.073029
--------------------------
Free energy:   -450.112208
Extrapolated:  -449.986743

Fermi level: -5.90645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.24338    0.21483
  0   316     -6.24281    0.21479
  0   317     -6.11783    0.19827
  0   318     -5.91723    0.11709

  1   315     -6.24498    0.42988
  1   316     -6.24257    0.42954
  1   317     -6.11342    0.39463
  1   318     -5.57955    0.01629



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.41769
  1 Sn    0.00000    0.00510   -2.46513
  2 Sn    0.00000    0.01013    1.41370
  3 O    -2.38083   -0.00068   -0.70009
  4 O     2.38083   -0.00068   -0.70009
  5 O    -0.00001   -0.00775    0.05576
  6 O     0.00001   -0.00290    0.39260
  7 Sn   -0.00008   -0.00391    0.64671
  8 Sn    0.00032    0.00498    0.29837
  9 O    -0.92743    0.06600    0.05968
 10 O     0.92747    0.06614    0.05977
 11 O    -0.00003   -0.01283   -0.23433
 12 O     0.00031    0.00006    0.09599
 13 Sn   -0.00296    0.15010   -0.02211
 14 Sn    0.00141    0.00711   -0.94858
 15 O    -0.11657    0.04979    0.10415
 16 O     0.11440    0.05197    0.10371
 17 O     0.00668   -0.02036   -0.27128
 18 O    -0.00038    0.00299    1.10731
 19 Sn   -0.05080   -1.21134   -1.10368
 20 Ir    0.11963    0.06573    0.27732
 21 O     0.48347    0.06496    0.19412
 22 O    -0.51417    0.03741    0.15200
 23 O     0.09736   -0.01145    0.13827
 24 O     0.00000    0.00041    1.38144
 25 Sn    0.00000   -0.01660   -2.42733
 26 Sn   -0.00000   -0.00156    1.36947
 27 O    -2.40311   -0.02198   -0.71741
 28 O     2.40311   -0.02198   -0.71741
 29 O    -0.00001    0.00036    0.01585
 30 O     0.00002    0.00064    0.44099
 31 Sn   -0.00008   -0.01272    0.65449
 32 Sn    0.00006   -0.07924    0.00763
 33 O    -0.98665   -0.07624    0.05961
 34 O     0.98669   -0.07637    0.05970
 35 O    -0.00004   -0.07618   -0.39948
 36 O    -0.00004   -0.03205    0.10717
 37 Sn   -0.00297   -0.12148   -0.01339
 38 Sn    0.00049    0.07553   -0.23054
 39 O    -0.11267   -0.05083    0.09794
 40 O     0.11047   -0.05303    0.09753
 41 O    -0.00198    0.02502    0.12397
 42 O     0.00184   -0.15245    0.31868
 43 Sn   -0.05028    1.24069   -1.13598
 44 Sn    0.02381    0.08791   -0.15149
 45 O     0.50710   -0.07570    0.18755
 46 O    -0.53900   -0.04657    0.14463
 47 O     0.00918   -0.39896    0.39905
 48 O     0.00000   -0.00253    1.42091
 49 Sn   -0.00000    0.01146   -2.43094
 50 Sn   -0.00000   -0.00839    1.40859
 51 O    -2.40267    0.02275   -0.71644
 52 O     2.40267    0.02275   -0.71644
 53 O    -0.00001    0.00631    0.06659
 54 O     0.00002    0.00250    0.39080
 55 Sn   -0.00000    0.01842    0.67415
 56 Sn    0.00006    0.05774    0.04320
 57 O    -0.98594   -0.01215    0.08880
 58 O     0.98586   -0.01215    0.08875
 59 O    -0.00004    0.04269   -0.31035
 60 O    -0.00004    0.01525    0.10165
 61 Sn   -0.00037    0.00119   -0.14496
 62 Sn    0.00048   -0.08747   -0.21883
 63 O    -0.03718    0.00286    0.05957
 64 O     0.03697    0.00286    0.05961
 65 O    -0.00202   -0.02304    0.12452
 66 O     0.00188    0.15241    0.30035
 67 Sn   -0.00498    0.00286   -0.58530
 68 Sn    0.02411   -0.07432   -0.14509
 69 O     0.12574   -0.00468    0.06925
 70 O    -0.12578   -0.00462    0.07165
 71 O     0.00909    0.37788    0.41001
 72 N    -0.19696   -0.02725   -0.03326
 73 N    -0.09536   -0.03926   -0.12138

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.185664    1.610414   26.390109    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.270580    1.616102   24.317572    ( 0.0000,  0.0000,  0.0000)
  73 N      2.674415    1.611794   25.300185    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:24:31  -2.30   +inf  -449.994504    3      1      
iter:   2  20:29:22  -3.02  -3.15  -450.001364    3      1      
iter:   3  20:34:12  -3.45  -3.28  -449.994522    3      1      
iter:   4  20:39:02  -3.68  -3.50  -449.987000    3      1      
iter:   5  20:43:52  -3.99  -3.78  -449.987662    3      1      
iter:   6  20:48:41  -4.23  -3.76  -449.987748    3      1      
iter:   7  20:53:33  -4.58  -3.88  -449.988270    2      1      
iter:   8  20:58:23  -4.78  -3.85  -449.985812    3      1      
iter:   9  21:03:14  -5.37  -4.33  -449.985762    2      1      
iter:  10  21:08:04  -5.54  -4.37  -449.986070    2      1      
iter:  11  21:12:52  -5.90  -4.72  -449.985912    2      1      
iter:  12  21:17:37  -6.35  -4.78  -449.985988    2      1      
iter:  13  21:22:21  -6.43  -4.87  -449.986173    2      1      
iter:  14  21:27:06  -6.69  -4.94  -449.986114    2      1      
iter:  15  21:31:36  -7.07  -5.22  -449.986066    2      1      
iter:  16  21:36:06  -7.33  -5.35  -449.986079    2      1      
iter:  17  21:40:34  -7.58  -5.38  -449.986021    2      1      

Converged after 17 iterations.

Dipole moment: (-58.948909, -43.506489, 0.651835) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +776.341257
Potential:     -735.599451
External:        +0.000000
XC:            -509.669933
Entropy (-ST):   -0.250376
Local:          +19.067294
--------------------------
Free energy:   -450.111209
Extrapolated:  -449.986021

Fermi level: -5.91292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.24965    0.21482
  0   316     -6.24909    0.21478
  0   317     -6.12743    0.19894
  0   318     -5.92370    0.11709

  1   315     -6.25336    0.43015
  1   316     -6.24884    0.42951
  1   317     -6.12164    0.39540
  1   318     -5.58597    0.01628



Forces in eV/Ang:
  0 O    -0.00000    0.00219    1.41789
  1 Sn    0.00000    0.00510   -2.46538
  2 Sn    0.00000    0.01013    1.41350
  3 O    -2.38054   -0.00069   -0.69999
  4 O     2.38054   -0.00068   -0.69999
  5 O    -0.00001   -0.00775    0.05566
  6 O     0.00001   -0.00290    0.39250
  7 Sn   -0.00009   -0.00388    0.64681
  8 Sn    0.00033    0.00498    0.29859
  9 O    -0.92745    0.06596    0.05960
 10 O     0.92749    0.06609    0.05968
 11 O    -0.00001   -0.01284   -0.23439
 12 O     0.00020    0.00000    0.09546
 13 Sn   -0.00252    0.15061   -0.02220
 14 Sn    0.00125    0.00718   -0.94870
 15 O    -0.11664    0.05018    0.10424
 16 O     0.11478    0.05227    0.10364
 17 O     0.00926   -0.01936   -0.27547
 18 O    -0.00017    0.00296    1.10936
 19 Sn   -0.05111   -1.21391   -1.10277
 20 Ir    0.10413    0.06207    0.36560
 21 O     0.48164    0.06443    0.19045
 22 O    -0.51035    0.05151    0.15456
 23 O     0.04293   -0.00581   -0.00959
 24 O     0.00000    0.00040    1.38163
 25 Sn    0.00000   -0.01660   -2.42757
 26 Sn   -0.00000   -0.00157    1.36924
 27 O    -2.40282   -0.02197   -0.71731
 28 O     2.40282   -0.02197   -0.71731
 29 O    -0.00001    0.00037    0.01575
 30 O     0.00002    0.00067    0.44093
 31 Sn   -0.00009   -0.01274    0.65459
 32 Sn    0.00006   -0.07934    0.00776
 33 O    -0.98667   -0.07620    0.05953
 34 O     0.98671   -0.07633    0.05961
 35 O    -0.00002   -0.07624   -0.39955
 36 O    -0.00005   -0.03210    0.10721
 37 Sn   -0.00253   -0.12208   -0.01335
 38 Sn    0.00031    0.07571   -0.22983
 39 O    -0.11282   -0.05121    0.09800
 40 O     0.11093   -0.05332    0.09742
 41 O    -0.00228    0.02480    0.12411
 42 O     0.00209   -0.15267    0.31784
 43 Sn   -0.05064    1.24341   -1.13509
 44 Sn    0.02621    0.08843   -0.14964
 45 O     0.50532   -0.07499    0.18407
 46 O    -0.53514   -0.06068    0.14787
 47 O     0.00956   -0.39899    0.39757
 48 O     0.00000   -0.00254    1.42110
 49 Sn   -0.00000    0.01146   -2.43121
 50 Sn   -0.00000   -0.00838    1.40837
 51 O    -2.40238    0.02275   -0.71634
 52 O     2.40238    0.02275   -0.71634
 53 O    -0.00001    0.00630    0.06650
 54 O     0.00002    0.00247    0.39075
 55 Sn    0.00000    0.01841    0.67409
 56 Sn    0.00006    0.05785    0.04332
 57 O    -0.98598   -0.01215    0.08872
 58 O     0.98590   -0.01215    0.08866
 59 O    -0.00002    0.04276   -0.31040
 60 O    -0.00005    0.01531    0.10171
 61 Sn   -0.00040    0.00115   -0.14500
 62 Sn    0.00030   -0.08773   -0.21814
 63 O    -0.03709    0.00288    0.05935
 64 O     0.03681    0.00288    0.05943
 65 O    -0.00231   -0.02273    0.12466
 66 O     0.00211    0.15266    0.29950
 67 Sn   -0.00556    0.00279   -0.58380
 68 Sn    0.02649   -0.07499   -0.14329
 69 O     0.12548   -0.00465    0.06820
 70 O    -0.12572   -0.00459    0.07086
 71 O     0.00950    0.37797    0.40859
 72 N    -0.30089   -0.05447   -0.07983
 73 N     0.15310   -0.00927    0.11251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.182621    1.610224   26.390124    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.260161    1.615164   24.315768    ( 0.0000,  0.0000,  0.0000)
  73 N      2.671966    1.611328   25.300806    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:49:51  -3.57   +inf  -449.993230    3      1      
iter:   2  21:54:36  -4.28  -3.51  -449.987128    3      1      
iter:   3  21:59:21  -4.74  -3.69  -449.988280    3      1      
iter:   4  22:04:08  -4.64  -3.97  -449.988535    3      1      
iter:   5  22:08:53  -5.20  -4.24  -449.988695    3      1      
iter:   6  22:13:39  -5.38  -4.34  -449.988291    2      1      
iter:   7  22:18:25  -5.66  -4.51  -449.988589    2      1      
iter:   8  22:23:12  -6.07  -4.68  -449.988732    2      1      
iter:   9  22:27:58  -6.60  -4.77  -449.988659    2      1      
iter:  10  22:32:33  -6.75  -4.85  -449.988499    2      1      
iter:  11  22:37:03  -7.13  -5.23  -449.988484    2      1      
iter:  12  22:41:30  -7.52  -5.28  -449.988584    2      1      

Converged after 12 iterations.

Dipole moment: (-58.949024, -43.507242, 0.650052) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +776.639728
Potential:     -735.827738
External:        +0.000000
XC:            -509.741775
Entropy (-ST):   -0.250233
Local:          +19.066317
--------------------------
Free energy:   -450.113701
Extrapolated:  -449.988584

Fermi level: -5.91427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.25128    0.21483
  0   316     -6.25074    0.21480
  0   317     -6.12854    0.19889
  0   318     -5.92501    0.11707

  1   315     -6.25434    0.43010
  1   316     -6.25049    0.42956
  1   317     -6.12289    0.39536
  1   318     -5.58727    0.01627



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41768
  1 Sn    0.00000    0.00510   -2.46500
  2 Sn    0.00000    0.01013    1.41365
  3 O    -2.38062   -0.00069   -0.70035
  4 O     2.38062   -0.00069   -0.70035
  5 O    -0.00000   -0.00775    0.05519
  6 O     0.00001   -0.00290    0.39216
  7 Sn   -0.00008   -0.00387    0.64701
  8 Sn    0.00027    0.00497    0.29881
  9 O    -0.92749    0.06595    0.05948
 10 O     0.92753    0.06604    0.05954
 11 O     0.00000   -0.01285   -0.23443
 12 O    -0.00004   -0.00007    0.09529
 13 Sn   -0.00175    0.15107   -0.02192
 14 Sn    0.00098    0.00725   -0.94826
 15 O    -0.11637    0.05053    0.10456
 16 O     0.11535    0.05203    0.10386
 17 O     0.01669   -0.01824   -0.27571
 18 O     0.00006    0.00295    1.11127
 19 Sn   -0.05140   -1.21221   -1.10138
 20 Ir    0.07204    0.05856    0.35364
 21 O     0.48149    0.06550    0.19571
 22 O    -0.51278    0.04650    0.14981
 23 O     0.03007   -0.00708    0.02642
 24 O     0.00000    0.00040    1.38140
 25 Sn    0.00000   -0.01661   -2.42718
 26 Sn   -0.00000   -0.00158    1.36939
 27 O    -2.40290   -0.02197   -0.71768
 28 O     2.40290   -0.02197   -0.71768
 29 O    -0.00001    0.00038    0.01530
 30 O     0.00002    0.00068    0.44059
 31 Sn   -0.00008   -0.01275    0.65481
 32 Sn    0.00005   -0.07940    0.00785
 33 O    -0.98672   -0.07620    0.05941
 34 O     0.98675   -0.07629    0.05948
 35 O    -0.00001   -0.07620   -0.39966
 36 O    -0.00007   -0.03206    0.10726
 37 Sn   -0.00176   -0.12264   -0.01299
 38 Sn    0.00018    0.07547   -0.22995
 39 O    -0.11263   -0.05154    0.09831
 40 O     0.11158   -0.05306    0.09764
 41 O    -0.00218    0.02489    0.12437
 42 O     0.00195   -0.15281    0.31813
 43 Sn   -0.05086    1.24178   -1.13362
 44 Sn    0.02576    0.08810   -0.14842
 45 O     0.50488   -0.07638    0.19010
 46 O    -0.53705   -0.05649    0.14447
 47 O     0.01001   -0.40011    0.39851
 48 O     0.00000   -0.00251    1.42089
 49 Sn   -0.00000    0.01147   -2.43084
 50 Sn   -0.00000   -0.00837    1.40851
 51 O    -2.40246    0.02275   -0.71670
 52 O     2.40245    0.02275   -0.71670
 53 O    -0.00001    0.00629    0.06605
 54 O     0.00002    0.00246    0.39041
 55 Sn    0.00002    0.01840    0.67424
 56 Sn    0.00005    0.05791    0.04340
 57 O    -0.98603   -0.01215    0.08859
 58 O     0.98596   -0.01215    0.08853
 59 O    -0.00001    0.04273   -0.31048
 60 O    -0.00007    0.01528    0.10176
 61 Sn   -0.00034    0.00114   -0.14496
 62 Sn    0.00017   -0.08756   -0.21824
 63 O    -0.03718    0.00289    0.05953
 64 O     0.03687    0.00290    0.05960
 65 O    -0.00221   -0.02275    0.12488
 66 O     0.00196    0.15278    0.29980
 67 Sn   -0.00530    0.00279   -0.58341
 68 Sn    0.02602   -0.07470   -0.14228
 69 O     0.12565   -0.00459    0.06851
 70 O    -0.12590   -0.00453    0.07136
 71 O     0.00997    0.37925    0.40954
 72 N    -0.16707   -0.01861   -0.24592
 73 N     0.08743   -0.00765    0.21298

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.169056    1.608971   26.387324    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.224421    1.611383   24.301994    ( 0.0000,  0.0000,  0.0000)
  73 N      2.667984    1.608626   25.303031    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:50:48  -2.46   +inf  -450.005933    4      1      
iter:   2  22:55:36  -3.18  -3.21  -449.993499    4      1      
iter:   3  23:00:23  -3.60  -3.36  -449.995602    3      1      
iter:   4  23:05:10  -3.69  -3.61  -449.995420    3      1      
iter:   5  23:09:59  -3.98  -3.82  -449.995320    3      1      
iter:   6  23:14:46  -4.27  -3.88  -449.992421    2      1      
iter:   7  23:19:33  -4.45  -4.01  -449.993806    3      1      
iter:   8  23:24:20  -5.00  -4.22  -449.994381    2      1      
iter:   9  23:29:07  -5.35  -4.35  -449.994185    2      1      
iter:  10  23:33:55  -5.63  -4.44  -449.994412    2      1      
iter:  11  23:38:41  -5.94  -4.55  -449.994201    2      1      
iter:  12  23:43:30  -6.34  -4.72  -449.994095    2      1      
iter:  13  23:48:12  -6.45  -4.79  -449.994050    2      1      
iter:  14  23:52:56  -6.87  -5.06  -449.994157    2      1      
iter:  15  23:57:39  -7.07  -5.20  -449.994112    2      1      
iter:  16  00:02:22  -7.38  -5.32  -449.994116    2      1      
iter:  17  00:06:53  -7.82  -5.41  -449.994103    2      1      

Converged after 17 iterations.

Dipole moment: (-58.947654, -43.504885, 0.639416) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.102977
Potential:     -736.147798
External:        +0.000000
XC:            -509.885435
Entropy (-ST):   -0.249426
Local:          +19.060866
--------------------------
Free energy:   -450.118816
Extrapolated:  -449.994103

Fermi level: -5.92346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.25987    0.21479
  0   316     -6.25931    0.21475
  0   317     -6.13800    0.19894
  0   318     -5.93324    0.11654

  1   315     -6.26214    0.42991
  1   316     -6.25907    0.42947
  1   317     -6.13283    0.39568
  1   318     -5.59568    0.01615



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41761
  1 Sn    0.00000    0.00512   -2.46452
  2 Sn    0.00000    0.01013    1.41446
  3 O    -2.38071   -0.00069   -0.70044
  4 O     2.38071   -0.00069   -0.70043
  5 O     0.00001   -0.00775    0.05466
  6 O    -0.00001   -0.00289    0.39139
  7 Sn   -0.00003   -0.00380    0.64791
  8 Sn    0.00005    0.00492    0.30179
  9 O    -0.92725    0.06568    0.05899
 10 O     0.92725    0.06564    0.05899
 11 O     0.00003   -0.01289   -0.23523
 12 O    -0.00089   -0.00036    0.09119
 13 Sn    0.00103    0.15691   -0.01911
 14 Sn   -0.00041    0.00756   -0.95078
 15 O    -0.11598    0.05111    0.10463
 16 O     0.11798    0.05059    0.10366
 17 O     0.04341   -0.01345   -0.28712
 18 O    -0.00099    0.00299    1.11252
 19 Sn   -0.04806   -1.21811   -1.10628
 20 Ir   -0.05426    0.04237    0.27652
 21 O     0.48274    0.06700    0.20133
 22 O    -0.52073    0.02389    0.12354
 23 O     0.07819   -0.01704    0.13008
 24 O     0.00000    0.00040    1.38134
 25 Sn    0.00000   -0.01663   -2.42670
 26 Sn   -0.00000   -0.00157    1.37020
 27 O    -2.40298   -0.02197   -0.71776
 28 O     2.40298   -0.02197   -0.71776
 29 O    -0.00000    0.00043    0.01480
 30 O     0.00000    0.00076    0.43983
 31 Sn   -0.00003   -0.01279    0.65576
 32 Sn   -0.00002   -0.07973    0.00892
 33 O    -0.98651   -0.07596    0.05894
 34 O     0.98651   -0.07591    0.05894
 35 O     0.00003   -0.07595   -0.40048
 36 O    -0.00013   -0.03173    0.10684
 37 Sn    0.00103   -0.12898   -0.00965
 38 Sn   -0.00039    0.07435   -0.23021
 39 O    -0.11260   -0.05200    0.09833
 40 O     0.11456   -0.05149    0.09738
 41 O    -0.00188    0.02592    0.12477
 42 O     0.00134   -0.15301    0.31882
 43 Sn   -0.04753    1.24793   -1.13841
 44 Sn    0.02326    0.08781   -0.15124
 45 O     0.50534   -0.07856    0.19803
 46 O    -0.54329   -0.03639    0.12279
 47 O     0.01051   -0.40062    0.39732
 48 O     0.00000   -0.00251    1.42082
 49 Sn   -0.00000    0.01147   -2.43037
 50 Sn   -0.00000   -0.00838    1.40931
 51 O    -2.40254    0.02275   -0.71678
 52 O     2.40254    0.02275   -0.71678
 53 O    -0.00000    0.00624    0.06554
 54 O     0.00000    0.00237    0.38968
 55 Sn    0.00006    0.01836    0.67511
 56 Sn   -0.00001    0.05824    0.04443
 57 O    -0.98606   -0.01214    0.08828
 58 O     0.98602   -0.01213    0.08820
 59 O     0.00003    0.04254   -0.31119
 60 O    -0.00013    0.01499    0.10140
 61 Sn   -0.00017    0.00108   -0.14454
 62 Sn   -0.00040   -0.08678   -0.21850
 63 O    -0.03741    0.00294    0.05952
 64 O     0.03705    0.00294    0.05957
 65 O    -0.00188   -0.02347    0.12504
 66 O     0.00133    0.15292    0.30040
 67 Sn   -0.00454    0.00251   -0.58502
 68 Sn    0.02344   -0.07423   -0.14508
 69 O     0.12581   -0.00459    0.06770
 70 O    -0.12580   -0.00452    0.07077
 71 O     0.01058    0.38000    0.40867
 72 N     0.01079    0.01045   -0.07155
 73 N     0.00577   -0.01637    0.07619

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.163352    1.607807   26.385018    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.211006    1.608693   24.297628    ( 0.0000,  0.0000,  0.0000)
  73 N      2.657627    1.606193   25.298794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:16:10  -3.13   +inf  -449.997475    3      1      
iter:   2  00:20:57  -3.99  -3.49  -449.991518    3      1      
iter:   3  00:25:44  -4.56  -3.67  -449.992742    3      1      
iter:   4  00:30:32  -4.53  -3.90  -449.993107    3      1      
iter:   5  00:35:19  -4.92  -4.13  -449.993239    3      1      
iter:   6  00:40:05  -5.20  -4.19  -449.992319    2      1      
iter:   7  00:44:53  -5.36  -4.38  -449.992852    2      1      
iter:   8  00:49:40  -5.97  -4.61  -449.993015    2      1      
iter:   9  00:54:26  -6.49  -4.71  -449.992847    2      1      
iter:  10  00:59:13  -6.72  -4.82  -449.992783    2      1      
iter:  11  01:04:00  -7.07  -4.98  -449.992686    2      1      
iter:  12  01:08:44  -7.30  -5.13  -449.992799    2      1      
iter:  13  01:13:27  -7.73  -5.34  -449.992798    2      1      

Converged after 13 iterations.

Dipole moment: (-58.948363, -43.504487, 0.633447) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.379408
Potential:     -736.354016
External:        +0.000000
XC:            -509.953840
Entropy (-ST):   -0.248968
Local:          +19.060134
--------------------------
Free energy:   -450.117282
Extrapolated:  -449.992798

Fermi level: -5.92842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.26472    0.21478
  0   316     -6.26416    0.21474
  0   317     -6.14363    0.19908
  0   318     -5.93796    0.11641

  1   315     -6.26698    0.42989
  1   316     -6.26392    0.42945
  1   317     -6.13828    0.39590
  1   318     -5.60048    0.01613



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.41730
  1 Sn    0.00000    0.00513   -2.46418
  2 Sn    0.00000    0.01014    1.41490
  3 O    -2.38047   -0.00070   -0.70033
  4 O     2.38048   -0.00069   -0.70032
  5 O     0.00001   -0.00775    0.05436
  6 O    -0.00001   -0.00289    0.39097
  7 Sn   -0.00001   -0.00374    0.64844
  8 Sn   -0.00002    0.00489    0.30328
  9 O    -0.92715    0.06553    0.05878
 10 O     0.92714    0.06544    0.05876
 11 O     0.00005   -0.01293   -0.23558
 12 O    -0.00118   -0.00057    0.08912
 13 Sn    0.00207    0.15956   -0.01816
 14 Sn   -0.00079    0.00779   -0.95080
 15 O    -0.11593    0.05137    0.10477
 16 O     0.11910    0.05007    0.10357
 17 O     0.05378   -0.00996   -0.29424
 18 O    -0.00090    0.00297    1.11638
 19 Sn   -0.04965   -1.21737   -1.10483
 20 Ir   -0.10122    0.03096    0.25791
 21 O     0.48287    0.06833    0.20591
 22 O    -0.52388    0.01623    0.11165
 23 O     0.07610   -0.02029    0.16058
 24 O    -0.00000    0.00040    1.38103
 25 Sn    0.00000   -0.01664   -2.42637
 26 Sn   -0.00000   -0.00158    1.37062
 27 O    -2.40275   -0.02196   -0.71765
 28 O     2.40275   -0.02196   -0.71765
 29 O     0.00000    0.00046    0.01453
 30 O    -0.00001    0.00081    0.43944
 31 Sn   -0.00001   -0.01282    0.65631
 32 Sn   -0.00004   -0.07990    0.00957
 33 O    -0.98642   -0.07583    0.05874
 34 O     0.98641   -0.07573    0.05871
 35 O     0.00005   -0.07584   -0.40086
 36 O    -0.00016   -0.03152    0.10665
 37 Sn    0.00206   -0.13196   -0.00836
 38 Sn   -0.00058    0.07380   -0.23035
 39 O    -0.11281   -0.05219    0.09844
 40 O     0.11594   -0.05091    0.09725
 41 O    -0.00185    0.02640    0.12518
 42 O     0.00125   -0.15311    0.31896
 43 Sn   -0.04893    1.24748   -1.13685
 44 Sn    0.02299    0.08800   -0.14993
 45 O     0.50490   -0.08056    0.20435
 46 O    -0.54511   -0.03089    0.11469
 47 O     0.01088   -0.40173    0.39700
 48 O     0.00000   -0.00252    1.42051
 49 Sn   -0.00000    0.01148   -2.43007
 50 Sn   -0.00000   -0.00837    1.40973
 51 O    -2.40231    0.02275   -0.71667
 52 O     2.40231    0.02275   -0.71667
 53 O     0.00000    0.00621    0.06527
 54 O    -0.00001    0.00232    0.38930
 55 Sn    0.00008    0.01833    0.67554
 56 Sn   -0.00003    0.05842    0.04505
 57 O    -0.98609   -0.01213    0.08814
 58 O     0.98607   -0.01213    0.08805
 59 O     0.00005    0.04247   -0.31149
 60 O    -0.00016    0.01482    0.10126
 61 Sn   -0.00012    0.00101   -0.14433
 62 Sn   -0.00058   -0.08649   -0.21863
 63 O    -0.03748    0.00298    0.05953
 64 O     0.03707    0.00298    0.05959
 65 O    -0.00184   -0.02374    0.12534
 66 O     0.00123    0.15298    0.30055
 67 Sn   -0.00448    0.00243   -0.58395
 68 Sn    0.02315   -0.07457   -0.14412
 69 O     0.12549   -0.00442    0.06791
 70 O    -0.12549   -0.00432    0.07115
 71 O     0.01106    0.38156    0.40850
 72 N     0.16462    0.00270   -0.10795
 73 N    -0.06428   -0.03141    0.15502

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.158657    1.605848   26.381965    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207209    1.604397   24.295991    ( 0.0000,  0.0000,  0.0000)
  73 N      2.634983    1.601981   25.288271    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:42:14  -2.72   +inf  -449.990260    3      1      
iter:   2  01:47:00  -3.49  -3.91  -449.991746    2      1      
iter:   3  01:51:46  -3.94  -3.98  -449.991407    3      1      
iter:   4  01:56:34  -4.14  -4.04  -449.991345    3      1      
iter:   5  02:01:20  -4.50  -4.13  -449.990359    3      1      
iter:   6  02:06:07  -4.86  -4.33  -449.990039    2      1      
iter:   7  02:10:55  -5.19  -4.37  -449.990566    2      1      
iter:   8  02:15:40  -5.68  -4.61  -449.990813    2      1      
iter:   9  02:20:26  -5.94  -4.66  -449.990446    2      1      
iter:  10  02:25:13  -6.29  -4.86  -449.990553    2      1      
iter:  11  02:29:59  -6.59  -4.94  -449.990601    2      1      
iter:  12  02:34:46  -6.94  -5.16  -449.990580    2      1      
iter:  13  02:39:31  -7.25  -5.24  -449.990553    2      1      
iter:  14  02:44:17  -7.58  -5.50  -449.990585    2      1      

Converged after 14 iterations.

Dipole moment: (-58.951084, -43.503348, 0.627458) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.325584
Potential:     -736.314376
External:        +0.000000
XC:            -509.937541
Entropy (-ST):   -0.248293
Local:          +19.059894
--------------------------
Free energy:   -450.114732
Extrapolated:  -449.990585

Fermi level: -5.93352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.26969    0.21477
  0   316     -6.26913    0.21473
  0   317     -6.15071    0.19949
  0   318     -5.94279    0.11626

  1   315     -6.27321    0.43005
  1   316     -6.26888    0.42943
  1   317     -6.14447    0.39636
  1   318     -5.60529    0.01608



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41757
  1 Sn    0.00000    0.00514   -2.46403
  2 Sn    0.00000    0.01014    1.41504
  3 O    -2.38069   -0.00070   -0.70037
  4 O     2.38069   -0.00070   -0.70037
  5 O     0.00001   -0.00775    0.05432
  6 O    -0.00001   -0.00289    0.39095
  7 Sn   -0.00000   -0.00367    0.64860
  8 Sn   -0.00005    0.00485    0.30433
  9 O    -0.92701    0.06537    0.05873
 10 O     0.92699    0.06526    0.05870
 11 O     0.00006   -0.01297   -0.23572
 12 O    -0.00135   -0.00092    0.08695
 13 Sn    0.00270    0.16221   -0.01713
 14 Sn   -0.00120    0.00814   -0.95171
 15 O    -0.11604    0.05156    0.10478
 16 O     0.11989    0.04990    0.10338
 17 O     0.05962   -0.00432   -0.30366
 18 O    -0.00159    0.00307    1.11774
 19 Sn   -0.05188   -1.22016   -1.10610
 20 Ir   -0.12712    0.01205    0.27504
 21 O     0.48387    0.06877    0.20376
 22 O    -0.52400    0.01608    0.10187
 23 O    -0.01618   -0.03325    0.17112
 24 O     0.00000    0.00040    1.38131
 25 Sn    0.00000   -0.01665   -2.42622
 26 Sn   -0.00000   -0.00158    1.37074
 27 O    -2.40296   -0.02196   -0.71770
 28 O     2.40296   -0.02196   -0.71770
 29 O     0.00000    0.00049    0.01451
 30 O    -0.00001    0.00084    0.43942
 31 Sn   -0.00000   -0.01286    0.65653
 32 Sn   -0.00004   -0.08003    0.00972
 33 O    -0.98631   -0.07570    0.05870
 34 O     0.98629   -0.07559    0.05866
 35 O     0.00007   -0.07576   -0.40097
 36 O    -0.00017   -0.03146    0.10660
 37 Sn    0.00266   -0.13513   -0.00674
 38 Sn   -0.00077    0.07343   -0.23017
 39 O    -0.11335   -0.05224    0.09838
 40 O     0.11712   -0.05063    0.09699
 41 O    -0.00205    0.02682    0.12537
 42 O     0.00130   -0.15323    0.31869
 43 Sn   -0.05111    1.25050   -1.13765
 44 Sn    0.02387    0.08853   -0.14936
 45 O     0.50480   -0.08167    0.20500
 46 O    -0.54311   -0.03341    0.11132
 47 O     0.01062   -0.40137    0.39529
 48 O     0.00000   -0.00251    1.42080
 49 Sn   -0.00000    0.01148   -2.42994
 50 Sn   -0.00000   -0.00837    1.40984
 51 O    -2.40252    0.02275   -0.71671
 52 O     2.40252    0.02275   -0.71671
 53 O     0.00000    0.00619    0.06524
 54 O    -0.00001    0.00228    0.38931
 55 Sn    0.00009    0.01829    0.67580
 56 Sn   -0.00004    0.05856    0.04514
 57 O    -0.98610   -0.01211    0.08821
 58 O     0.98608   -0.01211    0.08812
 59 O     0.00007    0.04246   -0.31147
 60 O    -0.00017    0.01480    0.10128
 61 Sn   -0.00014    0.00093   -0.14407
 62 Sn   -0.00077   -0.08652   -0.21845
 63 O    -0.03745    0.00304    0.05941
 64 O     0.03700    0.00304    0.05948
 65 O    -0.00202   -0.02379    0.12528
 66 O     0.00125    0.15307    0.30018
 67 Sn   -0.00511    0.00206   -0.58349
 68 Sn    0.02400   -0.07523   -0.14406
 69 O     0.12510   -0.00454    0.06744
 70 O    -0.12498   -0.00443    0.07064
 71 O     0.01089    0.38113    0.40715
 72 N     0.10964   -0.00968   -0.08368
 73 N     0.12443   -0.02842    0.06364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.158680    1.605432   26.379728    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.216595    1.604552   24.296576    ( 0.0000,  0.0000,  0.0000)
  73 N      2.645677    1.601889   25.289688    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:13:56  -3.30   +inf  -449.991958    3      1      
iter:   2  03:18:41  -4.14  -3.97  -449.993022    3      1      
iter:   3  03:23:27  -4.66  -4.06  -449.992463    2      1      
iter:   4  03:28:14  -4.76  -4.22  -449.991853    3      1      
iter:   5  03:33:01  -5.38  -4.35  -449.992244    2      1      
iter:   6  03:37:47  -5.47  -4.49  -449.992389    2      1      
iter:   7  03:42:36  -5.64  -4.62  -449.991813    2      1      
iter:   8  03:47:23  -6.29  -4.83  -449.991789    2      1      
iter:   9  03:52:09  -6.93  -4.88  -449.991950    2      1      
iter:  10  03:56:57  -7.05  -5.01  -449.991928    2      1      
iter:  11  04:01:34  -7.33  -5.12  -449.992061    2      1      
iter:  12  04:06:02  -7.47  -5.28  -449.992028    2      1      

Converged after 12 iterations.

Dipole moment: (-58.949407, -43.504722, 0.629266) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.253964
Potential:     -736.265220
External:        +0.000000
XC:            -509.915291
Entropy (-ST):   -0.248447
Local:          +19.058742
--------------------------
Free energy:   -450.116252
Extrapolated:  -449.992028

Fermi level: -5.93200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.26833    0.21479
  0   316     -6.26776    0.21475
  0   317     -6.14852    0.19935
  0   318     -5.94127    0.11626

  1   315     -6.27127    0.42999
  1   316     -6.26753    0.42946
  1   317     -6.14261    0.39622
  1   318     -5.60374    0.01608



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41774
  1 Sn    0.00000    0.00513   -2.46394
  2 Sn    0.00000    0.01014    1.41500
  3 O    -2.38086   -0.00070   -0.70058
  4 O     2.38087   -0.00070   -0.70058
  5 O     0.00001   -0.00774    0.05419
  6 O    -0.00001   -0.00289    0.39083
  7 Sn   -0.00002   -0.00367    0.64856
  8 Sn    0.00003    0.00485    0.30392
  9 O    -0.92707    0.06540    0.05869
 10 O     0.92706    0.06533    0.05867
 11 O     0.00003   -0.01297   -0.23579
 12 O    -0.00104   -0.00089    0.08739
 13 Sn    0.00149    0.16177   -0.01707
 14 Sn   -0.00068    0.00808   -0.95170
 15 O    -0.11634    0.05126    0.10481
 16 O     0.11922    0.05024    0.10341
 17 O     0.05096   -0.00462   -0.30333
 18 O    -0.00176    0.00298    1.11709
 19 Sn   -0.05545   -1.22142   -1.10823
 20 Ir   -0.07511    0.01364    0.25656
 21 O     0.48551    0.06848    0.20201
 22 O    -0.52289    0.01666    0.10501
 23 O     0.03969   -0.03411    0.10905
 24 O     0.00000    0.00041    1.38148
 25 Sn    0.00000   -0.01665   -2.42613
 26 Sn    0.00000   -0.00158    1.37070
 27 O    -2.40314   -0.02197   -0.71791
 28 O     2.40314   -0.02197   -0.71791
 29 O    -0.00000    0.00048    0.01438
 30 O    -0.00000    0.00083    0.43929
 31 Sn   -0.00002   -0.01286    0.65648
 32 Sn   -0.00003   -0.07999    0.00955
 33 O    -0.98637   -0.07573    0.05865
 34 O     0.98636   -0.07566    0.05863
 35 O     0.00005   -0.07577   -0.40102
 36 O    -0.00015   -0.03149    0.10659
 37 Sn    0.00146   -0.13456   -0.00690
 38 Sn   -0.00055    0.07349   -0.23026
 39 O    -0.11362   -0.05196    0.09839
 40 O     0.11643   -0.05096    0.09700
 41 O    -0.00210    0.02663    0.12515
 42 O     0.00141   -0.15329    0.31859
 43 Sn   -0.05444    1.25146   -1.13865
 44 Sn    0.02408    0.08821   -0.14874
 45 O     0.50592   -0.08161    0.20421
 46 O    -0.54161   -0.03404    0.11534
 47 O     0.00977   -0.40118    0.39596
 48 O     0.00000   -0.00249    1.42096
 49 Sn   -0.00000    0.01148   -2.42983
 50 Sn    0.00000   -0.00838    1.40981
 51 O    -2.40270    0.02276   -0.71692
 52 O     2.40270    0.02276   -0.71693
 53 O    -0.00000    0.00618    0.06510
 54 O    -0.00000    0.00229    0.38917
 55 Sn    0.00008    0.01829    0.67578
 56 Sn   -0.00002    0.05852    0.04497
 57 O    -0.98613   -0.01211    0.08815
 58 O     0.98610   -0.01211    0.08806
 59 O     0.00004    0.04246   -0.31153
 60 O    -0.00014    0.01482    0.10125
 61 Sn   -0.00020    0.00091   -0.14426
 62 Sn   -0.00054   -0.08651   -0.21850
 63 O    -0.03742    0.00303    0.05937
 64 O     0.03703    0.00303    0.05940
 65 O    -0.00208   -0.02359    0.12519
 66 O     0.00136    0.15317    0.30019
 67 Sn   -0.00563    0.00219   -0.58312
 68 Sn    0.02429   -0.07548   -0.14469
 69 O     0.12530   -0.00448    0.06791
 70 O    -0.12506   -0.00439    0.07070
 71 O     0.00994    0.38078    0.40751
 72 N     0.06956   -0.00978   -0.05389
 73 N     0.04848   -0.01772    0.10726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.158025    1.604884   26.378509    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.227505    1.605749   24.298309    ( 0.0000,  0.0000,  0.0000)
  73 N      2.658806    1.602678   25.293823    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:15:19  -3.13   +inf  -449.992632    3      1      
iter:   2  04:20:06  -3.94  -3.61  -449.995712    3      1      
iter:   3  04:24:52  -4.46  -3.75  -449.994033    3      1      
iter:   4  04:29:38  -4.50  -3.97  -449.991725    3      1      
iter:   5  04:34:23  -5.11  -4.08  -449.993212    3      1      
iter:   6  04:39:11  -5.16  -4.20  -449.993582    2      1      
iter:   7  04:43:57  -5.35  -4.25  -449.992362    2      1      
iter:   8  04:48:43  -5.83  -4.62  -449.992135    2      1      
iter:   9  04:53:30  -6.38  -4.70  -449.992296    2      1      
iter:  10  04:58:13  -6.77  -4.78  -449.992397    2      1      
iter:  11  05:02:55  -6.96  -4.97  -449.992551    2      1      
iter:  12  05:07:39  -7.12  -5.11  -449.992473    2      1      
iter:  13  05:12:21  -7.70  -5.29  -449.992445    2      1      

Converged after 13 iterations.

Dipole moment: (-58.947621, -43.506199, 0.633424) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.013498
Potential:     -736.081579
External:        +0.000000
XC:            -509.858944
Entropy (-ST):   -0.248750
Local:          +19.058955
--------------------------
Free energy:   -450.116820
Extrapolated:  -449.992445

Fermi level: -5.92848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.26479    0.21478
  0   316     -6.26422    0.21474
  0   317     -6.14419    0.19919
  0   318     -5.93795    0.11637

  1   315     -6.26727    0.42992
  1   316     -6.26399    0.42945
  1   317     -6.13870    0.39605
  1   318     -5.60043    0.01611



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41755
  1 Sn    0.00000    0.00512   -2.46402
  2 Sn    0.00000    0.01014    1.41510
  3 O    -2.38065   -0.00070   -0.70037
  4 O     2.38065   -0.00070   -0.70036
  5 O     0.00000   -0.00775    0.05445
  6 O    -0.00000   -0.00289    0.39112
  7 Sn   -0.00003   -0.00371    0.64828
  8 Sn    0.00010    0.00487    0.30312
  9 O    -0.92711    0.06551    0.05881
 10 O     0.92711    0.06549    0.05882
 11 O     0.00001   -0.01295   -0.23562
 12 O    -0.00070   -0.00079    0.08875
 13 Sn    0.00035    0.16000   -0.01760
 14 Sn   -0.00015    0.00796   -0.95133
 15 O    -0.11655    0.05098    0.10466
 16 O     0.11821    0.05073    0.10347
 17 O     0.04032   -0.00642   -0.29897
 18 O    -0.00153    0.00297    1.11655
 19 Sn   -0.05532   -1.22047   -1.10855
 20 Ir   -0.02490    0.01990    0.24790
 21 O     0.48645    0.06724    0.19836
 22 O    -0.52227    0.01988    0.11263
 23 O     0.09767   -0.03211    0.05378
 24 O    -0.00000    0.00041    1.38130
 25 Sn    0.00000   -0.01663   -2.42621
 26 Sn    0.00000   -0.00157    1.37080
 27 O    -2.40293   -0.02197   -0.71769
 28 O     2.40293   -0.02197   -0.71769
 29 O    -0.00000    0.00046    0.01461
 30 O     0.00000    0.00079    0.43956
 31 Sn   -0.00003   -0.01283    0.65618
 32 Sn   -0.00001   -0.07985    0.00932
 33 O    -0.98640   -0.07582    0.05877
 34 O     0.98640   -0.07580    0.05878
 35 O     0.00002   -0.07585   -0.40084
 36 O    -0.00012   -0.03161    0.10656
 37 Sn    0.00034   -0.13261   -0.00763
 38 Sn   -0.00030    0.07384   -0.23023
 39 O    -0.11369   -0.05171    0.09825
 40 O     0.11529   -0.05148    0.09708
 41 O    -0.00208    0.02636    0.12476
 42 O     0.00150   -0.15317    0.31837
 43 Sn   -0.05429    1.25035   -1.13876
 44 Sn    0.02403    0.08809   -0.14934
 45 O     0.50691   -0.08024    0.20013
 46 O    -0.54145   -0.03628    0.12112
 47 O     0.00945   -0.40100    0.39599
 48 O     0.00000   -0.00252    1.42078
 49 Sn   -0.00000    0.01147   -2.42989
 50 Sn    0.00000   -0.00839    1.40992
 51 O    -2.40248    0.02275   -0.71671
 52 O     2.40248    0.02275   -0.71671
 53 O    -0.00000    0.00621    0.06535
 54 O     0.00000    0.00233    0.38943
 55 Sn    0.00006    0.01831    0.67560
 56 Sn   -0.00001    0.05837    0.04475
 57 O    -0.98608   -0.01212    0.08822
 58 O     0.98604   -0.01212    0.08815
 59 O     0.00002    0.04252   -0.31139
 60 O    -0.00011    0.01492    0.10120
 61 Sn   -0.00025    0.00094   -0.14423
 62 Sn   -0.00029   -0.08672   -0.21847
 63 O    -0.03734    0.00301    0.05932
 64 O     0.03700    0.00301    0.05935
 65 O    -0.00206   -0.02343    0.12488
 66 O     0.00146    0.15308    0.30000
 67 Sn   -0.00563    0.00227   -0.58361
 68 Sn    0.02428   -0.07552   -0.14554
 69 O     0.12536   -0.00452    0.06787
 70 O    -0.12516   -0.00444    0.07048
 71 O     0.00955    0.38045    0.40741
 72 N    -0.04174   -0.00664    0.04226
 73 N    -0.00539   -0.04636    0.02563

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.154581    1.603804   26.377587    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.224279    1.604653   24.297615    ( 0.0000,  0.0000,  0.0000)
  73 N      2.652988    1.601119   25.291828    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:31:24  -3.84   +inf  -449.992376    3      1      
iter:   2  05:36:11  -4.70  -4.44  -449.992366    2      1      
iter:   3  05:40:56  -5.15  -4.48  -449.992480    3      1      
iter:   4  05:45:43  -5.45  -4.57  -449.992256    3      1      
iter:   5  05:50:28  -5.79  -4.68  -449.992131    2      1      
iter:   6  05:55:15  -6.00  -4.91  -449.992103    2      1      
iter:   7  06:00:03  -6.49  -5.02  -449.992314    2      1      
iter:   8  06:04:49  -7.06  -5.19  -449.992301    2      1      
iter:   9  06:09:36  -7.53  -5.36  -449.992315    2      1      

Converged after 9 iterations.

Dipole moment: (-58.947721, -43.505857, 0.631427) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +776.994294
Potential:     -736.061998
External:        +0.000000
XC:            -509.858973
Entropy (-ST):   -0.248478
Local:          +19.058599
--------------------------
Free energy:   -450.116554
Extrapolated:  -449.992315

Fermi level: -5.92998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.26649    0.21480
  0   316     -6.26592    0.21476
  0   317     -6.14606    0.19926
  0   318     -5.93954    0.11642

  1   315     -6.26878    0.42992
  1   316     -6.26569    0.42948
  1   317     -6.14040    0.39614
  1   318     -5.60203    0.01612



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41783
  1 Sn    0.00000    0.00513   -2.46400
  2 Sn    0.00000    0.01014    1.41533
  3 O    -2.38055   -0.00070   -0.70027
  4 O     2.38055   -0.00070   -0.70027
  5 O     0.00000   -0.00775    0.05431
  6 O    -0.00000   -0.00289    0.39097
  7 Sn   -0.00003   -0.00370    0.64848
  8 Sn    0.00007    0.00485    0.30351
  9 O    -0.92711    0.06544    0.05876
 10 O     0.92710    0.06541    0.05877
 11 O     0.00003   -0.01296   -0.23568
 12 O    -0.00085   -0.00089    0.08815
 13 Sn    0.00069    0.16060   -0.01771
 14 Sn   -0.00011    0.00806   -0.95105
 15 O    -0.11661    0.05114    0.10477
 16 O     0.11862    0.05063    0.10351
 17 O     0.04342   -0.00500   -0.30243
 18 O    -0.00054    0.00276    1.12009
 19 Sn   -0.05122   -1.21749   -1.10470
 20 Ir   -0.04578    0.01425    0.25217
 21 O     0.48530    0.06627    0.19823
 22 O    -0.52408    0.02241    0.11376
 23 O     0.06801   -0.03428    0.04551
 24 O     0.00000    0.00040    1.38157
 25 Sn    0.00000   -0.01664   -2.42619
 26 Sn   -0.00000   -0.00157    1.37105
 27 O    -2.40282   -0.02196   -0.71760
 28 O     2.40282   -0.02197   -0.71759
 29 O    -0.00000    0.00046    0.01446
 30 O     0.00000    0.00081    0.43943
 31 Sn   -0.00003   -0.01283    0.65639
 32 Sn   -0.00001   -0.07992    0.00956
 33 O    -0.98640   -0.07577    0.05872
 34 O     0.98640   -0.07573    0.05873
 35 O     0.00003   -0.07581   -0.40093
 36 O    -0.00014   -0.03152    0.10658
 37 Sn    0.00069   -0.13334   -0.00767
 38 Sn   -0.00031    0.07370   -0.23013
 39 O    -0.11388   -0.05185    0.09835
 40 O     0.11583   -0.05136    0.09711
 41 O    -0.00203    0.02662    0.12503
 42 O     0.00156   -0.15318    0.31841
 43 Sn   -0.05027    1.24814   -1.13626
 44 Sn    0.02410    0.08829   -0.14911
 45 O     0.50616   -0.07947    0.19972
 46 O    -0.54319   -0.03964    0.12256
 47 O     0.01034   -0.40187    0.39564
 48 O     0.00000   -0.00251    1.42105
 49 Sn   -0.00000    0.01147   -2.42988
 50 Sn   -0.00000   -0.00838    1.41016
 51 O    -2.40238    0.02275   -0.71662
 52 O     2.40238    0.02275   -0.71662
 53 O    -0.00000    0.00620    0.06519
 54 O     0.00000    0.00231    0.38931
 55 Sn    0.00006    0.01830    0.67568
 56 Sn   -0.00001    0.05845    0.04498
 57 O    -0.98612   -0.01211    0.08818
 58 O     0.98608   -0.01211    0.08811
 59 O     0.00003    0.04250   -0.31144
 60 O    -0.00014    0.01485    0.10123
 61 Sn   -0.00026    0.00090   -0.14419
 62 Sn   -0.00029   -0.08668   -0.21841
 63 O    -0.03735    0.00302    0.05939
 64 O     0.03699    0.00302    0.05940
 65 O    -0.00201   -0.02357    0.12517
 66 O     0.00153    0.15304    0.30007
 67 Sn   -0.00479    0.00235   -0.58357
 68 Sn    0.02426   -0.07530   -0.14418
 69 O     0.12519   -0.00415    0.06742
 70 O    -0.12535   -0.00402    0.07050
 71 O     0.01062    0.38225    0.40701
 72 N    -0.03214   -0.00497    0.05613
 73 N     0.04730   -0.02770    0.03548

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.141751    1.599401   26.372081    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.220489    1.601943   24.297176    ( 0.0000,  0.0000,  0.0000)
  73 N      2.645617    1.596307   25.289135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:40:48  -3.14   +inf  -449.990773    3      1      
iter:   2  06:45:37  -4.05  -4.08  -449.990512    3      1      
iter:   3  06:50:25  -4.60  -4.12  -449.990822    2      1      
iter:   4  06:55:14  -4.67  -4.22  -449.991308    2      1      
iter:   5  07:00:02  -4.94  -4.34  -449.991200    2      1      
iter:   6  07:04:50  -5.38  -4.47  -449.990694    2      1      
iter:   7  07:09:37  -5.67  -4.73  -449.991020    2      1      
iter:   8  07:14:25  -6.15  -4.88  -449.990974    2      1      
iter:   9  07:19:12  -6.46  -4.96  -449.990803    2      1      
iter:  10  07:23:58  -6.88  -5.05  -449.990786    2      1      
iter:  11  07:28:45  -7.17  -5.28  -449.990851    2      1      
iter:  12  07:33:30  -7.52  -5.32  -449.990848    2      1      

Converged after 12 iterations.

Dipole moment: (-58.948162, -43.509583, 0.632294) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.065882
Potential:     -736.115964
External:        +0.000000
XC:            -509.873337
Entropy (-ST):   -0.248691
Local:          +19.056916
--------------------------
Free energy:   -450.115194
Extrapolated:  -449.990848

Fermi level: -5.92947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.26569    0.21478
  0   316     -6.26514    0.21474
  0   317     -6.14523    0.19919
  0   318     -5.93883    0.11631

  1   315     -6.26852    0.42996
  1   316     -6.26489    0.42944
  1   317     -6.13957    0.39600
  1   318     -5.60132    0.01609



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41758
  1 Sn    0.00000    0.00513   -2.46394
  2 Sn    0.00000    0.01014    1.41499
  3 O    -2.38072   -0.00070   -0.70049
  4 O     2.38072   -0.00070   -0.70049
  5 O     0.00000   -0.00775    0.05416
  6 O    -0.00001   -0.00289    0.39084
  7 Sn   -0.00003   -0.00368    0.64849
  8 Sn    0.00007    0.00484    0.30350
  9 O    -0.92713    0.06543    0.05872
 10 O     0.92713    0.06539    0.05872
 11 O     0.00003   -0.01301   -0.23564
 12 O    -0.00087   -0.00113    0.08840
 13 Sn    0.00101    0.16042   -0.01829
 14 Sn   -0.00033    0.00838   -0.95141
 15 O    -0.11632    0.05105    0.10478
 16 O     0.11845    0.05048    0.10365
 17 O     0.04517   -0.00164   -0.30197
 18 O    -0.00084    0.00309    1.11537
 19 Sn   -0.05146   -1.22123   -1.10706
 20 Ir   -0.05231    0.00292    0.24683
 21 O     0.48352    0.06683    0.19856
 22 O    -0.52335    0.02056    0.11101
 23 O     0.07176   -0.01617    0.05364
 24 O     0.00000    0.00040    1.38132
 25 Sn    0.00000   -0.01664   -2.42612
 26 Sn   -0.00000   -0.00158    1.37070
 27 O    -2.40299   -0.02196   -0.71782
 28 O     2.40300   -0.02196   -0.71782
 29 O    -0.00000    0.00047    0.01434
 30 O     0.00000    0.00081    0.43929
 31 Sn   -0.00004   -0.01283    0.65647
 32 Sn   -0.00001   -0.07996    0.00962
 33 O    -0.98644   -0.07579    0.05869
 34 O     0.98644   -0.07574    0.05868
 35 O     0.00004   -0.07578   -0.40099
 36 O    -0.00013   -0.03149    0.10669
 37 Sn    0.00099   -0.13344   -0.00753
 38 Sn   -0.00041    0.07355   -0.23007
 39 O    -0.11381   -0.05174    0.09837
 40 O     0.11589   -0.05120    0.09724
 41 O    -0.00204    0.02667    0.12554
 42 O     0.00151   -0.15321    0.31885
 43 Sn   -0.05056    1.25160   -1.13895
 44 Sn    0.02418    0.08843   -0.15054
 45 O     0.50445   -0.08061    0.20102
 46 O    -0.54188   -0.03928    0.12212
 47 O     0.01048   -0.40089    0.39577
 48 O     0.00000   -0.00252    1.42081
 49 Sn   -0.00000    0.01147   -2.42984
 50 Sn   -0.00000   -0.00837    1.40981
 51 O    -2.40256    0.02275   -0.71684
 52 O     2.40255    0.02275   -0.71684
 53 O    -0.00000    0.00620    0.06507
 54 O     0.00000    0.00231    0.38920
 55 Sn    0.00006    0.01827    0.67563
 56 Sn   -0.00001    0.05848    0.04502
 57 O    -0.98614   -0.01210    0.08812
 58 O     0.98610   -0.01210    0.08804
 59 O     0.00004    0.04252   -0.31143
 60 O    -0.00013    0.01486    0.10144
 61 Sn   -0.00018    0.00083   -0.14444
 62 Sn   -0.00039   -0.08689   -0.21835
 63 O    -0.03746    0.00312    0.05953
 64 O     0.03706    0.00312    0.05959
 65 O    -0.00201   -0.02334    0.12547
 66 O     0.00145    0.15304    0.30059
 67 Sn   -0.00488    0.00190   -0.58405
 68 Sn    0.02426   -0.07548   -0.14507
 69 O     0.12546   -0.00421    0.06743
 70 O    -0.12544   -0.00400    0.07058
 71 O     0.01100    0.38136    0.40819
 72 N    -0.01819   -0.00224    0.06329
 73 N     0.05063    0.01559    0.03397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.131304    1.596346   26.368733    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.215444    1.600506   24.297606    ( 0.0000,  0.0000,  0.0000)
  73 N      2.639254    1.593664   25.288144    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:56:29  -3.34   +inf  -449.990856    3      1      
iter:   2  08:01:16  -4.25  -3.89  -449.988941    3      1      
iter:   3  08:06:02  -4.80  -4.03  -449.989425    3      1      
iter:   4  08:10:49  -4.78  -4.22  -449.989334    2      1      
iter:   5  08:15:35  -5.31  -4.36  -449.989445    2      1      
iter:   6  08:20:22  -5.49  -4.55  -449.989440    2      1      
iter:   7  08:25:10  -5.63  -4.64  -449.989304    2      1      
iter:   8  08:29:59  -6.26  -4.91  -449.989320    2      1      
iter:   9  08:34:45  -6.70  -5.04  -449.989348    2      1      
iter:  10  08:39:33  -7.03  -5.08  -449.989411    2      1      
iter:  11  08:44:18  -7.36  -5.32  -449.989394    2      1      
iter:  12  08:49:01  -7.79  -5.40  -449.989324    2      1      

Converged after 12 iterations.

Dipole moment: (-58.949178, -43.512878, 0.633417) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.147405
Potential:     -736.176431
External:        +0.000000
XC:            -509.891841
Entropy (-ST):   -0.248923
Local:          +19.056005
--------------------------
Free energy:   -450.113786
Extrapolated:  -449.989324

Fermi level: -5.92851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.26462    0.21477
  0   316     -6.26407    0.21473
  0   317     -6.14391    0.19912
  0   318     -5.93811    0.11644

  1   315     -6.26766    0.42997
  1   316     -6.26381    0.42942
  1   317     -6.13826    0.39585
  1   318     -5.60063    0.01613



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.41727
  1 Sn    0.00000    0.00512   -2.46427
  2 Sn    0.00000    0.01014    1.41505
  3 O    -2.38036   -0.00070   -0.69982
  4 O     2.38036   -0.00070   -0.69982
  5 O     0.00001   -0.00775    0.05488
  6 O    -0.00001   -0.00289    0.39132
  7 Sn   -0.00002   -0.00369    0.64837
  8 Sn    0.00005    0.00482    0.30319
  9 O    -0.92707    0.06549    0.05892
 10 O     0.92706    0.06543    0.05891
 11 O     0.00003   -0.01301   -0.23549
 12 O    -0.00096   -0.00120    0.08891
 13 Sn    0.00124    0.15921   -0.01854
 14 Sn   -0.00043    0.00842   -0.95113
 15 O    -0.11579    0.05124    0.10473
 16 O     0.11824    0.05046    0.10353
 17 O     0.04799   -0.00019   -0.29982
 18 O    -0.00095    0.00296    1.11446
 19 Sn   -0.05323   -1.21948   -1.10726
 20 Ir   -0.06301   -0.00124    0.24991
 21 O     0.48354    0.06818    0.20048
 22 O    -0.52415    0.01828    0.10748
 23 O     0.09239   -0.00639    0.07025
 24 O     0.00000    0.00040    1.38101
 25 Sn    0.00000   -0.01664   -2.42646
 26 Sn   -0.00000   -0.00158    1.37077
 27 O    -2.40263   -0.02196   -0.71715
 28 O     2.40263   -0.02197   -0.71715
 29 O    -0.00000    0.00046    0.01503
 30 O    -0.00000    0.00080    0.43976
 31 Sn   -0.00003   -0.01281    0.65634
 32 Sn   -0.00002   -0.07989    0.00962
 33 O    -0.98638   -0.07585    0.05889
 34 O     0.98638   -0.07579    0.05888
 35 O     0.00004   -0.07581   -0.40086
 36 O    -0.00014   -0.03156    0.10660
 37 Sn    0.00124   -0.13234   -0.00786
 38 Sn   -0.00046    0.07364   -0.23006
 39 O    -0.11341   -0.05187    0.09827
 40 O     0.11580   -0.05111    0.09706
 41 O    -0.00203    0.02661    0.12501
 42 O     0.00146   -0.15319    0.31833
 43 Sn   -0.05178    1.25008   -1.13753
 44 Sn    0.02415    0.08795   -0.14840
 45 O     0.50362   -0.08215    0.20459
 46 O    -0.54166   -0.03781    0.12160
 47 O     0.01057   -0.40090    0.39609
 48 O     0.00000   -0.00252    1.42049
 49 Sn   -0.00000    0.01148   -2.43016
 50 Sn   -0.00000   -0.00837    1.40987
 51 O    -2.40219    0.02275   -0.71616
 52 O     2.40219    0.02275   -0.71617
 53 O    -0.00000    0.00622    0.06577
 54 O    -0.00000    0.00232    0.38967
 55 Sn    0.00007    0.01826    0.67556
 56 Sn   -0.00002    0.05842    0.04499
 57 O    -0.98604   -0.01210    0.08829
 58 O     0.98600   -0.01210    0.08821
 59 O     0.00004    0.04255   -0.31126
 60 O    -0.00014    0.01493    0.10133
 61 Sn   -0.00018    0.00080   -0.14435
 62 Sn   -0.00043   -0.08701   -0.21837
 63 O    -0.03739    0.00310    0.05941
 64 O     0.03700    0.00310    0.05946
 65 O    -0.00199   -0.02318    0.12496
 66 O     0.00140    0.15307    0.30001
 67 Sn   -0.00500    0.00185   -0.58349
 68 Sn    0.02442   -0.07585   -0.14499
 69 O     0.12542   -0.00424    0.06754
 70 O    -0.12542   -0.00407    0.07069
 71 O     0.01101    0.38121    0.40807
 72 N     0.04423    0.00585    0.02146
 73 N     0.06063    0.04159    0.07182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.094104    1.585987   26.358297    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.192148    1.595413   24.297898    ( 0.0000,  0.0000,  0.0000)
  73 N      2.614117    1.584605   25.284825    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:01:41  -2.22   +inf  -449.994174    3      1      
iter:   2  09:06:28  -3.13  -3.26  -449.983712    4      1      
iter:   3  09:11:15  -3.71  -3.43  -449.984759    3      1      
iter:   4  09:16:04  -3.64  -3.64  -449.981149    2      1      
iter:   5  09:20:51  -4.17  -3.78  -449.981933    3      1      
iter:   6  09:25:37  -4.39  -3.88  -449.981224    3      1      
iter:   7  09:30:25  -4.46  -4.08  -449.980809    3      1      
iter:   8  09:35:12  -5.14  -4.26  -449.980904    2      1      
iter:   9  09:39:58  -5.61  -4.42  -449.980977    2      1      
iter:  10  09:44:45  -5.89  -4.47  -449.981148    2      1      
iter:  11  09:49:34  -6.25  -4.73  -449.980982    2      1      
iter:  12  09:54:22  -6.56  -4.80  -449.980896    2      1      
iter:  13  09:59:11  -6.85  -4.87  -449.980862    2      1      
iter:  14  10:03:54  -7.08  -4.87  -449.980964    2      1      
iter:  15  10:08:38  -7.44  -4.97  -449.980962    2      1      

Converged after 15 iterations.

Dipole moment: (-58.951096, -43.522179, 0.636305) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.467800
Potential:     -736.415388
External:        +0.000000
XC:            -509.965873
Entropy (-ST):   -0.249375
Local:          +19.057186
--------------------------
Free energy:   -450.105650
Extrapolated:  -449.980962

Fermi level: -5.92602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.26219    0.21477
  0   316     -6.26162    0.21473
  0   317     -6.14030    0.19889
  0   318     -5.93579    0.11653

  1   315     -6.26537    0.43000
  1   316     -6.26136    0.42943
  1   317     -6.13466    0.39536
  1   318     -5.59829    0.01616



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.41749
  1 Sn    0.00000    0.00511   -2.46445
  2 Sn    0.00000    0.01014    1.41468
  3 O    -2.38041   -0.00070   -0.69995
  4 O     2.38041   -0.00070   -0.69995
  5 O     0.00001   -0.00775    0.05474
  6 O    -0.00001   -0.00288    0.39114
  7 Sn   -0.00001   -0.00369    0.64817
  8 Sn   -0.00006    0.00479    0.30228
  9 O    -0.92722    0.06564    0.05888
 10 O     0.92720    0.06551    0.05883
 11 O     0.00006   -0.01308   -0.23553
 12 O    -0.00146   -0.00160    0.09095
 13 Sn    0.00289    0.15631   -0.02022
 14 Sn   -0.00128    0.00882   -0.94959
 15 O    -0.11414    0.05195    0.10503
 16 O     0.11821    0.05011    0.10374
 17 O     0.06347    0.00539   -0.28869
 18 O    -0.00146    0.00309    1.11218
 19 Sn   -0.05183   -1.21682   -1.10724
 20 Ir   -0.13972   -0.02048    0.25646
 21 O     0.48053    0.07157    0.20655
 22 O    -0.52630    0.00987    0.09566
 23 O     0.00240   -0.04347    0.16334
 24 O     0.00000    0.00041    1.38122
 25 Sn    0.00000   -0.01663   -2.42664
 26 Sn   -0.00000   -0.00157    1.37042
 27 O    -2.40269   -0.02197   -0.71728
 28 O     2.40269   -0.02197   -0.71727
 29 O     0.00000    0.00044    0.01487
 30 O    -0.00001    0.00077    0.43955
 31 Sn   -0.00001   -0.01277    0.65621
 32 Sn   -0.00004   -0.07980    0.00945
 33 O    -0.98656   -0.07603    0.05885
 34 O     0.98654   -0.07590    0.05880
 35 O     0.00007   -0.07583   -0.40095
 36 O    -0.00018   -0.03155    0.10662
 37 Sn    0.00288   -0.12987   -0.00882
 38 Sn   -0.00080    0.07359   -0.23005
 39 O    -0.11218   -0.05248    0.09848
 40 O     0.11618   -0.05068    0.09717
 41 O    -0.00196    0.02651    0.12571
 42 O     0.00122   -0.15315    0.31874
 43 Sn   -0.05009    1.24790   -1.13785
 44 Sn    0.02347    0.08766   -0.15089
 45 O     0.50019   -0.08637    0.21270
 46 O    -0.54209   -0.03246    0.11524
 47 O     0.01155   -0.40062    0.39610
 48 O     0.00000   -0.00252    1.42071
 49 Sn   -0.00000    0.01149   -2.43033
 50 Sn   -0.00000   -0.00838    1.40951
 51 O    -2.40225    0.02276   -0.71630
 52 O     2.40225    0.02276   -0.71630
 53 O     0.00000    0.00623    0.06560
 54 O    -0.00001    0.00235    0.38950
 55 Sn    0.00008    0.01821    0.67532
 56 Sn   -0.00004    0.05832    0.04477
 57 O    -0.98607   -0.01208    0.08815
 58 O     0.98606   -0.01208    0.08805
 59 O     0.00007    0.04265   -0.31122
 60 O    -0.00018    0.01497    0.10147
 61 Sn   -0.00005    0.00068   -0.14458
 62 Sn   -0.00078   -0.08740   -0.21842
 63 O    -0.03744    0.00321    0.05956
 64 O     0.03699    0.00321    0.05964
 65 O    -0.00191   -0.02263    0.12543
 66 O     0.00115    0.15306    0.30043
 67 Sn   -0.00463    0.00125   -0.58430
 68 Sn    0.02380   -0.07574   -0.14724
 69 O     0.12578   -0.00424    0.06721
 70 O    -0.12562   -0.00396    0.07076
 71 O     0.01238    0.38138    0.40900
 72 N     0.22501    0.03820   -0.16118
 73 N     0.04117    0.00721    0.11617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.085508    1.583922   26.358351    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.187126    1.595526   24.296581    ( 0.0000,  0.0000,  0.0000)
  73 N      2.609735    1.583532   25.285581    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:28:40  -3.53   +inf  -449.980799    3      1      
iter:   2  10:33:30  -4.38  -3.58  -449.983275    3      1      
iter:   3  10:38:18  -4.84  -3.75  -449.981473    3      1      
iter:   4  10:43:07  -4.70  -3.99  -449.980505    3      1      
iter:   5  10:47:57  -5.22  -4.22  -449.979706    3      1      
iter:   6  10:52:45  -5.55  -4.39  -449.979269    3      1      
iter:   7  10:57:35  -5.81  -4.48  -449.979728    3      1      
iter:   8  11:02:24  -6.19  -4.62  -449.979637    2      1      
iter:   9  11:07:12  -6.38  -4.68  -449.979380    2      1      
iter:  10  11:12:01  -6.65  -4.97  -449.979352    2      1      
iter:  11  11:16:49  -7.03  -5.08  -449.979495    2      1      
iter:  12  11:21:27  -7.67  -5.30  -449.979467    2      1      

Converged after 12 iterations.

Dipole moment: (-58.951630, -43.520774, 0.632263) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.133980
Potential:     -736.148705
External:        +0.000000
XC:            -509.896507
Entropy (-ST):   -0.248984
Local:          +19.056257
--------------------------
Free energy:   -450.103959
Extrapolated:  -449.979467

Fermi level: -5.92941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.26582    0.21479
  0   316     -6.26526    0.21475
  0   317     -6.14404    0.19896
  0   318     -5.93906    0.11647

  1   315     -6.26851    0.42997
  1   316     -6.26502    0.42947
  1   317     -6.13839    0.39551
  1   318     -5.60149    0.01613



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.41825
  1 Sn    0.00000    0.00511   -2.46437
  2 Sn    0.00000    0.01014    1.41475
  3 O    -2.38074   -0.00070   -0.70031
  4 O     2.38074   -0.00070   -0.70030
  5 O     0.00001   -0.00775    0.05462
  6 O    -0.00001   -0.00288    0.39144
  7 Sn    0.00001   -0.00372    0.64788
  8 Sn   -0.00008    0.00479    0.30167
  9 O    -0.92725    0.06567    0.05909
 10 O     0.92722    0.06553    0.05904
 11 O     0.00005   -0.01306   -0.23530
 12 O    -0.00146   -0.00156    0.09118
 13 Sn    0.00296    0.15575   -0.02019
 14 Sn   -0.00128    0.00874   -0.95058
 15 O    -0.11410    0.05235    0.10501
 16 O     0.11842    0.05033    0.10355
 17 O     0.06580    0.00500   -0.28759
 18 O    -0.00176    0.00294    1.11411
 19 Sn   -0.05639   -1.21872   -1.11059
 20 Ir   -0.14772   -0.01793    0.25251
 21 O     0.48249    0.07388    0.20758
 22 O    -0.52779    0.00404    0.08492
 23 O     0.07404   -0.03347    0.10325
 24 O    -0.00000    0.00040    1.38198
 25 Sn    0.00000   -0.01662   -2.42657
 26 Sn    0.00000   -0.00157    1.37048
 27 O    -2.40300   -0.02197   -0.71764
 28 O     2.40301   -0.02197   -0.71763
 29 O     0.00000    0.00043    0.01479
 30 O    -0.00001    0.00076    0.43983
 31 Sn    0.00001   -0.01274    0.65590
 32 Sn   -0.00006   -0.07970    0.00898
 33 O    -0.98659   -0.07606    0.05906
 34 O     0.98656   -0.07592    0.05902
 35 O     0.00006   -0.07588   -0.40068
 36 O    -0.00018   -0.03171    0.10672
 37 Sn    0.00296   -0.12919   -0.00909
 38 Sn   -0.00078    0.07388   -0.22996
 39 O    -0.11211   -0.05287    0.09843
 40 O     0.11637   -0.05088    0.09698
 41 O    -0.00190    0.02646    0.12484
 42 O     0.00112   -0.15327    0.31786
 43 Sn   -0.05389    1.24956   -1.13908
 44 Sn    0.02308    0.08730   -0.14914
 45 O     0.50138   -0.08879    0.21475
 46 O    -0.54303   -0.02677    0.10653
 47 O     0.01082   -0.40052    0.39425
 48 O    -0.00000   -0.00252    1.42146
 49 Sn   -0.00000    0.01147   -2.43023
 50 Sn    0.00000   -0.00839    1.40958
 51 O    -2.40257    0.02276   -0.71666
 52 O     2.40256    0.02276   -0.71666
 53 O     0.00000    0.00624    0.06551
 54 O    -0.00001    0.00236    0.38977
 55 Sn    0.00010    0.01822    0.67525
 56 Sn   -0.00006    0.05823    0.04428
 57 O    -0.98608   -0.01208    0.08839
 58 O     0.98607   -0.01208    0.08830
 59 O     0.00006    0.04268   -0.31097
 60 O    -0.00018    0.01512    0.10153
 61 Sn   -0.00009    0.00066   -0.14442
 62 Sn   -0.00074   -0.08760   -0.21832
 63 O    -0.03733    0.00317    0.05932
 64 O     0.03690    0.00317    0.05936
 65 O    -0.00185   -0.02259    0.12472
 66 O     0.00105    0.15322    0.29964
 67 Sn   -0.00510    0.00144   -0.58406
 68 Sn    0.02369   -0.07635   -0.14779
 69 O     0.12571   -0.00423    0.06621
 70 O    -0.12544   -0.00402    0.06946
 71 O     0.01139    0.38084    0.40644
 72 N     0.21345    0.03310    0.02044
 73 N     0.14098    0.01343    0.04379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.082704    1.584295   26.364404    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.188559    1.600985   24.295663    ( 0.0000,  0.0000,  0.0000)
  73 N      2.614114    1.587617   25.291537    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:30:44  -3.30   +inf  -449.998798    4      1      
iter:   2  11:35:31  -3.88  -3.06  -450.002096    3      1      
iter:   3  11:40:19  -4.42  -3.22  -449.990834    3      1      
iter:   4  11:45:06  -4.11  -3.49  -449.981263    4      1      
iter:   5  11:49:54  -4.55  -3.85  -449.981425    3      1      
iter:   6  11:54:44  -4.90  -3.94  -449.979563    3      1      
iter:   7  11:59:32  -5.33  -4.18  -449.979931    2      1      
iter:   8  12:04:20  -5.62  -4.19  -449.980219    3      1      
iter:   9  12:09:07  -5.94  -4.35  -449.979892    2      1      
iter:  10  12:13:55  -6.02  -4.46  -449.979174    3      1      
iter:  11  12:18:43  -6.37  -4.60  -449.979329    2      1      
iter:  12  12:23:30  -6.60  -4.75  -449.979539    2      1      
iter:  13  12:28:15  -7.39  -5.03  -449.979500    2      1      
iter:  14  12:32:59  -7.66  -5.08  -449.979519    2      1      

Converged after 14 iterations.

Dipole moment: (-58.949708, -43.510987, 0.625304) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +776.131770
Potential:     -735.346801
External:        +0.000000
XC:            -509.692987
Entropy (-ST):   -0.248316
Local:          +19.052658
--------------------------
Free energy:   -450.103677
Extrapolated:  -449.979519

Fermi level: -5.93517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.27144    0.21478
  0   316     -6.27088    0.21474
  0   317     -6.15092    0.19919
  0   318     -5.94478    0.11645

  1   315     -6.27352    0.42986
  1   316     -6.27063    0.42945
  1   317     -6.14536    0.39604
  1   318     -5.60728    0.01613



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41878
  1 Sn    0.00000    0.00512   -2.46491
  2 Sn    0.00000    0.01014    1.41488
  3 O    -2.38059   -0.00069   -0.69968
  4 O     2.38060   -0.00069   -0.69968
  5 O     0.00001   -0.00774    0.05526
  6 O    -0.00001   -0.00289    0.39185
  7 Sn    0.00001   -0.00379    0.64797
  8 Sn   -0.00007    0.00486    0.30139
  9 O    -0.92725    0.06575    0.05930
 10 O     0.92722    0.06562    0.05926
 11 O     0.00004   -0.01299   -0.23518
 12 O    -0.00142   -0.00108    0.09170
 13 Sn    0.00265    0.15500   -0.02006
 14 Sn   -0.00119    0.00825   -0.95150
 15 O    -0.11448    0.05261    0.10484
 16 O     0.11857    0.05075    0.10343
 17 O     0.06454   -0.00224   -0.28556
 18 O    -0.00207    0.00298    1.11723
 19 Sn   -0.05496   -1.22414   -1.11114
 20 Ir   -0.14711    0.00551    0.26520
 21 O     0.48370    0.07430    0.20608
 22 O    -0.52754    0.00362    0.08477
 23 O     0.18622   -0.02120   -0.10595
 24 O    -0.00000    0.00040    1.38250
 25 Sn    0.00000   -0.01663   -2.42711
 26 Sn    0.00000   -0.00157    1.37062
 27 O    -2.40287   -0.02198   -0.71702
 28 O     2.40287   -0.02198   -0.71701
 29 O     0.00000    0.00042    0.01540
 30 O    -0.00001    0.00074    0.44025
 31 Sn    0.00001   -0.01271    0.65592
 32 Sn   -0.00005   -0.07965    0.00902
 33 O    -0.98655   -0.07609    0.05927
 34 O     0.98653   -0.07597    0.05922
 35 O     0.00006   -0.07603   -0.40056
 36 O    -0.00017   -0.03188    0.10656
 37 Sn    0.00267   -0.12773   -0.00972
 38 Sn   -0.00071    0.07456   -0.22920
 39 O    -0.11193   -0.05331    0.09830
 40 O     0.11599   -0.05145    0.09691
 41 O    -0.00183    0.02607    0.12391
 42 O     0.00104   -0.15335    0.31699
 43 Sn   -0.05277    1.25438   -1.13988
 44 Sn    0.02214    0.08721   -0.14855
 45 O     0.50345   -0.08808    0.20998
 46 O    -0.54544   -0.02198    0.09862
 47 O     0.01028   -0.40125    0.39223
 48 O    -0.00000   -0.00250    1.42199
 49 Sn   -0.00000    0.01147   -2.43078
 50 Sn    0.00000   -0.00838    1.40973
 51 O    -2.40243    0.02276   -0.71604
 52 O     2.40243    0.02276   -0.71604
 53 O     0.00000    0.00625    0.06613
 54 O    -0.00001    0.00238    0.39015
 55 Sn    0.00010    0.01827    0.67530
 56 Sn   -0.00005    0.05816    0.04440
 57 O    -0.98605   -0.01210    0.08854
 58 O     0.98603   -0.01210    0.08845
 59 O     0.00005    0.04275   -0.31102
 60 O    -0.00017    0.01521    0.10127
 61 Sn   -0.00010    0.00077   -0.14402
 62 Sn   -0.00069   -0.08775   -0.21755
 63 O    -0.03726    0.00309    0.05901
 64 O     0.03685    0.00309    0.05905
 65 O    -0.00182   -0.02268    0.12408
 66 O     0.00100    0.15339    0.29880
 67 Sn   -0.00520    0.00167   -0.58349
 68 Sn    0.02284   -0.07595   -0.14635
 69 O     0.12543   -0.00449    0.06536
 70 O    -0.12506   -0.00435    0.06839
 71 O     0.01058    0.38076    0.40405
 72 N    -0.03614   -0.01005    0.47120
 73 N     0.18603    0.00031   -0.25497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.069870    1.579710   26.360438    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.185065    1.601293   24.300013    ( 0.0000,  0.0000,  0.0000)
  73 N      2.603447    1.585192   25.289666    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:07:42  -3.09   +inf  -449.980758    3      1      
iter:   2  13:12:31  -3.95  -3.72  -449.977261    3      1      
iter:   3  13:17:19  -4.49  -3.88  -449.977713    3      1      
iter:   4  13:22:06  -4.46  -4.09  -449.976685    3      1      
iter:   5  13:26:54  -4.95  -4.17  -449.977480    2      1      
iter:   6  13:31:41  -5.30  -4.38  -449.977604    2      1      
iter:   7  13:36:29  -5.55  -4.48  -449.977090    2      1      
iter:   8  13:41:17  -5.79  -4.64  -449.977169    2      1      
iter:   9  13:46:04  -6.27  -4.72  -449.977447    2      1      
iter:  10  13:50:50  -6.82  -4.95  -449.977329    2      1      
iter:  11  13:55:33  -7.11  -5.05  -449.977345    2      1      
iter:  12  14:00:16  -7.44  -5.18  -449.977318    2      1      

Converged after 12 iterations.

Dipole moment: (-58.951983, -43.516863, 0.631212) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +776.354435
Potential:     -735.535615
External:        +0.000000
XC:            -509.731762
Entropy (-ST):   -0.248983
Local:          +19.060116
--------------------------
Free energy:   -450.101809
Extrapolated:  -449.977318

Fermi level: -5.93017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.26648    0.21478
  0   316     -6.26592    0.21474
  0   317     -6.14501    0.19900
  0   318     -5.94013    0.11664

  1   315     -6.26909    0.42994
  1   316     -6.26567    0.42945
  1   317     -6.13938    0.39562
  1   318     -5.60258    0.01618



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.41760
  1 Sn    0.00000    0.00510   -2.46489
  2 Sn    0.00000    0.01014    1.41425
  3 O    -2.38036   -0.00069   -0.69974
  4 O     2.38036   -0.00069   -0.69973
  5 O     0.00001   -0.00775    0.05535
  6 O    -0.00001   -0.00289    0.39199
  7 Sn    0.00000   -0.00382    0.64760
  8 Sn   -0.00008    0.00487    0.30017
  9 O    -0.92737    0.06593    0.05947
 10 O     0.92735    0.06579    0.05942
 11 O     0.00005   -0.01299   -0.23476
 12 O    -0.00148   -0.00105    0.09409
 13 Sn    0.00277    0.15148   -0.02190
 14 Sn   -0.00115    0.00823   -0.94998
 15 O    -0.11356    0.05275    0.10509
 16 O     0.11781    0.05076    0.10365
 17 O     0.06599   -0.00330   -0.27652
 18 O    -0.00174    0.00292    1.11393
 19 Sn   -0.05614   -1.21900   -1.10800
 20 Ir   -0.15478    0.00897    0.29999
 21 O     0.48055    0.07582    0.21178
 22 O    -0.52545    0.00684    0.09119
 23 O     0.14791   -0.02242   -0.05534
 24 O    -0.00000    0.00040    1.38133
 25 Sn    0.00000   -0.01662   -2.42708
 26 Sn   -0.00000   -0.00157    1.37001
 27 O    -2.40263   -0.02197   -0.71706
 28 O     2.40263   -0.02197   -0.71706
 29 O     0.00000    0.00040    0.01545
 30 O    -0.00001    0.00071    0.44037
 31 Sn    0.00000   -0.01269    0.65555
 32 Sn   -0.00005   -0.07952    0.00876
 33 O    -0.98667   -0.07626    0.05943
 34 O     0.98664   -0.07613    0.05938
 35 O     0.00006   -0.07610   -0.40023
 36 O    -0.00018   -0.03201    0.10689
 37 Sn    0.00281   -0.12407   -0.01158
 38 Sn   -0.00075    0.07496   -0.22940
 39 O    -0.11093   -0.05350    0.09859
 40 O     0.11517   -0.05151    0.09715
 41 O    -0.00186    0.02555    0.12408
 42 O     0.00108   -0.15327    0.31719
 43 Sn   -0.05362    1.24950   -1.13710
 44 Sn    0.02268    0.08693   -0.14556
 45 O     0.50097   -0.08965    0.21446
 46 O    -0.54411   -0.02484    0.10309
 47 O     0.01103   -0.40128    0.39520
 48 O    -0.00000   -0.00253    1.42081
 49 Sn   -0.00000    0.01148   -2.43074
 50 Sn   -0.00000   -0.00838    1.40912
 51 O    -2.40219    0.02275   -0.71609
 52 O     2.40219    0.02275   -0.71609
 53 O     0.00000    0.00628    0.06618
 54 O    -0.00001    0.00242    0.39026
 55 Sn    0.00009    0.01828    0.67490
 56 Sn   -0.00005    0.05803    0.04414
 57 O    -0.98600   -0.01210    0.08857
 58 O     0.98598   -0.01210    0.08848
 59 O     0.00006    0.04281   -0.31071
 60 O    -0.00017    0.01535    0.10161
 61 Sn   -0.00009    0.00077   -0.14439
 62 Sn   -0.00073   -0.08811   -0.21782
 63 O    -0.03727    0.00310    0.05932
 64 O     0.03683    0.00311    0.05936
 65 O    -0.00186   -0.02218    0.12432
 66 O     0.00104    0.15334    0.29913
 67 Sn   -0.00505    0.00169   -0.58183
 68 Sn    0.02342   -0.07603   -0.14348
 69 O     0.12548   -0.00429    0.06711
 70 O    -0.12520   -0.00407    0.07043
 71 O     0.01155    0.38137    0.40722
 72 N     0.08229   -0.00761    0.22235
 73 N     0.18129    0.03719   -0.02641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.034132    1.567731   26.347046    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.173233    1.598939   24.305881    ( 0.0000,  0.0000,  0.0000)
  73 N      2.581134    1.577490   25.285518    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:18:14  -2.29   +inf  -449.983485    3      1      
iter:   2  14:23:00  -3.17  -3.28  -449.972201    3      1      
iter:   3  14:27:47  -3.72  -3.46  -449.972733    3      1      
iter:   4  14:32:34  -3.73  -3.67  -449.968475    3      1      
iter:   5  14:37:19  -4.12  -3.76  -449.970475    3      1      
iter:   6  14:42:06  -4.51  -3.92  -449.970560    3      1      
iter:   7  14:46:53  -4.72  -4.05  -449.968813    3      1      
iter:   8  14:51:41  -5.11  -4.22  -449.969085    2      1      
iter:   9  14:56:28  -5.51  -4.32  -449.969445    2      1      
iter:  10  15:01:15  -5.92  -4.46  -449.969725    2      1      
iter:  11  15:06:02  -6.17  -4.61  -449.969441    2      1      
iter:  12  15:10:50  -6.56  -4.79  -449.969479    2      1      
iter:  13  15:15:34  -6.87  -4.83  -449.969596    2      1      
iter:  14  15:20:19  -7.05  -5.06  -449.969543    2      1      
iter:  15  15:25:03  -7.28  -5.33  -449.969534    2      1      
iter:  16  15:29:33  -7.84  -5.52  -449.969546    2      1      

Converged after 16 iterations.

Dipole moment: (-58.955114, -43.530153, 0.641763) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +776.839185
Potential:     -735.930013
External:        +0.000000
XC:            -509.822617
Entropy (-ST):   -0.250198
Local:          +19.068999
--------------------------
Free energy:   -450.094645
Extrapolated:  -449.969546

Fermi level: -5.92117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.25796    0.21482
  0   316     -6.25740    0.21478
  0   317     -6.13371    0.19852
  0   318     -5.93185    0.11704

  1   315     -6.26092    0.43006
  1   316     -6.25715    0.42952
  1   317     -6.12812    0.39463
  1   318     -5.59415    0.01627



Forces in eV/Ang:
  0 O    -0.00001    0.00216    1.41809
  1 Sn    0.00000    0.00509   -2.46554
  2 Sn    0.00000    0.01014    1.41350
  3 O    -2.38049   -0.00068   -0.69986
  4 O     2.38049   -0.00068   -0.69985
  5 O     0.00001   -0.00775    0.05574
  6 O    -0.00001   -0.00289    0.39260
  7 Sn    0.00001   -0.00387    0.64665
  8 Sn   -0.00011    0.00486    0.29742
  9 O    -0.92756    0.06621    0.05980
 10 O     0.92753    0.06605    0.05974
 11 O     0.00005   -0.01301   -0.23423
 12 O    -0.00162   -0.00117    0.09798
 13 Sn    0.00335    0.14591   -0.02439
 14 Sn   -0.00154    0.00837   -0.94810
 15 O    -0.11195    0.05308    0.10518
 16 O     0.11671    0.05079    0.10371
 17 O     0.07082   -0.00203   -0.26005
 18 O    -0.00220    0.00296    1.10636
 19 Sn   -0.05636   -1.21336   -1.10587
 20 Ir   -0.18268    0.00422    0.32048
 21 O     0.47737    0.07961    0.21715
 22 O    -0.52394    0.00665    0.09221
 23 O     0.07347   -0.02898    0.03166
 24 O    -0.00000    0.00040    1.38180
 25 Sn    0.00000   -0.01660   -2.42773
 26 Sn    0.00000   -0.00156    1.36928
 27 O    -2.40276   -0.02198   -0.71718
 28 O     2.40276   -0.02198   -0.71718
 29 O     0.00000    0.00035    0.01582
 30 O    -0.00001    0.00063    0.44094
 31 Sn    0.00001   -0.01263    0.65460
 32 Sn   -0.00006   -0.07921    0.00770
 33 O    -0.98686   -0.07655    0.05975
 34 O     0.98682   -0.07639    0.05970
 35 O     0.00007   -0.07623   -0.39967
 36 O    -0.00019   -0.03222    0.10711
 37 Sn    0.00339   -0.11861   -0.01380
 38 Sn   -0.00088    0.07548   -0.22943
 39 O    -0.10942   -0.05381    0.09866
 40 O     0.11419   -0.05152    0.09719
 41 O    -0.00185    0.02507    0.12399
 42 O     0.00100   -0.15311    0.31716
 43 Sn   -0.05358    1.24443   -1.13543
 44 Sn    0.02283    0.08640   -0.14702
 45 O     0.49762   -0.09384    0.22047
 46 O    -0.54209   -0.02546    0.10515
 47 O     0.01144   -0.39980    0.39613
 48 O    -0.00000   -0.00251    1.42128
 49 Sn   -0.00000    0.01148   -2.43133
 50 Sn    0.00000   -0.00839    1.40838
 51 O    -2.40232    0.02276   -0.71621
 52 O     2.40232    0.02276   -0.71621
 53 O     0.00000    0.00632    0.06655
 54 O    -0.00001    0.00250    0.39084
 55 Sn    0.00010    0.01826    0.67406
 56 Sn   -0.00006    0.05773    0.04306
 57 O    -0.98594   -0.01210    0.08876
 58 O     0.98592   -0.01210    0.08867
 59 O     0.00007    0.04296   -0.31011
 60 O    -0.00019    0.01557    0.10187
 61 Sn   -0.00006    0.00073   -0.14482
 62 Sn   -0.00086   -0.08877   -0.21797
 63 O    -0.03717    0.00313    0.05942
 64 O     0.03674    0.00314    0.05946
 65 O    -0.00184   -0.02153    0.12419
 66 O     0.00095    0.15324    0.29901
 67 Sn   -0.00497    0.00120   -0.58292
 68 Sn    0.02370   -0.07604   -0.14496
 69 O     0.12612   -0.00434    0.06681
 70 O    -0.12579   -0.00406    0.07028
 71 O     0.01225    0.38010    0.40875
 72 N     0.22480    0.00879   -0.13184
 73 N     0.05812    0.01502    0.05561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.998462    1.555756   26.333473    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.161333    1.596491   24.311871    ( 0.0000,  0.0000,  0.0000)
  73 N      2.558894    1.569754   25.281351    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:38:51  -2.30   +inf  -449.972061    3      1      
iter:   2  15:43:39  -3.20  -3.30  -449.961961    3      1      
iter:   3  15:48:27  -3.75  -3.47  -449.962465    3      1      
iter:   4  15:53:15  -3.75  -3.67  -449.958418    3      1      
iter:   5  15:58:02  -4.14  -3.77  -449.960272    3      1      
iter:   6  16:02:50  -4.53  -3.93  -449.960367    3      1      
iter:   7  16:07:37  -4.74  -4.06  -449.958701    3      1      
iter:   8  16:12:26  -5.13  -4.23  -449.958952    2      1      
iter:   9  16:17:12  -5.53  -4.32  -449.959363    2      1      
iter:  10  16:22:00  -5.95  -4.48  -449.959609    2      1      
iter:  11  16:26:48  -6.21  -4.62  -449.959313    2      1      
iter:  12  16:31:35  -6.64  -4.80  -449.959356    2      1      
iter:  13  16:36:22  -6.89  -4.84  -449.959458    2      1      
iter:  14  16:41:09  -7.04  -5.08  -449.959404    2      1      
iter:  15  16:45:54  -7.38  -5.35  -449.959403    2      1      
iter:  16  16:50:38  -7.79  -5.51  -449.959423    2      1      

Converged after 16 iterations.

Dipole moment: (-58.958789, -43.543554, 0.652119) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4449980.250424)

Kinetic:       +777.340541
Potential:     -736.341974
External:        +0.000000
XC:            -509.911877
Entropy (-ST):   -0.251404
Local:          +19.079588
--------------------------
Free energy:   -450.085125
Extrapolated:  -449.959423

Fermi level: -5.91236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.24946    0.21484
  0   316     -6.24890    0.21480
  0   317     -6.12279    0.19807
  0   318     -5.92373    0.11742

  1   315     -6.25284    0.43016
  1   316     -6.24865    0.42957
  1   317     -6.11724    0.39370
  1   318     -5.58592    0.01636



Forces in eV/Ang:
  0 O    -0.00001    0.00216    1.41823
  1 Sn    0.00000    0.00507   -2.46610
  2 Sn    0.00000    0.01014    1.41290
  3 O    -2.38040   -0.00068   -0.69964
  4 O     2.38040   -0.00068   -0.69964
  5 O     0.00001   -0.00775    0.05634
  6 O    -0.00002   -0.00289    0.39329
  7 Sn    0.00002   -0.00392    0.64587
  8 Sn   -0.00014    0.00486    0.29493
  9 O    -0.92775    0.06650    0.06021
 10 O     0.92772    0.06632    0.06014
 11 O     0.00006   -0.01303   -0.23368
 12 O    -0.00177   -0.00130    0.10194
 13 Sn    0.00381    0.14013   -0.02732
 14 Sn   -0.00177    0.00848   -0.94584
 15 O    -0.11030    0.05339    0.10526
 16 O     0.11557    0.05078    0.10369
 17 O     0.07551   -0.00064   -0.24319
 18 O    -0.00238    0.00295    1.10102
 19 Sn   -0.05921   -1.20710   -1.10544
 20 Ir   -0.20683   -0.00038    0.34081
 21 O     0.47410    0.08353    0.22358
 22 O    -0.52213    0.00591    0.09149
 23 O    -0.01862   -0.02936    0.18134
 24 O    -0.00000    0.00041    1.38194
 25 Sn    0.00000   -0.01659   -2.42829
 26 Sn    0.00000   -0.00156    1.36871
 27 O    -2.40267   -0.02199   -0.71697
 28 O     2.40267   -0.02199   -0.71696
 29 O     0.00001    0.00030    0.01639
 30 O    -0.00001    0.00055    0.44159
 31 Sn    0.00002   -0.01256    0.65384
 32 Sn   -0.00007   -0.07892    0.00687
 33 O    -0.98706   -0.07685    0.06016
 34 O     0.98702   -0.07667    0.06009
 35 O     0.00008   -0.07636   -0.39915
 36 O    -0.00020   -0.03242    0.10737
 37 Sn    0.00387   -0.11284   -0.01661
 38 Sn   -0.00098    0.07594   -0.22956
 39 O    -0.10787   -0.05413    0.09870
 40 O     0.11317   -0.05149    0.09713
 41 O    -0.00187    0.02461    0.12387
 42 O     0.00096   -0.15289    0.31710
 43 Sn   -0.05559    1.23838   -1.13415
 44 Sn    0.02310    0.08617   -0.14699
 45 O     0.49408   -0.09823    0.22778
 46 O    -0.53970   -0.02573    0.10664
 47 O     0.01185   -0.39857    0.39704
 48 O    -0.00000   -0.00250    1.42142
 49 Sn   -0.00000    0.01148   -2.43186
 50 Sn    0.00000   -0.00840    1.40781
 51 O    -2.40224    0.02276   -0.71600
 52 O     2.40224    0.02276   -0.71600
 53 O     0.00001    0.00637    0.06712
 54 O    -0.00001    0.00257    0.39150
 55 Sn    0.00011    0.01825    0.67334
 56 Sn   -0.00007    0.05743    0.04220
 57 O    -0.98588   -0.01209    0.08900
 58 O     0.98588   -0.01209    0.08891
 59 O     0.00008    0.04311   -0.30955
 60 O    -0.00020    0.01577    0.10217
 61 Sn   -0.00004    0.00066   -0.14531
 62 Sn   -0.00096   -0.08934   -0.21817
 63 O    -0.03711    0.00317    0.05949
 64 O     0.03666    0.00318    0.05953
 65 O    -0.00187   -0.02087    0.12414
 66 O     0.00091    0.15310    0.29908
 67 Sn   -0.00510    0.00093   -0.58322
 68 Sn    0.02425   -0.07669   -0.14612
 69 O     0.12648   -0.00429    0.06704
 70 O    -0.12607   -0.00396    0.07063
 71 O     0.01283    0.37895    0.40987
 72 N     0.43395    0.01148   -0.50981
 73 N    -0.12426    0.02889    0.20014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.962875    1.543447   26.319981    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.152395    1.593627   24.318793    ( 0.0000,  0.0000,  0.0000)
  73 N      2.533520    1.561965   25.275555    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:00:59  -2.28   +inf  -449.956890    3      1      
iter:   2  17:05:47  -3.17  -3.45  -449.951559    3      1      
