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

User:   hao@node506.cluster
Date:   Sat Feb 19 01:18:46 2022
Arch:   x86_64
Pid:    927
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  120

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Sn as LCAO basis

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

  Using partial waves for Ir as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -4452023.229608

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 148.43 MiB
  Calculator: 839.05 MiB
    Density: 52.07 MiB
      Arrays: 12.58 MiB
      Localized functions: 34.72 MiB
      Mixer: 4.77 MiB
    Hamiltonian: 10.77 MiB
      Arrays: 8.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 2.54 MiB
    Wavefunctions: 776.21 MiB
      Arrays psit_nG: 370.96 MiB
      Eigensolver: 398.83 MiB
      Projections: 1.08 MiB
      Projectors: 5.35 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
           OSn   O   SnO           
             O  N                  
         O     O   SnO             
          Sn   O     O             
             Sn  IrO               
        Sn   O O   OSn   O         
           SnO   O                 
             O    Sn   O           
         SnO       O Sn            
           OSn  Sn   O O           
         O   O     Sn              
          Sn   O     O             
           O Sn  Sn                
        Sn   O O   OSn   O         
         O Sn        O             
             O   OSn   O           
         Sn        O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.161960   26.398045    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.435362   25.241684    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.779995   24.861058    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:21:52  +1.04   +inf  -530.155922    4      1      
iter:   2  01:24:14  -0.10  -0.89  -506.858040    35     1      
iter:   3  01:26:35  +0.08  -0.94  -462.829245    35     1      
iter:   4  01:28:55  +0.05  -1.17  -458.463274    34     1      
iter:   5  01:31:17  -0.39  -1.28  -454.095820    35     1      
iter:   6  01:33:38  -1.13  -1.35  -454.247728    34     1      
iter:   7  01:35:57  -1.42  -1.42  -454.238425    3      1      
iter:   8  01:38:19  -1.61  -1.55  -454.002432    34     1      
iter:   9  01:40:41  -2.10  -2.04  -453.776912    3      1      
iter:  10  01:43:01  -2.06  -2.11  -453.576872    5      1      
iter:  11  01:45:22  -2.32  -2.35  -453.561905    4      1      
iter:  12  01:47:41  -2.70  -2.49  -453.545878    4      1      
iter:  13  01:50:02  -3.13  -2.58  -453.568394    4      1      
iter:  14  01:52:23  -3.36  -2.63  -453.557236    3      1      
iter:  15  01:54:43  -3.58  -2.76  -453.550588    3      1      
iter:  16  01:57:03  -3.69  -2.82  -453.546289    2      1      
iter:  17  01:59:22  -3.58  -2.94  -453.545689    3      1      
iter:  18  02:01:42  -4.05  -3.06  -453.546085    3      1      
iter:  19  02:04:03  -4.37  -3.30  -453.543959    3      1      
iter:  20  02:06:24  -4.77  -3.55  -453.546248    3      1      
iter:  21  02:08:45  -5.14  -3.61  -453.545052    3      1      
iter:  22  02:11:05  -5.59  -3.82  -453.544859    2      1      
iter:  23  02:13:25  -5.64  -3.86  -453.544454    2      1      
iter:  24  02:15:45  -5.51  -3.96  -453.544615    2      1      
iter:  25  02:18:06  -6.26  -4.14  -453.544809    2      1      
iter:  26  02:20:30  -6.26  -4.17  -453.544707    2      1      
iter:  27  02:22:50  -6.32  -4.25  -453.545029    2      1      
iter:  28  02:25:10  -6.51  -4.34  -453.544866    2      1      
iter:  29  02:27:31  -6.68  -4.51  -453.544815    2      1      
iter:  30  02:29:51  -7.12  -4.62  -453.544792    2      1      
iter:  31  02:32:14  -7.31  -4.67  -453.544834    2      1      
iter:  32  02:34:34  -7.48  -4.72  -453.544819    2      1      

Converged after 32 iterations.

Dipole moment: (-61.885396, -55.143416, -0.213442) |e|*Ang

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

Kinetic:       +766.144118
Potential:     -729.513104
External:        +0.000000
XC:            -509.371739
Entropy (-ST):   -0.407863
Local:          +19.399837
--------------------------
Free energy:   -453.748750
Extrapolated:  -453.544819

Fermi level: -6.64847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.96253    0.21301
  0   319     -6.78120    0.17564
  0   320     -6.67426    0.12536
  0   321     -6.67146    0.12383

  1   318     -6.96267    0.42604
  1   319     -6.80066    0.36480
  1   320     -6.67420    0.25065
  1   321     -6.47230    0.06515



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.41266
  1 Sn   -0.00000    0.00486   -2.43171
  2 Sn   -0.00000    0.01017    1.44613
  3 O    -2.38717   -0.00097   -0.71149
  4 O     2.38717   -0.00097   -0.71149
  5 O     0.00000   -0.00767    0.02406
  6 O     0.00000   -0.00322    0.34435
  7 Sn    0.00000   -0.00148    0.71576
  8 Sn   -0.00000    0.01621    0.21012
  9 O    -0.93531    0.08383    0.03989
 10 O     0.93531    0.08383    0.03989
 11 O     0.00000   -0.00030   -0.38528
 12 O    -0.00000    0.01589    0.28381
 13 Sn    0.00000   -0.43261    0.04725
 14 Sn    0.00000   -0.02484    0.13073
 15 O     0.02442    0.03655   -0.03972
 16 O    -0.02442    0.03655   -0.03972
 17 O     0.00000   -0.07531    0.77498
 18 O    -0.00000    0.03308   -0.09294
 19 Sn    0.00000   -0.00100   -0.08911
 20 Ir   -0.00000    0.08315   -3.29392
 21 O     0.18768    0.03249    0.34363
 22 O    -0.18768    0.03249    0.34363
 23 O     0.00000   -0.00130    0.08441
 24 O    -0.00000    0.00049    1.37581
 25 Sn    0.00000   -0.01583   -2.39346
 26 Sn    0.00000   -0.00179    1.40012
 27 O    -2.40962   -0.02173   -0.72885
 28 O     2.40962   -0.02173   -0.72885
 29 O     0.00000   -0.00152   -0.01953
 30 O     0.00000   -0.00100    0.39820
 31 Sn    0.00000   -0.02004    0.71845
 32 Sn    0.00000   -0.07435    0.13953
 33 O    -0.99249   -0.08262    0.03606
 34 O     0.99249   -0.08262    0.03606
 35 O     0.00000   -0.07236   -0.50214
 36 O     0.00000   -0.02358   -0.05571
 37 Sn   -0.00000    0.42078    0.00789
 38 Sn   -0.00000    0.07456    0.09805
 39 O     0.04690   -0.02353   -0.04537
 40 O    -0.04690   -0.02353   -0.04537
 41 O     0.00000   -0.03681   -0.11030
 42 O     0.00000   -0.01170   -0.06189
 43 Sn    0.00000   -0.01728   -0.02077
 44 Sn   -0.00000    0.08583   -0.12065
 45 O     0.04778   -0.00483    0.68868
 46 O    -0.04778   -0.00483    0.68868
 47 O     0.00000   -0.03133    0.02620
 48 O     0.00000   -0.00255    1.41564
 49 Sn   -0.00000    0.01093   -2.39616
 50 Sn    0.00000   -0.00829    1.43951
 51 O    -2.40919    0.02273   -0.72784
 52 O     2.40919    0.02273   -0.72784
 53 O    -0.00000    0.00843    0.03262
 54 O    -0.00000    0.00403    0.34583
 55 Sn   -0.00000    0.02227    0.73843
 56 Sn   -0.00000    0.04613    0.15901
 57 O    -0.98447   -0.01764    0.06489
 58 O     0.98447   -0.01764    0.06489
 59 O    -0.00000    0.04654   -0.42725
 60 O     0.00000   -0.00100   -0.05775
 61 Sn   -0.00000    0.02799    0.10070
 62 Sn    0.00000   -0.05077    0.10166
 63 O     0.00489   -0.01606   -0.04524
 64 O    -0.00489   -0.01606   -0.04524
 65 O     0.00000   -0.00266   -0.17811
 66 O     0.00000   -0.01360   -0.06674
 67 Sn   -0.00000    0.03300    0.02451
 68 Sn   -0.00000    0.25864    0.58779
 69 O     0.04484   -0.05350   -0.00739
 70 O    -0.04484   -0.05350   -0.00739
 71 O     0.00000   -0.00308    0.02433
 72 N     0.00000   -4.00378   -8.43330
 73 N    -0.00000    0.54701    8.16385
 74 O    -0.00000    3.18819    0.39152

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
           OSn   O   SnO           
             O  N                  
         O     O   SnO             
          Sn   O     O             
        Sn   Sn  IrO               
         O   O O   OSn   O         
           SnO   O                 
             O    Sn   O           
         SnO       O Sn            
           OSn  Sn   O O           
         O   O     SnO             
          Sn   O     O             
           O Sn  Sn                
        Sn   O O   OSn   O         
         O Sn        O             
             O   OSn   O           
         Sn        O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.133855   26.369583    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.430244   25.249703    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.781302   24.848880    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:33  -2.23   +inf  -454.578006    4      1      
iter:   2  02:47:54  -2.68  -2.36  -454.507584    4      1      
iter:   3  02:50:12  -3.14  -2.32  -454.141757    4      1      
iter:   4  02:52:33  -3.18  -2.84  -454.066446    4      1      
iter:   5  02:54:53  -3.17  -2.99  -454.001700    4      1      
iter:   6  02:57:14  -3.25  -3.18  -453.948912    4      1      
iter:   7  02:59:34  -3.63  -3.15  -453.952548    4      1      
iter:   8  03:01:56  -4.12  -3.45  -453.949970    3      1      
iter:   9  03:04:18  -4.20  -3.51  -453.947730    2      1      
iter:  10  03:06:38  -4.02  -3.71  -453.946111    3      1      
iter:  11  03:08:58  -4.36  -3.87  -453.945745    3      1      
iter:  12  03:11:19  -4.88  -3.95  -453.946495    3      1      
iter:  13  03:13:41  -5.23  -4.17  -453.946301    2      1      
iter:  14  03:16:03  -5.59  -4.23  -453.946999    3      1      
iter:  15  03:18:23  -6.01  -4.30  -453.946444    3      1      
iter:  16  03:20:42  -6.12  -4.43  -453.946495    2      1      
iter:  17  03:23:02  -6.34  -4.58  -453.946484    2      1      
iter:  18  03:25:21  -6.98  -4.62  -453.946430    2      1      
iter:  19  03:27:42  -6.90  -4.71  -453.946341    2      1      
iter:  20  03:30:02  -7.05  -4.92  -453.946197    2      1      
iter:  21  03:32:22  -7.51  -5.19  -453.946291    2      1      

Converged after 21 iterations.

Dipole moment: (-61.885060, -55.356187, -0.170280) |e|*Ang

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

Kinetic:       +768.235456
Potential:     -731.253283
External:        +0.000000
XC:            -510.116948
Entropy (-ST):   -0.402670
Local:          +19.389819
--------------------------
Free energy:   -454.147626
Extrapolated:  -453.946291

Fermi level: -6.61170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.92688    0.21311
  0   319     -6.74432    0.17560
  0   320     -6.64040    0.12695
  0   321     -6.63624    0.12468

  1   318     -6.92702    0.42624
  1   319     -6.76387    0.36479
  1   320     -6.63895    0.25231
  1   321     -6.43184    0.06312



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41548
  1 Sn   -0.00000    0.00487   -2.43442
  2 Sn   -0.00000    0.01014    1.44413
  3 O    -2.38568   -0.00096   -0.71068
  4 O     2.38568   -0.00096   -0.71068
  5 O     0.00000   -0.00776    0.02569
  6 O     0.00000   -0.00327    0.34527
  7 Sn    0.00000   -0.00171    0.71347
  8 Sn   -0.00000    0.01625    0.20668
  9 O    -0.93555    0.08387    0.04054
 10 O     0.93555    0.08387    0.04054
 11 O     0.00000   -0.00037   -0.38408
 12 O    -0.00000    0.01604    0.28610
 13 Sn    0.00000   -0.43563    0.04882
 14 Sn    0.00000   -0.02471    0.12972
 15 O     0.02322    0.03686   -0.03890
 16 O    -0.02322    0.03686   -0.03890
 17 O     0.00000   -0.07623    0.78218
 18 O    -0.00000    0.03434   -0.08775
 19 Sn    0.00000   -0.00585   -0.10774
 20 Ir   -0.00000    0.10034   -3.37504
 21 O     0.20128    0.03083    0.33881
 22 O    -0.20128    0.03083    0.33881
 23 O     0.00000   -0.00225    0.10041
 24 O    -0.00000    0.00048    1.37861
 25 Sn    0.00000   -0.01587   -2.39619
 26 Sn    0.00000   -0.00180    1.39818
 27 O    -2.40809   -0.02170   -0.72802
 28 O     2.40809   -0.02170   -0.72802
 29 O     0.00000   -0.00160   -0.01770
 30 O     0.00000   -0.00109    0.39917
 31 Sn    0.00000   -0.01982    0.71620
 32 Sn    0.00000   -0.07403    0.13641
 33 O    -0.99275   -0.08260    0.03669
 34 O     0.99275   -0.08260    0.03669
 35 O     0.00000   -0.07264   -0.50082
 36 O     0.00000   -0.02369   -0.05436
 37 Sn   -0.00000    0.42348    0.00919
 38 Sn   -0.00000    0.07430    0.09664
 39 O     0.04606   -0.02378   -0.04436
 40 O    -0.04606   -0.02378   -0.04436
 41 O     0.00000   -0.03684   -0.10838
 42 O     0.00000   -0.01152   -0.06025
 43 Sn    0.00000   -0.01260   -0.03715
 44 Sn   -0.00000    0.07939   -0.12400
 45 O     0.05515    0.00079    0.69285
 46 O    -0.05515    0.00079    0.69285
 47 O     0.00000   -0.03142    0.03079
 48 O     0.00000   -0.00259    1.41844
 49 Sn   -0.00000    0.01096   -2.39884
 50 Sn    0.00000   -0.00826    1.43753
 51 O    -2.40763    0.02270   -0.72701
 52 O     2.40763    0.02270   -0.72701
 53 O    -0.00000    0.00858    0.03451
 54 O    -0.00000    0.00418    0.34684
 55 Sn   -0.00000    0.02228    0.73613
 56 Sn   -0.00000    0.04584    0.15578
 57 O    -0.98457   -0.01772    0.06547
 58 O     0.98457   -0.01772    0.06547
 59 O    -0.00000    0.04687   -0.42598
 60 O     0.00000   -0.00074   -0.05635
 61 Sn   -0.00000    0.02827    0.10108
 62 Sn    0.00000   -0.05062    0.10049
 63 O     0.00438   -0.01615   -0.04480
 64 O    -0.00438   -0.01615   -0.04480
 65 O     0.00000   -0.00291   -0.17778
 66 O     0.00000   -0.01429   -0.06542
 67 Sn   -0.00000    0.03315    0.01673
 68 Sn   -0.00000    0.26972    0.58506
 69 O     0.04736   -0.05134   -0.00455
 70 O    -0.04736   -0.05134   -0.00455
 71 O     0.00000   -0.00224    0.03008
 72 N     0.00000   -3.64058   -8.15634
 73 N    -0.00000    0.18230    7.96449
 74 O    -0.00000    3.15053    0.37326

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
           OSn   O   SnO           
             O  N                  
         OSn   O   SnO             
           O   O     O             
        Sn   Sn  IrO               
         O   O O   OSn   O         
           SnO   O                 
             O    Sn   O           
         SnO         Sn            
           OSn  Sn   O O           
         O   O     SnO             
          Sn   O     O             
           O Sn  SnO               
        Sn   O O   OSn   O         
         O Sn        O             
             O   OSn   O           
         Sn        O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.106593   26.340312    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.423260   25.258745    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.782000   24.836704    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:37:08  -2.16   +inf  -455.027560    4      1      
iter:   2  03:39:29  -2.60  -2.32  -455.058491    4      1      
iter:   3  03:41:50  -3.16  -2.25  -454.550943    3      1      
iter:   4  03:44:09  -3.19  -2.80  -454.480338    4      1      
iter:   5  03:46:30  -3.09  -2.93  -454.401276    4      1      
iter:   6  03:48:50  -3.15  -3.15  -454.346226    3      1      
iter:   7  03:51:08  -3.30  -3.15  -454.336442    4      1      
iter:   8  03:53:30  -4.25  -3.40  -454.337793    3      1      
iter:   9  03:55:51  -4.26  -3.48  -454.332740    3      1      
iter:  10  03:58:10  -4.10  -3.58  -454.333981    3      1      
iter:  11  04:00:30  -4.56  -3.81  -454.332985    3      1      
iter:  12  04:02:51  -4.60  -3.88  -454.332237    3      1      
iter:  13  04:05:10  -4.82  -4.11  -454.332165    2      1      
iter:  14  04:07:31  -5.48  -4.21  -454.332944    2      1      
iter:  15  04:09:52  -5.86  -4.39  -454.332243    2      1      
iter:  16  04:12:11  -6.08  -4.44  -454.332772    2      1      
iter:  17  04:14:30  -6.30  -4.48  -454.332365    2      1      
iter:  18  04:16:50  -6.62  -4.68  -454.332460    2      1      
iter:  19  04:19:09  -7.02  -4.74  -454.332425    2      1      
iter:  20  04:21:29  -6.98  -4.86  -454.332368    2      1      
iter:  21  04:23:50  -7.44  -5.14  -454.332456    2      1      

Converged after 21 iterations.

Dipole moment: (-61.884729, -55.607958, -0.120635) |e|*Ang

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

Kinetic:       +770.929962
Potential:     -733.495469
External:        +0.000000
XC:            -510.965260
Entropy (-ST):   -0.396882
Local:          +19.396752
--------------------------
Free energy:   -454.530897
Extrapolated:  -454.332456

Fermi level: -6.57036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.88601    0.21315
  0   319     -6.70289    0.17557
  0   320     -6.60155    0.12830
  0   321     -6.59712    0.12589

  1   318     -6.88613    0.42632
  1   319     -6.72265    0.36487
  1   320     -6.59979    0.25469
  1   321     -6.38535    0.06038



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41492
  1 Sn   -0.00000    0.00487   -2.43577
  2 Sn   -0.00000    0.01014    1.44342
  3 O    -2.38570   -0.00095   -0.71058
  4 O     2.38570   -0.00095   -0.71058
  5 O     0.00000   -0.00777    0.02708
  6 O     0.00000   -0.00328    0.34699
  7 Sn    0.00000   -0.00177    0.71129
  8 Sn   -0.00000    0.01627    0.20271
  9 O    -0.93557    0.08400    0.04148
 10 O     0.93557    0.08400    0.04148
 11 O     0.00000   -0.00042   -0.38225
 12 O    -0.00000    0.01604    0.28958
 13 Sn    0.00000   -0.43934    0.04727
 14 Sn    0.00000   -0.02431    0.12829
 15 O     0.02293    0.03738   -0.03847
 16 O    -0.02293    0.03738   -0.03847
 17 O     0.00000   -0.07489    0.78811
 18 O    -0.00000    0.03527   -0.08258
 19 Sn    0.00000   -0.01104   -0.12471
 20 Ir   -0.00000    0.11252   -3.45956
 21 O     0.21315    0.02795    0.33788
 22 O    -0.21315    0.02795    0.33788
 23 O     0.00000   -0.00397    0.11774
 24 O    -0.00000    0.00048    1.37803
 25 Sn    0.00000   -0.01586   -2.39755
 26 Sn    0.00000   -0.00179    1.39752
 27 O    -2.40810   -0.02170   -0.72792
 28 O     2.40810   -0.02170   -0.72792
 29 O     0.00000   -0.00165   -0.01638
 30 O     0.00000   -0.00113    0.40085
 31 Sn    0.00000   -0.01969    0.71407
 32 Sn    0.00000   -0.07374    0.13414
 33 O    -0.99277   -0.08274    0.03761
 34 O     0.99277   -0.08274    0.03761
 35 O     0.00000   -0.07274   -0.49907
 36 O     0.00000   -0.02398   -0.05299
 37 Sn   -0.00000    0.42720    0.00759
 38 Sn   -0.00000    0.07496    0.09498
 39 O     0.04578   -0.02429   -0.04390
 40 O    -0.04578   -0.02429   -0.04390
 41 O     0.00000   -0.03586   -0.10773
 42 O     0.00000   -0.01080   -0.05844
 43 Sn    0.00000   -0.00717   -0.05032
 44 Sn   -0.00000    0.07360   -0.13205
 45 O     0.06231    0.00830    0.69780
 46 O    -0.06231    0.00830    0.69780
 47 O     0.00000   -0.03169    0.03628
 48 O     0.00000   -0.00260    1.41787
 49 Sn   -0.00000    0.01095   -2.40019
 50 Sn    0.00000   -0.00827    1.43684
 51 O    -2.40763    0.02269   -0.72691
 52 O     2.40763    0.02269   -0.72691
 53 O    -0.00000    0.00864    0.03582
 54 O    -0.00000    0.00422    0.34854
 55 Sn   -0.00000    0.02221    0.73403
 56 Sn   -0.00000    0.04553    0.15343
 57 O    -0.98450   -0.01770    0.06631
 58 O     0.98450   -0.01770    0.06631
 59 O    -0.00000    0.04704   -0.42415
 60 O     0.00000   -0.00042   -0.05495
 61 Sn   -0.00000    0.02809    0.09976
 62 Sn    0.00000   -0.05168    0.09916
 63 O     0.00414   -0.01609   -0.04425
 64 O    -0.00414   -0.01609   -0.04425
 65 O     0.00000   -0.00336   -0.17780
 66 O     0.00000   -0.01536   -0.06338
 67 Sn   -0.00000    0.03276    0.01022
 68 Sn   -0.00000    0.27801    0.57229
 69 O     0.04704   -0.04936   -0.00160
 70 O    -0.04704   -0.04936   -0.00160
 71 O     0.00000   -0.00038    0.03674
 72 N     0.00000   -3.01110   -7.39103
 73 N     0.00000   -0.43419    7.37544
 74 O    -0.00000    3.06899    0.29073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.081607   26.309076    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.408730   25.270850    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.779790   24.823704    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:28:35  -2.06   +inf  -455.616871    4      1      
iter:   2  04:30:55  -2.40  -2.23  -456.074971    4      1      
iter:   3  04:33:17  -3.07  -2.10  -454.987016    5      1      
iter:   4  04:35:38  -3.13  -2.62  -454.906241    4      1      
iter:   5  04:38:00  -3.08  -2.83  -454.821425    4      1      
iter:   6  04:40:19  -3.02  -3.03  -454.761930    4      1      
iter:   7  04:42:41  -3.19  -3.21  -454.722100    4      1      
iter:   8  04:45:01  -3.55  -3.30  -454.719773    4      1      
iter:   9  04:47:21  -3.99  -3.45  -454.715023    2      1      
iter:  10  04:49:44  -4.25  -3.46  -454.715633    3      1      
iter:  11  04:52:06  -4.26  -3.70  -454.711453    3      1      
iter:  12  04:54:24  -4.96  -3.78  -454.712734    3      1      
iter:  13  04:56:44  -4.81  -3.82  -454.712269    2      1      
iter:  14  04:59:05  -4.97  -4.03  -454.712552    3      1      
iter:  15  05:01:25  -5.35  -4.15  -454.711881    2      1      
iter:  16  05:03:46  -5.93  -4.31  -454.712288    2      1      
iter:  17  05:06:05  -6.14  -4.38  -454.712096    3      1      
iter:  18  05:08:26  -6.48  -4.50  -454.712165    2      1      
iter:  19  05:10:46  -6.68  -4.62  -454.712200    2      1      
iter:  20  05:13:07  -6.87  -4.78  -454.712130    2      1      
iter:  21  05:15:28  -7.27  -4.92  -454.712031    2      1      
iter:  22  05:17:50  -7.48  -4.97  -454.712120    2      1      

Converged after 22 iterations.

Dipole moment: (-61.884413, -55.998444, -0.061125) |e|*Ang

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

Kinetic:       +774.719867
Potential:     -736.593910
External:        +0.000000
XC:            -512.047311
Entropy (-ST):   -0.387337
Local:          +19.402903
--------------------------
Free energy:   -454.905788
Extrapolated:  -454.712120

Fermi level: -6.51966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.83700    0.21329
  0   319     -6.65237    0.17564
  0   320     -6.55401    0.13001
  0   321     -6.54996    0.12782

  1   318     -6.83710    0.42660
  1   319     -6.67260    0.36530
  1   320     -6.55255    0.25844
  1   321     -6.32347    0.05478



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41525
  1 Sn   -0.00000    0.00486   -2.43729
  2 Sn   -0.00000    0.01014    1.44243
  3 O    -2.38534   -0.00094   -0.70957
  4 O     2.38534   -0.00094   -0.70957
  5 O     0.00000   -0.00778    0.02915
  6 O     0.00000   -0.00330    0.34932
  7 Sn    0.00000   -0.00191    0.70795
  8 Sn   -0.00000    0.01632    0.19622
  9 O    -0.93589    0.08447    0.04265
 10 O     0.93589    0.08447    0.04265
 11 O     0.00000   -0.00063   -0.37989
 12 O    -0.00000    0.01579    0.29708
 13 Sn    0.00000   -0.44633    0.04490
 14 Sn    0.00000   -0.02318    0.12723
 15 O     0.02384    0.03835   -0.03767
 16 O    -0.02384    0.03835   -0.03767
 17 O     0.00000   -0.07128    0.81143
 18 O    -0.00000    0.03525   -0.07838
 19 Sn    0.00000   -0.01501   -0.14584
 20 Ir   -0.00000    0.12901   -3.58011
 21 O     0.22566    0.01900    0.34400
 22 O    -0.22566    0.01900    0.34400
 23 O     0.00000   -0.00813    0.13909
 24 O    -0.00000    0.00049    1.37832
 25 Sn    0.00000   -0.01585   -2.39907
 26 Sn    0.00000   -0.00177    1.39656
 27 O    -2.40774   -0.02172   -0.72692
 28 O     2.40774   -0.02172   -0.72692
 29 O     0.00000   -0.00176   -0.01439
 30 O     0.00000   -0.00128    0.40306
 31 Sn    0.00000   -0.01941    0.71094
 32 Sn    0.00000   -0.07312    0.13072
 33 O    -0.99309   -0.08331    0.03876
 34 O     0.99309   -0.08331    0.03876
 35 O     0.00000   -0.07296   -0.49690
 36 O     0.00000   -0.02447   -0.05153
 37 Sn   -0.00000    0.43445    0.00649
 38 Sn   -0.00000    0.07555    0.09339
 39 O     0.04646   -0.02540   -0.04335
 40 O    -0.04646   -0.02540   -0.04335
 41 O     0.00000   -0.03417   -0.10775
 42 O     0.00000   -0.00890   -0.05754
 43 Sn    0.00000   -0.00092   -0.06452
 44 Sn   -0.00000    0.05977   -0.14370
 45 O     0.07390    0.02083    0.70136
 46 O    -0.07390    0.02083    0.70136
 47 O     0.00000   -0.02925    0.04348
 48 O     0.00000   -0.00260    1.41817
 49 Sn   -0.00000    0.01095   -2.40158
 50 Sn    0.00000   -0.00829    1.43585
 51 O    -2.40727    0.02270   -0.72591
 52 O     2.40727    0.02270   -0.72591
 53 O    -0.00000    0.00876    0.03781
 54 O    -0.00000    0.00440    0.35084
 55 Sn   -0.00000    0.02205    0.73107
 56 Sn   -0.00000    0.04482    0.14973
 57 O    -0.98442   -0.01762    0.06723
 58 O     0.98442   -0.01762    0.06723
 59 O    -0.00000    0.04753   -0.42165
 60 O    -0.00000    0.00028   -0.05290
 61 Sn   -0.00000    0.02709    0.09780
 62 Sn    0.00000   -0.05348    0.09729
 63 O     0.00401   -0.01572   -0.04357
 64 O    -0.00401   -0.01572   -0.04357
 65 O     0.00000   -0.00299   -0.17679
 66 O     0.00000   -0.01688   -0.06191
 67 Sn   -0.00000    0.03016    0.00244
 68 Sn   -0.00000    0.28028    0.52970
 69 O     0.04640   -0.04478    0.00302
 70 O    -0.04640   -0.04478    0.00302
 71 O     0.00000    0.00201    0.04850
 72 N     0.00000   -2.17189   -6.13851
 73 N     0.00000   -1.03475    6.34761
 74 O    -0.00000    2.81354    0.16742

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.058387   26.276505    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.386462   25.285831    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.774387   24.809006    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:22:34  -1.95   +inf  -456.102740    4      1      
iter:   2  05:24:54  -2.27  -2.19  -456.923925    4      1      
iter:   3  05:27:15  -2.97  -2.05  -455.382111    5      1      
iter:   4  05:29:38  -3.05  -2.51  -455.267165    4      1      
iter:   5  05:32:00  -3.17  -2.79  -455.199124    4      1      
iter:   6  05:34:21  -2.94  -2.92  -455.109719    4      1      
iter:   7  05:36:41  -2.93  -3.19  -455.070694    4      1      
iter:   8  05:39:02  -3.28  -3.21  -455.063725    4      1      
iter:   9  05:41:22  -4.03  -3.41  -455.060733    3      1      
iter:  10  05:43:44  -4.26  -3.42  -455.059686    3      1      
iter:  11  05:46:06  -4.27  -3.64  -455.056907    3      1      
iter:  12  05:48:26  -4.80  -3.69  -455.056551    3      1      
iter:  13  05:50:47  -4.84  -3.76  -455.056093    3      1      
iter:  14  05:53:08  -4.91  -3.93  -455.056017    3      1      
iter:  15  05:55:28  -5.35  -4.08  -455.055705    3      1      
iter:  16  05:57:49  -5.86  -4.20  -455.055984    3      1      
iter:  17  06:00:09  -5.90  -4.28  -455.055840    3      1      
iter:  18  06:02:29  -6.13  -4.46  -455.055838    3      1      
iter:  19  06:04:50  -6.52  -4.60  -455.055850    2      1      
iter:  20  06:07:09  -6.67  -4.65  -455.055870    2      1      
iter:  21  06:09:29  -7.22  -4.93  -455.055757    2      1      
iter:  22  06:11:50  -7.41  -5.04  -455.055791    2      1      

Converged after 22 iterations.

Dipole moment: (-61.884295, -56.543806, -0.006615) |e|*Ang

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

Kinetic:       +779.539534
Potential:     -740.481914
External:        +0.000000
XC:            -513.332671
Entropy (-ST):   -0.375809
Local:          +19.407165
--------------------------
Free energy:   -455.243695
Extrapolated:  -455.055791

Fermi level: -6.47359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.79218    0.21340
  0   319     -6.60705    0.17591
  0   320     -6.51019    0.13122
  0   321     -6.50845    0.13028

  1   318     -6.79226    0.42681
  1   319     -6.62793    0.36620
  1   320     -6.51096    0.26327
  1   321     -6.26049    0.04716



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41613
  1 Sn   -0.00000    0.00483   -2.44048
  2 Sn   -0.00000    0.01016    1.43886
  3 O    -2.38440   -0.00092   -0.70852
  4 O     2.38440   -0.00092   -0.70852
  5 O     0.00000   -0.00781    0.03202
  6 O     0.00000   -0.00333    0.35279
  7 Sn    0.00000   -0.00194    0.70387
  8 Sn   -0.00000    0.01633    0.18703
  9 O    -0.93644    0.08516    0.04440
 10 O     0.93644    0.08516    0.04440
 11 O     0.00000   -0.00101   -0.37688
 12 O    -0.00000    0.01504    0.30791
 13 Sn    0.00000   -0.45767    0.03996
 14 Sn    0.00000   -0.02103    0.12645
 15 O     0.02562    0.03954   -0.03716
 16 O    -0.02562    0.03954   -0.03716
 17 O     0.00000   -0.06231    0.84804
 18 O    -0.00000    0.03402   -0.07348
 19 Sn    0.00000   -0.01755   -0.16984
 20 Ir   -0.00000    0.14168   -3.73326
 21 O     0.23875    0.00627    0.35583
 22 O    -0.23875    0.00627    0.35583
 23 O     0.00000   -0.01420    0.15452
 24 O    -0.00000    0.00049    1.37918
 25 Sn    0.00000   -0.01582   -2.40225
 26 Sn    0.00000   -0.00178    1.39313
 27 O    -2.40680   -0.02175   -0.72588
 28 O     2.40680   -0.02175   -0.72588
 29 O     0.00000   -0.00190   -0.01172
 30 O     0.00000   -0.00147    0.40636
 31 Sn    0.00000   -0.01908    0.70716
 32 Sn    0.00000   -0.07230    0.12639
 33 O    -0.99364   -0.08417    0.04043
 34 O     0.99364   -0.08417    0.04043
 35 O     0.00000   -0.07320   -0.49432
 36 O     0.00000   -0.02526   -0.05018
 37 Sn   -0.00000    0.44607    0.00470
 38 Sn   -0.00000    0.07668    0.09228
 39 O     0.04743   -0.02694   -0.04350
 40 O    -0.04743   -0.02694   -0.04350
 41 O     0.00000   -0.03142   -0.10922
 42 O     0.00000   -0.00678   -0.05648
 43 Sn    0.00000    0.00576   -0.07649
 44 Sn   -0.00000    0.04030   -0.15008
 45 O     0.08930    0.03939    0.70440
 46 O    -0.08930    0.03939    0.70440
 47 O     0.00000   -0.02551    0.04751
 48 O     0.00000   -0.00260    1.41903
 49 Sn   -0.00000    0.01095   -2.40472
 50 Sn    0.00000   -0.00829    1.43235
 51 O    -2.40633    0.02271   -0.72488
 52 O     2.40633    0.02271   -0.72488
 53 O    -0.00000    0.00893    0.04047
 54 O    -0.00000    0.00462    0.35431
 55 Sn   -0.00000    0.02173    0.72726
 56 Sn   -0.00000    0.04392    0.14483
 57 O    -0.98430   -0.01747    0.06854
 58 O     0.98430   -0.01747    0.06854
 59 O    -0.00000    0.04822   -0.41853
 60 O    -0.00000    0.00145   -0.05045
 61 Sn   -0.00000    0.02516    0.09659
 62 Sn    0.00000   -0.05694    0.09581
 63 O     0.00396   -0.01490   -0.04297
 64 O    -0.00396   -0.01490   -0.04297
 65 O     0.00000   -0.00179   -0.17510
 66 O     0.00000   -0.01762   -0.05837
 67 Sn   -0.00000    0.02574   -0.00600
 68 Sn   -0.00000    0.27662    0.47365
 69 O     0.04527   -0.03943    0.00764
 70 O    -0.04527   -0.03943    0.00764
 71 O    -0.00000    0.00565    0.05743
 72 N     0.00000   -0.94319   -4.34143
 73 N     0.00000   -1.74329    4.88713
 74 O    -0.00000    2.29796   -0.07347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.039224   26.241394    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.351872   25.305861    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.766220   24.789981    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:34  -1.78   +inf  -456.516280    4      1      
iter:   2  06:18:55  -2.13  -2.15  -457.653788    3      1      
iter:   3  06:21:15  -2.78  -2.03  -455.709582    32     1      
iter:   4  06:23:37  -2.90  -2.46  -455.556198    4      1      
iter:   5  06:25:58  -3.15  -2.77  -455.504306    4      1      
iter:   6  06:28:18  -2.82  -2.87  -455.393136    5      1      
iter:   7  06:30:39  -2.82  -3.17  -455.359906    4      1      
iter:   8  06:32:58  -3.19  -3.13  -455.353546    4      1      
iter:   9  06:35:19  -3.92  -3.38  -455.351097    3      1      
iter:  10  06:37:41  -4.20  -3.38  -455.350222    4      1      
iter:  11  06:40:03  -4.14  -3.59  -455.347703    4      1      
iter:  12  06:42:22  -4.66  -3.66  -455.347068    3      1      
iter:  13  06:44:43  -4.90  -3.72  -455.346435    3      1      
iter:  14  06:47:03  -5.01  -3.84  -455.345806    3      1      
iter:  15  06:49:23  -5.18  -4.09  -455.346438    3      1      
iter:  16  06:51:43  -5.93  -4.26  -455.346302    3      1      
iter:  17  06:54:03  -6.22  -4.28  -455.346780    2      1      
iter:  18  06:56:22  -6.00  -4.40  -455.346626    2      1      
iter:  19  06:58:44  -6.58  -4.57  -455.346515    2      1      
iter:  20  07:01:05  -6.87  -4.68  -455.346350    2      1      
iter:  21  07:03:24  -7.04  -4.75  -455.346542    2      1      
iter:  22  07:05:45  -7.25  -4.78  -455.346444    2      1      
iter:  23  07:08:05  -7.50  -4.89  -455.346422    2      1      

Converged after 23 iterations.

Dipole moment: (-61.884335, -57.372550, 0.023835) |e|*Ang

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

Kinetic:       +785.245442
Potential:     -745.022096
External:        +0.000000
XC:            -514.803297
Entropy (-ST):   -0.364710
Local:          +19.415884
--------------------------
Free energy:   -455.528777
Extrapolated:  -455.346422

Fermi level: -6.44742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76686    0.21347
  0   319     -6.58182    0.17626
  0   320     -6.48692    0.13278
  0   321     -6.48489    0.13169

  1   318     -6.76690    0.42695
  1   319     -6.60335    0.36722
  1   320     -6.48937    0.26816
  1   321     -6.21421    0.03933



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41656
  1 Sn   -0.00000    0.00478   -2.44339
  2 Sn   -0.00000    0.01018    1.43609
  3 O    -2.38367   -0.00091   -0.70711
  4 O     2.38367   -0.00091   -0.70711
  5 O     0.00000   -0.00784    0.03521
  6 O     0.00000   -0.00336    0.35615
  7 Sn    0.00000   -0.00198    0.70010
  8 Sn   -0.00000    0.01635    0.17773
  9 O    -0.93715    0.08615    0.04647
 10 O     0.93715    0.08615    0.04647
 11 O     0.00000   -0.00152   -0.37372
 12 O    -0.00000    0.01385    0.32185
 13 Sn    0.00000   -0.47128    0.03353
 14 Sn    0.00000   -0.01805    0.12606
 15 O     0.02916    0.04115   -0.03657
 16 O    -0.02916    0.04115   -0.03657
 17 O     0.00000   -0.04787    0.89804
 18 O    -0.00000    0.03214   -0.07218
 19 Sn    0.00000   -0.01589   -0.18791
 20 Ir   -0.00000    0.14146   -3.88489
 21 O     0.24838   -0.00483    0.37075
 22 O    -0.24838   -0.00483    0.37075
 23 O     0.00000   -0.02153    0.16423
 24 O    -0.00000    0.00050    1.37961
 25 Sn    0.00000   -0.01577   -2.40513
 26 Sn    0.00000   -0.00178    1.39049
 27 O    -2.40605   -0.02175   -0.72448
 28 O     2.40605   -0.02175   -0.72448
 29 O     0.00000   -0.00207   -0.00876
 30 O     0.00000   -0.00174    0.40944
 31 Sn    0.00000   -0.01867    0.70383
 32 Sn    0.00000   -0.07139    0.12267
 33 O    -0.99436   -0.08541    0.04245
 34 O     0.99436   -0.08541    0.04245
 35 O     0.00000   -0.07350   -0.49174
 36 O     0.00000   -0.02627   -0.04909
 37 Sn   -0.00000    0.46018    0.00267
 38 Sn   -0.00000    0.07763    0.09158
 39 O     0.04954   -0.02889   -0.04388
 40 O    -0.04954   -0.02889   -0.04388
 41 O     0.00000   -0.02887   -0.11255
 42 O     0.00000   -0.00446   -0.05753
 43 Sn   -0.00000    0.00959   -0.08051
 44 Sn   -0.00000    0.01920   -0.15080
 45 O     0.10480    0.05916    0.70641
 46 O    -0.10480    0.05916    0.70641
 47 O     0.00000   -0.02012    0.04998
 48 O     0.00000   -0.00262    1.41944
 49 Sn   -0.00000    0.01096   -2.40746
 50 Sn    0.00000   -0.00832    1.42960
 51 O    -2.40561    0.02271   -0.72350
 52 O     2.40561    0.02271   -0.72350
 53 O    -0.00000    0.00913    0.04342
 54 O    -0.00000    0.00491    0.35762
 55 Sn   -0.00000    0.02131    0.72399
 56 Sn   -0.00000    0.04285    0.14032
 57 O    -0.98404   -0.01727    0.06999
 58 O     0.98404   -0.01727    0.06999
 59 O    -0.00000    0.04915   -0.41515
 60 O    -0.00000    0.00296   -0.04786
 61 Sn   -0.00000    0.02248    0.09510
 62 Sn    0.00000   -0.06111    0.09418
 63 O     0.00408   -0.01385   -0.04266
 64 O    -0.00408   -0.01385   -0.04266
 65 O     0.00000    0.00119   -0.17370
 66 O     0.00000   -0.01818   -0.05620
 67 Sn   -0.00000    0.02019   -0.01106
 68 Sn   -0.00000    0.26363    0.40598
 69 O     0.04353   -0.03277    0.01186
 70 O    -0.04353   -0.03277    0.01186
 71 O    -0.00000    0.00952    0.06531
 72 N    -0.00000    0.45620   -2.15659
 73 N     0.00000   -2.16050    3.00087
 74 O    -0.00000    1.32877   -0.30875

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.031329   26.214763    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.316797   25.325090    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.760838   24.772107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:12:50  -1.90   +inf  -455.927176    3      1      
iter:   2  07:15:10  -2.40  -2.40  -456.061912    34     1      
iter:   3  07:17:31  -2.91  -2.28  -455.615334    4      1      
iter:   4  07:19:51  -3.12  -2.84  -455.594965    4      1      
iter:   5  07:22:14  -3.09  -3.01  -455.558346    4      1      
iter:   6  07:24:35  -2.98  -3.24  -455.526736    4      1      
iter:   7  07:26:53  -3.23  -3.36  -455.518115    4      1      
iter:   8  07:29:14  -3.96  -3.45  -455.518546    3      1      
iter:   9  07:31:35  -4.28  -3.60  -455.516416    3      1      
iter:  10  07:33:54  -4.44  -3.73  -455.517442    3      1      
iter:  11  07:36:14  -4.76  -3.78  -455.516257    3      1      
iter:  12  07:38:35  -5.38  -3.90  -455.516148    3      1      
iter:  13  07:40:54  -5.24  -3.95  -455.515298    3      1      
iter:  14  07:43:14  -5.61  -4.23  -455.515450    2      1      
iter:  15  07:45:33  -5.83  -4.33  -455.515476    3      1      
iter:  16  07:47:52  -6.15  -4.43  -455.516030    3      1      
iter:  17  07:50:12  -6.81  -4.64  -455.515771    3      1      
iter:  18  07:52:31  -7.13  -4.75  -455.515885    2      1      
iter:  19  07:54:50  -7.14  -4.83  -455.515848    2      1      
iter:  20  07:57:09  -7.18  -4.96  -455.515785    2      1      
iter:  21  07:59:29  -7.73  -5.18  -455.515783    2      1      

Converged after 21 iterations.

Dipole moment: (-61.884561, -58.237244, 0.027842) |e|*Ang

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

Kinetic:       +789.163270
Potential:     -748.110738
External:        +0.000000
XC:            -515.809884
Entropy (-ST):   -0.358799
Local:          +19.420969
--------------------------
Free energy:   -455.695183
Extrapolated:  -455.515783

Fermi level: -6.44430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76380    0.21348
  0   319     -6.57944    0.17652
  0   320     -6.48642    0.13417
  0   321     -6.48127    0.13142

  1   318     -6.76384    0.42696
  1   319     -6.60130    0.36791
  1   320     -6.48883    0.27090
  1   321     -6.19838    0.03501



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41716
  1 Sn   -0.00000    0.00477   -2.44606
  2 Sn   -0.00000    0.01019    1.43327
  3 O    -2.38416   -0.00091   -0.70693
  4 O     2.38416   -0.00091   -0.70693
  5 O     0.00000   -0.00785    0.03731
  6 O     0.00000   -0.00338    0.35857
  7 Sn    0.00000   -0.00195    0.69753
  8 Sn   -0.00000    0.01638    0.17193
  9 O    -0.93755    0.08672    0.04753
 10 O     0.93755    0.08672    0.04753
 11 O     0.00000   -0.00188   -0.37189
 12 O    -0.00000    0.01295    0.33057
 13 Sn    0.00000   -0.47894    0.02959
 14 Sn    0.00000   -0.01597    0.12684
 15 O     0.03155    0.04204   -0.03629
 16 O    -0.03155    0.04204   -0.03629
 17 O     0.00000   -0.03710    0.93281
 18 O    -0.00000    0.03073   -0.07445
 19 Sn    0.00000   -0.01202   -0.19161
 20 Ir   -0.00000    0.13382   -3.96252
 21 O     0.25120   -0.00980    0.38042
 22 O    -0.25120   -0.00980    0.38042
 23 O     0.00000   -0.02720    0.16751
 24 O    -0.00000    0.00050    1.38019
 25 Sn    0.00000   -0.01577   -2.40778
 26 Sn    0.00000   -0.00179    1.38777
 27 O    -2.40654   -0.02178   -0.72431
 28 O     2.40654   -0.02178   -0.72431
 29 O     0.00000   -0.00216   -0.00675
 30 O     0.00000   -0.00190    0.41172
 31 Sn    0.00000   -0.01844    0.70157
 32 Sn    0.00000   -0.07090    0.12030
 33 O    -0.99477   -0.08616    0.04348
 34 O     0.99477   -0.08616    0.04348
 35 O     0.00000   -0.07362   -0.49036
 36 O     0.00000   -0.02682   -0.04864
 37 Sn   -0.00000    0.46840    0.00181
 38 Sn   -0.00000    0.07811    0.09194
 39 O     0.05088   -0.03003   -0.04430
 40 O    -0.05088   -0.03003   -0.04430
 41 O     0.00000   -0.02724   -0.11526
 42 O     0.00000   -0.00312   -0.05952
 43 Sn   -0.00000    0.01014   -0.07699
 44 Sn    0.00000    0.00523   -0.14712
 45 O     0.11279    0.06967    0.70563
 46 O    -0.11279    0.06967    0.70563
 47 O     0.00000   -0.01577    0.05112
 48 O     0.00000   -0.00261    1.42002
 49 Sn   -0.00000    0.01097   -2.41005
 50 Sn    0.00000   -0.00832    1.42681
 51 O    -2.40612    0.02273   -0.72333
 52 O     2.40612    0.02273   -0.72333
 53 O    -0.00000    0.00923    0.04542
 54 O    -0.00000    0.00509    0.36007
 55 Sn   -0.00000    0.02104    0.72165
 56 Sn   -0.00000    0.04224    0.13741
 57 O    -0.98385   -0.01713    0.07069
 58 O     0.98385   -0.01713    0.07069
 59 O    -0.00000    0.04970   -0.41319
 60 O    -0.00000    0.00382   -0.04639
 61 Sn   -0.00000    0.02067    0.09412
 62 Sn    0.00000   -0.06383    0.09362
 63 O     0.00417   -0.01310   -0.04256
 64 O    -0.00417   -0.01310   -0.04256
 65 O    -0.00000    0.00340   -0.17343
 66 O     0.00000   -0.01831   -0.05593
 67 Sn   -0.00000    0.01582   -0.01054
 68 Sn   -0.00000    0.24992    0.35384
 69 O     0.04247   -0.02763    0.01429
 70 O    -0.04247   -0.02763    0.01429
 71 O    -0.00000    0.01239    0.07187
 72 N    -0.00000    1.33953   -0.62744
 73 N     0.00000   -2.19032    1.85874
 74 O    -0.00000    0.41004   -0.46735

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.029615   26.193014    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.282405   25.345516    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.759688   24.754332    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:04:15  -1.96   +inf  -455.762522    3      1      
iter:   2  08:06:34  -2.57  -2.68  -455.696711    5      1      
iter:   3  08:08:54  -2.98  -2.69  -455.663672    4      1      
iter:   4  08:11:15  -3.20  -3.16  -455.653984    3      1      
iter:   5  08:13:36  -3.24  -3.27  -455.639055    4      1      
iter:   6  08:15:58  -3.26  -3.51  -455.632124    4      1      
iter:   7  08:18:18  -3.64  -3.62  -455.629020    3      1      
iter:   8  08:20:37  -4.46  -3.67  -455.630312    3      1      
iter:   9  08:22:57  -4.56  -3.73  -455.628725    3      1      
iter:  10  08:25:18  -4.50  -3.92  -455.629191    3      1      
iter:  11  08:27:40  -5.31  -3.94  -455.629159    3      1      
iter:  12  08:30:00  -5.11  -4.00  -455.628988    3      1      
iter:  13  08:32:19  -5.72  -4.29  -455.627954    3      1      
iter:  14  08:34:39  -6.10  -4.31  -455.628459    3      1      
iter:  15  08:36:58  -6.37  -4.48  -455.628354    2      1      
iter:  16  08:39:17  -6.41  -4.53  -455.628663    2      1      
iter:  17  08:41:37  -6.58  -4.71  -455.628582    2      1      
iter:  18  08:43:57  -6.79  -4.82  -455.628531    2      1      
iter:  19  08:46:17  -6.98  -4.93  -455.628458    3      1      
iter:  20  08:48:35  -7.61  -5.21  -455.628506    2      1      

Converged after 20 iterations.

Dipole moment: (-61.884711, -59.114859, 0.028313) |e|*Ang

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

Kinetic:       +791.541154
Potential:     -749.979732
External:        +0.000000
XC:            -516.437843
Entropy (-ST):   -0.355406
Local:          +19.425619
--------------------------
Free energy:   -455.806209
Extrapolated:  -455.628506

Fermi level: -6.44342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76349    0.21352
  0   319     -6.57888    0.17664
  0   320     -6.48692    0.13490
  0   321     -6.48025    0.13134

  1   318     -6.76352    0.42705
  1   319     -6.60093    0.36822
  1   320     -6.48931    0.27233
  1   321     -6.18991    0.03264



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41685
  1 Sn   -0.00000    0.00474   -2.44725
  2 Sn   -0.00000    0.01021    1.43319
  3 O    -2.38344   -0.00091   -0.70646
  4 O     2.38344   -0.00091   -0.70646
  5 O     0.00000   -0.00787    0.03804
  6 O     0.00000   -0.00338    0.35920
  7 Sn    0.00000   -0.00194    0.69658
  8 Sn   -0.00000    0.01640    0.16914
  9 O    -0.93789    0.08707    0.04801
 10 O     0.93789    0.08707    0.04801
 11 O     0.00000   -0.00212   -0.37102
 12 O    -0.00000    0.01228    0.33601
 13 Sn    0.00000   -0.48322    0.02680
 14 Sn    0.00000   -0.01457    0.12674
 15 O     0.03324    0.04249   -0.03591
 16 O    -0.03324    0.04249   -0.03591
 17 O     0.00000   -0.02938    0.95412
 18 O    -0.00000    0.02976   -0.07587
 19 Sn    0.00000   -0.00857   -0.19143
 20 Ir   -0.00000    0.12529   -4.00162
 21 O     0.25202   -0.01230    0.38821
 22 O    -0.25202   -0.01230    0.38821
 23 O     0.00000   -0.03182    0.17003
 24 O    -0.00000    0.00051    1.37989
 25 Sn    0.00000   -0.01574   -2.40896
 26 Sn    0.00000   -0.00178    1.38771
 27 O    -2.40582   -0.02179   -0.72385
 28 O     2.40582   -0.02179   -0.72385
 29 O     0.00000   -0.00220   -0.00606
 30 O     0.00000   -0.00199    0.41228
 31 Sn    0.00000   -0.01829    0.70086
 32 Sn    0.00000   -0.07065    0.11940
 33 O    -0.99513   -0.08664    0.04395
 34 O     0.99513   -0.08664    0.04395
 35 O     0.00000   -0.07363   -0.48972
 36 O     0.00000   -0.02709   -0.04841
 37 Sn   -0.00000    0.47312    0.00096
 38 Sn   -0.00000    0.07814    0.09153
 39 O     0.05177   -0.03063   -0.04442
 40 O    -0.05177   -0.03063   -0.04442
 41 O     0.00000   -0.02618   -0.11681
 42 O     0.00000   -0.00212   -0.06065
 43 Sn   -0.00000    0.00951   -0.07222
 44 Sn    0.00000   -0.00407   -0.14139
 45 O     0.11744    0.07544    0.70685
 46 O    -0.11744    0.07544    0.70685
 47 O     0.00000   -0.01259    0.05353
 48 O     0.00000   -0.00262    1.41972
 49 Sn   -0.00000    0.01097   -2.41117
 50 Sn    0.00000   -0.00833    1.42672
 51 O    -2.40541    0.02274   -0.72287
 52 O     2.40541    0.02274   -0.72287
 53 O    -0.00000    0.00929    0.04611
 54 O    -0.00000    0.00519    0.36075
 55 Sn   -0.00000    0.02087    0.72089
 56 Sn   -0.00000    0.04191    0.13613
 57 O    -0.98380   -0.01703    0.07095
 58 O     0.98380   -0.01703    0.07095
 59 O    -0.00000    0.05001   -0.41215
 60 O    -0.00000    0.00430   -0.04549
 61 Sn   -0.00000    0.01939    0.09306
 62 Sn    0.00000   -0.06538    0.09244
 63 O     0.00417   -0.01258   -0.04243
 64 O    -0.00417   -0.01258   -0.04243
 65 O    -0.00000    0.00508   -0.17269
 66 O     0.00000   -0.01846   -0.05508
 67 Sn   -0.00000    0.01316   -0.00893
 68 Sn   -0.00000    0.23629    0.30856
 69 O     0.04107   -0.02312    0.01768
 70 O    -0.04107   -0.02312    0.01768
 71 O    -0.00000    0.01504    0.07788
 72 N    -0.00000    1.82665    0.26217
 73 N     0.00000   -1.98595    1.07361
 74 O     0.00000   -0.21924   -0.51598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.033429   26.174746    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.248935   25.367419    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.762835   24.736518    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:53:19  -1.99   +inf  -455.734281    3      1      
iter:   2  08:55:40  -2.64  -3.13  -455.715264    4      1      
iter:   3  08:58:01  -3.03  -3.18  -455.721530    4      1      
iter:   4  09:00:20  -3.21  -3.48  -455.718010    3      1      
iter:   5  09:02:41  -3.45  -3.60  -455.720580    4      1      
iter:   6  09:05:02  -3.76  -3.64  -455.716651    3      1      
iter:   7  09:07:22  -4.08  -3.87  -455.714970    3      1      
iter:   8  09:09:42  -4.53  -3.89  -455.716358    3      1      
iter:   9  09:12:03  -4.95  -4.19  -455.716173    2      1      
iter:  10  09:14:22  -5.28  -4.26  -455.716191    3      1      
iter:  11  09:16:43  -5.76  -4.45  -455.716135    2      1      
iter:  12  09:19:04  -6.01  -4.55  -455.716320    2      1      
iter:  13  09:21:24  -6.22  -4.62  -455.715899    3      1      
iter:  14  09:23:45  -6.27  -4.69  -455.715910    3      1      
iter:  15  09:26:06  -6.71  -4.95  -455.716016    2      1      
iter:  16  09:28:27  -7.04  -5.07  -455.716143    2      1      
iter:  17  09:30:46  -7.37  -5.15  -455.716097    2      1      
iter:  18  09:33:07  -7.72  -5.34  -455.716028    2      1      

Converged after 18 iterations.

Dipole moment: (-61.884791, -59.943396, 0.032530) |e|*Ang

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

Kinetic:       +792.352135
Potential:     -750.631790
External:        +0.000000
XC:            -516.688538
Entropy (-ST):   -0.353411
Local:          +19.428870
--------------------------
Free energy:   -455.892734
Extrapolated:  -455.716028

Fermi level: -6.44013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76003    0.21351
  0   319     -6.57587    0.17674
  0   320     -6.48463    0.13544
  0   321     -6.47650    0.13110

  1   318     -6.76006    0.42703
  1   319     -6.59803    0.36848
  1   320     -6.48701    0.27338
  1   321     -6.18159    0.03115



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41728
  1 Sn   -0.00000    0.00474   -2.44791
  2 Sn   -0.00000    0.01021    1.43188
  3 O    -2.38386   -0.00091   -0.70645
  4 O     2.38386   -0.00091   -0.70645
  5 O     0.00000   -0.00788    0.03888
  6 O     0.00000   -0.00339    0.36013
  7 Sn    0.00000   -0.00190    0.69558
  8 Sn   -0.00000    0.01638    0.16708
  9 O    -0.93802    0.08727    0.04850
 10 O     0.93802    0.08727    0.04850
 11 O     0.00000   -0.00229   -0.37028
 12 O    -0.00000    0.01182    0.33913
 13 Sn    0.00000   -0.48606    0.02485
 14 Sn    0.00000   -0.01358    0.12686
 15 O     0.03427    0.04263   -0.03576
 16 O    -0.03427    0.04263   -0.03576
 17 O     0.00000   -0.02362    0.96788
 18 O    -0.00000    0.02884   -0.07658
 19 Sn    0.00000   -0.00508   -0.19612
 20 Ir   -0.00000    0.11545   -4.02814
 21 O     0.25335   -0.01300    0.38774
 22 O    -0.25335   -0.01300    0.38774
 23 O     0.00000   -0.03306    0.16531
 24 O    -0.00000    0.00051    1.38031
 25 Sn    0.00000   -0.01574   -2.40962
 26 Sn    0.00000   -0.00179    1.38645
 27 O    -2.40623   -0.02180   -0.72384
 28 O     2.40623   -0.02180   -0.72384
 29 O     0.00000   -0.00223   -0.00527
 30 O     0.00000   -0.00205    0.41314
 31 Sn    0.00000   -0.01821    0.69998
 32 Sn    0.00000   -0.07049    0.11847
 33 O    -0.99526   -0.08692    0.04441
 34 O     0.99526   -0.08692    0.04441
 35 O     0.00000   -0.07365   -0.48917
 36 O     0.00000   -0.02727   -0.04821
 37 Sn   -0.00000    0.47590    0.00079
 38 Sn   -0.00000    0.07800    0.09148
 39 O     0.05220   -0.03090   -0.04467
 40 O    -0.05220   -0.03090   -0.04467
 41 O     0.00000   -0.02514   -0.11766
 42 O     0.00000   -0.00149   -0.06058
 43 Sn   -0.00000    0.00872   -0.07132
 44 Sn    0.00000   -0.01033   -0.14251
 45 O     0.12048    0.08023    0.70513
 46 O    -0.12048    0.08023    0.70513
 47 O     0.00000   -0.01022    0.05120
 48 O     0.00000   -0.00262    1.42014
 49 Sn   -0.00000    0.01097   -2.41181
 50 Sn    0.00000   -0.00833    1.42542
 51 O    -2.40583    0.02275   -0.72286
 52 O     2.40583    0.02275   -0.72286
 53 O    -0.00000    0.00933    0.04691
 54 O    -0.00000    0.00525    0.36169
 55 Sn   -0.00000    0.02073    0.71998
 56 Sn   -0.00000    0.04171    0.13493
 57 O    -0.98372   -0.01697    0.07131
 58 O     0.98372   -0.01697    0.07131
 59 O    -0.00000    0.05023   -0.41133
 60 O    -0.00000    0.00466   -0.04477
 61 Sn   -0.00000    0.01852    0.09263
 62 Sn    0.00000   -0.06634    0.09194
 63 O     0.00418   -0.01221   -0.04232
 64 O    -0.00418   -0.01221   -0.04232
 65 O    -0.00000    0.00587   -0.17216
 66 O     0.00000   -0.01837   -0.05383
 67 Sn   -0.00000    0.01080   -0.01176
 68 Sn   -0.00000    0.22494    0.26785
 69 O     0.04063   -0.02142    0.01703
 70 O    -0.04063   -0.02142    0.01703
 71 O    -0.00000    0.01500    0.07660
 72 N    -0.00000    1.83945    0.60981
 73 N     0.00000   -1.74192    0.48442
 74 O     0.00000   -0.45853   -0.32402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.041777   26.158177    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.215612   25.389545    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.768531   24.721359    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:37:51  -2.00   +inf  -455.776948    3      1      
iter:   2  09:40:13  -2.68  -3.40  -455.791334    4      1      
iter:   3  09:42:34  -3.09  -3.41  -455.787073    3      1      
iter:   4  09:44:55  -3.41  -3.62  -455.785573    3      1      
iter:   5  09:47:16  -3.59  -3.79  -455.784452    3      1      
iter:   6  09:49:38  -3.87  -3.82  -455.784694    3      1      
iter:   7  09:51:58  -4.30  -4.06  -455.784996    2      1      
iter:   8  09:54:19  -4.70  -4.09  -455.784587    2      1      
iter:   9  09:56:41  -4.99  -4.27  -455.784814    3      1      
iter:  10  09:59:01  -5.34  -4.39  -455.784441    2      1      
iter:  11  10:01:22  -5.62  -4.60  -455.784220    3      1      
iter:  12  10:03:43  -5.84  -4.68  -455.784226    2      1      
iter:  13  10:06:04  -6.16  -4.73  -455.784612    2      1      
iter:  14  10:08:24  -6.61  -4.91  -455.784402    2      1      
iter:  15  10:10:44  -6.91  -5.00  -455.784560    2      1      
iter:  16  10:13:05  -7.19  -5.04  -455.784393    2      1      
iter:  17  10:15:25  -7.41  -5.20  -455.784481    2      1      

Converged after 17 iterations.

Dipole moment: (-61.884893, -60.631588, 0.036185) |e|*Ang

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

Kinetic:       +791.957817
Potential:     -750.334531
External:        +0.000000
XC:            -516.660845
Entropy (-ST):   -0.351811
Local:          +19.428984
--------------------------
Free energy:   -455.960387
Extrapolated:  -455.784481

Fermi level: -6.43679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.75711    0.21355
  0   319     -6.57271    0.17681
  0   320     -6.48190    0.13575
  0   321     -6.47309    0.13106

  1   318     -6.75715    0.42710
  1   319     -6.59496    0.36864
  1   320     -6.48426    0.27400
  1   321     -6.17444    0.03006



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41779
  1 Sn   -0.00000    0.00472   -2.44830
  2 Sn   -0.00000    0.01022    1.43122
  3 O    -2.38389   -0.00091   -0.70618
  4 O     2.38389   -0.00091   -0.70618
  5 O     0.00000   -0.00788    0.03953
  6 O     0.00000   -0.00340    0.36082
  7 Sn    0.00000   -0.00185    0.69510
  8 Sn   -0.00000    0.01638    0.16589
  9 O    -0.93815    0.08740    0.04889
 10 O     0.93815    0.08740    0.04889
 11 O     0.00000   -0.00242   -0.36986
 12 O    -0.00000    0.01141    0.34139
 13 Sn    0.00000   -0.48778    0.02327
 14 Sn    0.00000   -0.01277    0.12694
 15 O     0.03515    0.04270   -0.03580
 16 O    -0.03515    0.04270   -0.03580
 17 O     0.00000   -0.01907    0.97891
 18 O    -0.00000    0.02781   -0.07725
 19 Sn    0.00000   -0.00183   -0.19791
 20 Ir   -0.00000    0.10767   -4.03996
 21 O     0.25303   -0.01463    0.39088
 22 O    -0.25303   -0.01463    0.39088
 23 O     0.00000   -0.03409    0.16068
 24 O    -0.00000    0.00052    1.38084
 25 Sn    0.00000   -0.01572   -2.41001
 26 Sn    0.00000   -0.00180    1.38582
 27 O    -2.40626   -0.02180   -0.72358
 28 O     2.40626   -0.02180   -0.72358
 29 O     0.00000   -0.00225   -0.00465
 30 O     0.00000   -0.00208    0.41379
 31 Sn    0.00000   -0.01815    0.69962
 32 Sn    0.00000   -0.07042    0.11804
 33 O    -0.99539   -0.08713    0.04478
 34 O     0.99539   -0.08713    0.04478
 35 O     0.00000   -0.07364   -0.48889
 36 O     0.00000   -0.02735   -0.04836
 37 Sn   -0.00000    0.47780    0.00076
 38 Sn   -0.00000    0.07785    0.09136
 39 O     0.05258   -0.03113   -0.04507
 40 O    -0.05258   -0.03113   -0.04507
 41 O     0.00000   -0.02428   -0.11871
 42 O     0.00000   -0.00097   -0.06071
 43 Sn    0.00000    0.00757   -0.06913
 44 Sn    0.00000   -0.01559   -0.14126
 45 O     0.12256    0.08384    0.70458
 46 O    -0.12256    0.08384    0.70458
 47 O     0.00000   -0.00829    0.04963
 48 O     0.00000   -0.00262    1.42066
 49 Sn   -0.00000    0.01097   -2.41220
 50 Sn    0.00000   -0.00833    1.42476
 51 O    -2.40586    0.02275   -0.72260
 52 O     2.40586    0.02275   -0.72260
 53 O    -0.00000    0.00935    0.04751
 54 O    -0.00000    0.00529    0.36239
 55 Sn   -0.00000    0.02062    0.71954
 56 Sn   -0.00000    0.04161    0.13427
 57 O    -0.98368   -0.01690    0.07159
 58 O     0.98368   -0.01690    0.07159
 59 O    -0.00000    0.05039   -0.41082
 60 O    -0.00000    0.00489   -0.04443
 61 Sn   -0.00000    0.01770    0.09259
 62 Sn    0.00000   -0.06709    0.09143
 63 O     0.00424   -0.01186   -0.04242
 64 O    -0.00424   -0.01186   -0.04242
 65 O    -0.00000    0.00657   -0.17172
 66 O     0.00000   -0.01814   -0.05273
 67 Sn   -0.00000    0.00896   -0.01358
 68 Sn   -0.00000    0.21279    0.23171
 69 O     0.04010   -0.02006    0.01676
 70 O    -0.04010   -0.02006    0.01676
 71 O    -0.00000    0.01532    0.07584
 72 N    -0.00000    1.25207    0.40891
 73 N     0.00000   -1.06830    0.47277
 74 O     0.00000   -0.56851   -0.05113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.050360   26.141147    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.184542   25.414737    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.777804   24.709787    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:20:10  -2.02   +inf  -455.827581    4      1      
iter:   2  10:22:30  -2.69  -3.04  -455.859973    4      1      
iter:   3  10:24:51  -3.11  -3.08  -455.836024    4      1      
iter:   4  10:27:11  -3.36  -3.38  -455.825772    4      1      
iter:   5  10:29:31  -3.61  -3.61  -455.825972    3      1      
iter:   6  10:31:53  -4.01  -3.75  -455.829893    3      1      
iter:   7  10:34:14  -4.21  -3.70  -455.828202    3      1      
iter:   8  10:36:34  -4.53  -3.82  -455.824656    3      1      
iter:   9  10:38:54  -5.06  -4.07  -455.825173    2      1      
iter:  10  10:41:15  -5.18  -4.21  -455.826040    3      1      
iter:  11  10:43:35  -5.47  -4.36  -455.825405    2      1      
iter:  12  10:45:58  -5.99  -4.59  -455.825162    3      1      
iter:  13  10:48:19  -6.31  -4.72  -455.825453    2      1      
iter:  14  10:50:40  -6.57  -4.80  -455.825250    3      1      
iter:  15  10:53:03  -6.93  -4.99  -455.825330    2      1      
iter:  16  10:55:24  -7.48  -5.06  -455.825302    2      1      

Converged after 16 iterations.

Dipole moment: (-61.884844, -61.072015, 0.047170) |e|*Ang

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

Kinetic:       +791.226062
Potential:     -749.780318
External:        +0.000000
XC:            -516.524396
Entropy (-ST):   -0.350900
Local:          +19.428799
--------------------------
Free energy:   -456.000753
Extrapolated:  -455.825302

Fermi level: -6.42738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74790    0.21356
  0   319     -6.56331    0.17681
  0   320     -6.47293    0.13599
  0   321     -6.46377    0.13111

  1   318     -6.74791    0.42713
  1   319     -6.58563    0.36869
  1   320     -6.47529    0.27446
  1   321     -6.16287    0.02946



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41851
  1 Sn   -0.00000    0.00473   -2.44807
  2 Sn   -0.00000    0.01022    1.43235
  3 O    -2.38378   -0.00090   -0.70577
  4 O     2.38378   -0.00090   -0.70577
  5 O     0.00000   -0.00789    0.03963
  6 O     0.00000   -0.00341    0.36099
  7 Sn    0.00000   -0.00184    0.69464
  8 Sn   -0.00000    0.01634    0.16488
  9 O    -0.93823    0.08748    0.04900
 10 O     0.93823    0.08748    0.04900
 11 O     0.00000   -0.00255   -0.36966
 12 O    -0.00000    0.01110    0.34237
 13 Sn    0.00000   -0.48955    0.02236
 14 Sn    0.00000   -0.01209    0.12712
 15 O     0.03569    0.04278   -0.03557
 16 O    -0.03569    0.04278   -0.03557
 17 O     0.00000   -0.01480    0.98637
 18 O    -0.00000    0.02701   -0.07757
 19 Sn    0.00000   -0.00037   -0.20146
 20 Ir   -0.00000    0.09437   -4.05424
 21 O     0.25145   -0.01446    0.38863
 22 O    -0.25145   -0.01446    0.38863
 23 O     0.00000   -0.03314    0.15759
 24 O    -0.00000    0.00050    1.38150
 25 Sn    0.00000   -0.01572   -2.40979
 26 Sn    0.00000   -0.00182    1.38694
 27 O    -2.40615   -0.02180   -0.72317
 28 O     2.40615   -0.02180   -0.72317
 29 O     0.00000   -0.00225   -0.00448
 30 O     0.00000   -0.00210    0.41391
 31 Sn    0.00000   -0.01807    0.69923
 32 Sn    0.00000   -0.07027    0.11757
 33 O    -0.99549   -0.08725    0.04486
 34 O     0.99549   -0.08725    0.04486
 35 O     0.00000   -0.07361   -0.48879
 36 O     0.00000   -0.02738   -0.04836
 37 Sn   -0.00000    0.47939    0.00115
 38 Sn   -0.00000    0.07765    0.09148
 39 O     0.05261   -0.03122   -0.04511
 40 O    -0.05261   -0.03122   -0.04511
 41 O     0.00000   -0.02381   -0.11889
 42 O     0.00000   -0.00072   -0.06053
 43 Sn    0.00000    0.00685   -0.07127
 44 Sn    0.00000   -0.01762   -0.14721
 45 O     0.12406    0.08605    0.70065
 46 O    -0.12406    0.08605    0.70065
 47 O     0.00000   -0.00708    0.04827
 48 O     0.00000   -0.00263    1.42132
 49 Sn   -0.00000    0.01096   -2.41197
 50 Sn    0.00000   -0.00831    1.42585
 51 O    -2.40575    0.02275   -0.72218
 52 O     2.40575    0.02275   -0.72218
 53 O    -0.00000    0.00936    0.04770
 54 O    -0.00000    0.00532    0.36257
 55 Sn   -0.00000    0.02052    0.71927
 56 Sn   -0.00000    0.04144    0.13358
 57 O    -0.98369   -0.01686    0.07169
 58 O     0.98369   -0.01686    0.07169
 59 O    -0.00000    0.05050   -0.41051
 60 O    -0.00000    0.00507   -0.04408
 61 Sn   -0.00000    0.01703    0.09254
 62 Sn    0.00000   -0.06764    0.09133
 63 O     0.00423   -0.01166   -0.04234
 64 O    -0.00423   -0.01166   -0.04234
 65 O    -0.00000    0.00735   -0.17085
 66 O     0.00000   -0.01783   -0.05242
 67 Sn   -0.00000    0.00842   -0.01648
 68 Sn   -0.00000    0.20124    0.20067
 69 O     0.04037   -0.01933    0.01449
 70 O    -0.04037   -0.01933    0.01449
 71 O    -0.00000    0.01418    0.07383
 72 N    -0.00000    0.83442    0.34911
 73 N     0.00000   -0.75116    0.00463
 74 O     0.00000   -0.42365    0.38835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.060816   26.123912    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.153560   25.440038    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.788226   24.707453    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:11  -2.06   +inf  -455.852363    4      1      
iter:   2  11:02:31  -2.72  -2.96  -455.893399    3      1      
iter:   3  11:04:51  -3.15  -3.00  -455.859528    4      1      
iter:   4  11:07:13  -3.46  -3.30  -455.851921    3      1      
iter:   5  11:09:34  -3.62  -3.49  -455.843830    4      1      
iter:   6  11:11:54  -3.82  -3.68  -455.847291    3      1      
iter:   7  11:14:16  -4.01  -3.67  -455.844148    4      1      
iter:   8  11:16:38  -4.63  -3.81  -455.846122    3      1      
iter:   9  11:18:57  -4.86  -3.87  -455.843741    3      1      
iter:  10  11:21:18  -5.25  -4.12  -455.843492    3      1      
iter:  11  11:23:39  -5.57  -4.22  -455.843633    2      1      
iter:  12  11:25:59  -5.61  -4.35  -455.844069    3      1      
iter:  13  11:28:19  -5.99  -4.62  -455.843981    3      1      
iter:  14  11:30:40  -6.31  -4.83  -455.843961    2      1      
iter:  15  11:32:59  -6.80  -4.90  -455.844049    2      1      
iter:  16  11:35:19  -7.12  -5.00  -455.843991    2      1      
iter:  17  11:37:39  -7.28  -5.16  -455.844039    2      1      
iter:  18  11:39:59  -7.79  -5.29  -455.844025    2      1      

Converged after 18 iterations.

Dipole moment: (-61.885009, -61.141397, 0.050726) |e|*Ang

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

Kinetic:       +790.202116
Potential:     -748.976034
External:        +0.000000
XC:            -516.321293
Entropy (-ST):   -0.350150
Local:          +19.426261
--------------------------
Free energy:   -456.019100
Extrapolated:  -455.844025

Fermi level: -6.42480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74511    0.21354
  0   319     -6.56098    0.17690
  0   320     -6.47078    0.13621
  0   321     -6.46092    0.13097

  1   318     -6.74513    0.42709
  1   319     -6.58336    0.36889
  1   320     -6.47313    0.27490
  1   321     -6.15800    0.02884



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41788
  1 Sn   -0.00000    0.00471   -2.44922
  2 Sn   -0.00000    0.01023    1.43057
  3 O    -2.38393   -0.00091   -0.70577
  4 O     2.38393   -0.00091   -0.70577
  5 O     0.00000   -0.00789    0.04038
  6 O     0.00000   -0.00342    0.36167
  7 Sn    0.00000   -0.00181    0.69419
  8 Sn   -0.00000    0.01638    0.16430
  9 O    -0.93823    0.08755    0.04928
 10 O     0.93823    0.08755    0.04928
 11 O     0.00000   -0.00265   -0.36930
 12 O    -0.00000    0.01073    0.34411
 13 Sn    0.00000   -0.48973    0.02090
 14 Sn    0.00000   -0.01143    0.12659
 15 O     0.03642    0.04289   -0.03548
 16 O    -0.03642    0.04289   -0.03548
 17 O     0.00000   -0.01139    0.99438
 18 O    -0.00000    0.02576   -0.07890
 19 Sn    0.00000    0.00144   -0.19267
 20 Ir   -0.00000    0.08572   -4.03778
 21 O     0.24624   -0.01655    0.40374
 22 O    -0.24624   -0.01655    0.40374
 23 O     0.00000   -0.03498    0.15637
 24 O    -0.00000    0.00051    1.38093
 25 Sn    0.00000   -0.01571   -2.41093
 26 Sn    0.00000   -0.00181    1.38520
 27 O    -2.40630   -0.02181   -0.72317
 28 O     2.40630   -0.02181   -0.72317
 29 O     0.00000   -0.00226   -0.00380
 30 O     0.00000   -0.00212    0.41456
 31 Sn    0.00000   -0.01804    0.69890
 32 Sn    0.00000   -0.07031    0.11741
 33 O    -0.99547   -0.08740    0.04513
 34 O     0.99547   -0.08740    0.04513
 35 O     0.00000   -0.07360   -0.48856
 36 O     0.00000   -0.02746   -0.04855
 37 Sn   -0.00000    0.48036    0.00086
 38 Sn   -0.00000    0.07760    0.09150
 39 O     0.05285   -0.03147   -0.04535
 40 O    -0.05285   -0.03147   -0.04535
 41 O     0.00000   -0.02327   -0.12046
 42 O     0.00000   -0.00070   -0.06131
 43 Sn    0.00000    0.00606   -0.06523
 44 Sn    0.00000   -0.02039   -0.13952
 45 O     0.12533    0.08778    0.70227
 46 O    -0.12533    0.08778    0.70227
 47 O     0.00000   -0.00583    0.04959
 48 O     0.00000   -0.00260    1.42075
 49 Sn   -0.00000    0.01096   -2.41310
 50 Sn    0.00000   -0.00833    1.42409
 51 O    -2.40592    0.02276   -0.72219
 52 O     2.40592    0.02276   -0.72219
 53 O    -0.00000    0.00937    0.04836
 54 O    -0.00000    0.00535    0.36327
 55 Sn   -0.00000    0.02045    0.71878
 56 Sn   -0.00000    0.04142    0.13321
 57 O    -0.98358   -0.01680    0.07186
 58 O     0.98358   -0.01680    0.07186
 59 O    -0.00000    0.05063   -0.41011
 60 O    -0.00000    0.00522   -0.04380
 61 Sn   -0.00000    0.01624    0.09236
 62 Sn    0.00000   -0.06830    0.09086
 63 O     0.00428   -0.01138   -0.04244
 64 O    -0.00428   -0.01138   -0.04244
 65 O    -0.00000    0.00812   -0.17055
 66 O     0.00000   -0.01710   -0.05244
 67 Sn   -0.00000    0.00748   -0.01353
 68 Sn   -0.00000    0.19071    0.18818
 69 O     0.04002   -0.01894    0.01523
 70 O    -0.04002   -0.01894    0.01523
 71 O    -0.00000    0.01553    0.07564
 72 N    -0.00000    0.14185    0.11175
 73 N    -0.00000    0.01529    0.04899
 74 O     0.00000   -0.52754    0.63885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.072661   26.107882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.126501   25.466128    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.802154   24.717216    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:44:45  -2.12   +inf  -455.857734    4      1      
iter:   2  11:47:06  -2.79  -2.97  -455.895368    4      1      
iter:   3  11:49:26  -3.22  -3.01  -455.863385    4      1      
iter:   4  11:51:47  -3.49  -3.30  -455.853645    4      1      
iter:   5  11:54:07  -3.63  -3.54  -455.846732    4      1      
iter:   6  11:56:29  -3.83  -3.68  -455.851653    3      1      
iter:   7  11:58:52  -4.07  -3.67  -455.848701    3      1      
iter:   8  12:01:11  -4.64  -3.83  -455.848001    3      1      
iter:   9  12:03:33  -4.84  -4.00  -455.846518    3      1      
iter:  10  12:05:54  -5.14  -4.11  -455.847811    3      1      
iter:  11  12:08:13  -5.57  -4.27  -455.847397    2      1      
iter:  12  12:10:36  -5.85  -4.40  -455.847077    2      1      
iter:  13  12:12:58  -6.12  -4.61  -455.847190    3      1      
iter:  14  12:15:19  -6.43  -4.69  -455.847124    2      1      
iter:  15  12:17:40  -6.68  -4.82  -455.846928    2      1      
iter:  16  12:20:01  -7.34  -4.92  -455.847028    2      1      
iter:  17  12:22:22  -7.51  -5.03  -455.847029    2      1      

Converged after 17 iterations.

Dipole moment: (-61.885096, -60.833176, 0.050799) |e|*Ang

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

Kinetic:       +789.172929
Potential:     -748.177749
External:        +0.000000
XC:            -516.091228
Entropy (-ST):   -0.349504
Local:          +19.423771
--------------------------
Free energy:   -456.021781
Extrapolated:  -455.847029

Fermi level: -6.42460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74509    0.21356
  0   319     -6.56100    0.17698
  0   320     -6.47083    0.13634
  0   321     -6.46058    0.13089

  1   318     -6.74511    0.42712
  1   319     -6.58343    0.36906
  1   320     -6.47317    0.27515
  1   321     -6.15602    0.02836



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41821
  1 Sn   -0.00000    0.00470   -2.44906
  2 Sn   -0.00000    0.01023    1.43083
  3 O    -2.38380   -0.00090   -0.70593
  4 O     2.38380   -0.00090   -0.70593
  5 O     0.00000   -0.00790    0.04029
  6 O     0.00000   -0.00343    0.36176
  7 Sn    0.00000   -0.00179    0.69393
  8 Sn   -0.00000    0.01639    0.16378
  9 O    -0.93835    0.08758    0.04931
 10 O     0.93835    0.08758    0.04931
 11 O     0.00000   -0.00276   -0.36927
 12 O    -0.00000    0.01047    0.34489
 13 Sn    0.00000   -0.49023    0.01997
 14 Sn    0.00000   -0.01080    0.12678
 15 O     0.03685    0.04287   -0.03523
 16 O    -0.03685    0.04287   -0.03523
 17 O     0.00000   -0.00968    1.00259
 18 O    -0.00000    0.02413   -0.08012
 19 Sn    0.00000    0.00306   -0.18888
 20 Ir   -0.00000    0.08226   -4.03178
 21 O     0.23829   -0.02094    0.41823
 22 O    -0.23829   -0.02094    0.41823
 23 O     0.00000   -0.03486    0.15163
 24 O    -0.00000    0.00051    1.38123
 25 Sn    0.00000   -0.01570   -2.41076
 26 Sn    0.00000   -0.00181    1.38547
 27 O    -2.40617   -0.02181   -0.72334
 28 O     2.40617   -0.02181   -0.72334
 29 O     0.00000   -0.00226   -0.00386
 30 O     0.00000   -0.00213    0.41464
 31 Sn    0.00000   -0.01798    0.69872
 32 Sn    0.00000   -0.07025    0.11714
 33 O    -0.99557   -0.08750    0.04513
 34 O     0.99557   -0.08750    0.04513
 35 O     0.00000   -0.07358   -0.48860
 36 O     0.00000   -0.02744   -0.04878
 37 Sn   -0.00000    0.48138    0.00154
 38 Sn   -0.00000    0.07743    0.09204
 39 O     0.05290   -0.03166   -0.04543
 40 O    -0.05290   -0.03166   -0.04543
 41 O     0.00000   -0.02299   -0.12113
 42 O     0.00000   -0.00062   -0.06195
 43 Sn    0.00000    0.00531   -0.06334
 44 Sn    0.00000   -0.02211   -0.14122
 45 O     0.12578    0.08877    0.69808
 46 O    -0.12578    0.08877    0.69808
 47 O     0.00000   -0.00456    0.04802
 48 O     0.00000   -0.00263    1.42106
 49 Sn   -0.00000    0.01096   -2.41294
 50 Sn    0.00000   -0.00833    1.42435
 51 O    -2.40579    0.02276   -0.72235
 52 O     2.40579    0.02276   -0.72235
 53 O    -0.00000    0.00938    0.04831
 54 O    -0.00000    0.00537    0.36338
 55 Sn   -0.00000    0.02037    0.71863
 56 Sn   -0.00000    0.04133    0.13272
 57 O    -0.98362   -0.01675    0.07187
 58 O     0.98362   -0.01675    0.07187
 59 O    -0.00000    0.05072   -0.41000
 60 O    -0.00000    0.00534   -0.04350
 61 Sn   -0.00000    0.01541    0.09249
 62 Sn    0.00000   -0.06882    0.09093
 63 O     0.00431   -0.01109   -0.04246
 64 O    -0.00431   -0.01109   -0.04246
 65 O    -0.00000    0.00899   -0.16906
 66 O     0.00000   -0.01615   -0.05283
 67 Sn   -0.00000    0.00630   -0.01302
 68 Sn   -0.00000    0.18052    0.18148
 69 O     0.04098   -0.01957    0.01301
 70 O    -0.04098   -0.01957    0.01301
 71 O    -0.00000    0.01496    0.07468
 72 N     0.00000   -0.60300   -0.16965
 73 N    -0.00000    0.92411    0.08528
 74 O     0.00000   -0.64694    0.80306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.072509   26.111445    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.139365   25.467067    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.809381   24.734200    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:27:06  -2.74   +inf  -455.886899    4      1      
iter:   2  12:29:25  -3.46  -3.23  -455.869056    4      1      
iter:   3  12:31:45  -3.90  -3.29  -455.873640    4      1      
iter:   4  12:34:06  -3.92  -3.62  -455.870778    3      1      
iter:   5  12:36:26  -4.31  -3.79  -455.872421    3      1      
iter:   6  12:38:47  -4.66  -3.82  -455.869895    3      1      
iter:   7  12:41:08  -4.71  -4.01  -455.868079    3      1      
iter:   8  12:43:29  -5.01  -4.00  -455.869476    3      1      
iter:   9  12:45:48  -5.75  -4.31  -455.869396    3      1      
iter:  10  12:48:09  -5.92  -4.38  -455.869483    3      1      
iter:  11  12:50:28  -6.20  -4.63  -455.869397    3      1      
iter:  12  12:52:49  -6.64  -4.85  -455.869301    2      1      
iter:  13  12:55:10  -6.95  -4.94  -455.869294    2      1      
iter:  14  12:57:30  -7.31  -4.99  -455.869319    2      1      
iter:  15  12:59:50  -7.44  -5.23  -455.869365    2      1      

Converged after 15 iterations.

Dipole moment: (-61.885030, -61.157310, 0.058339) |e|*Ang

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

Kinetic:       +789.736417
Potential:     -748.643934
External:        +0.000000
XC:            -516.210280
Entropy (-ST):   -0.349721
Local:          +19.423294
--------------------------
Free energy:   -456.044225
Extrapolated:  -455.869365

Fermi level: -6.41809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73878    0.21358
  0   319     -6.55435    0.17693
  0   320     -6.46417    0.13627
  0   321     -6.45434    0.13103

  1   318     -6.73880    0.42716
  1   319     -6.57678    0.36897
  1   320     -6.46652    0.27500
  1   321     -6.15035    0.02858



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41718
  1 Sn   -0.00000    0.00471   -2.44887
  2 Sn   -0.00000    0.01023    1.43107
  3 O    -2.38338   -0.00091   -0.70598
  4 O     2.38338   -0.00091   -0.70598
  5 O     0.00000   -0.00790    0.03983
  6 O     0.00000   -0.00343    0.36127
  7 Sn    0.00000   -0.00185    0.69422
  8 Sn   -0.00000    0.01642    0.16412
  9 O    -0.93842    0.08762    0.04919
 10 O     0.93842    0.08762    0.04919
 11 O     0.00000   -0.00274   -0.36914
 12 O    -0.00000    0.01052    0.34527
 13 Sn    0.00000   -0.49041    0.01983
 14 Sn    0.00000   -0.01088    0.12610
 15 O     0.03678    0.04314   -0.03477
 16 O    -0.03678    0.04314   -0.03477
 17 O     0.00000   -0.00970    1.00073
 18 O    -0.00000    0.02447   -0.07986
 19 Sn    0.00000    0.00031   -0.18277
 20 Ir   -0.00000    0.07755   -4.02576
 21 O     0.23491   -0.02008    0.42784
 22 O    -0.23491   -0.02008    0.42784
 23 O     0.00000   -0.03542    0.16072
 24 O    -0.00000    0.00052    1.38022
 25 Sn    0.00000   -0.01571   -2.41055
 26 Sn    0.00000   -0.00179    1.38570
 27 O    -2.40574   -0.02181   -0.72339
 28 O     2.40574   -0.02181   -0.72339
 29 O     0.00000   -0.00227   -0.00434
 30 O     0.00000   -0.00215    0.41414
 31 Sn    0.00000   -0.01795    0.69904
 32 Sn    0.00000   -0.07025    0.11757
 33 O    -0.99565   -0.08752    0.04503
 34 O     0.99565   -0.08752    0.04503
 35 O     0.00000   -0.07364   -0.48849
 36 O     0.00000   -0.02750   -0.04843
 37 Sn   -0.00000    0.48153    0.00107
 38 Sn   -0.00000    0.07759    0.09185
 39 O     0.05283   -0.03179   -0.04480
 40 O    -0.05283   -0.03179   -0.04480
 41 O     0.00000   -0.02361   -0.12105
 42 O     0.00000   -0.00096   -0.06213
 43 Sn    0.00000    0.00591   -0.06203
 44 Sn    0.00000   -0.01959   -0.13689
 45 O     0.12582    0.08706    0.70151
 46 O    -0.12582    0.08706    0.70151
 47 O     0.00000   -0.00575    0.05333
 48 O     0.00000   -0.00260    1.42005
 49 Sn   -0.00000    0.01097   -2.41269
 50 Sn    0.00000   -0.00835    1.42460
 51 O    -2.40536    0.02276   -0.72241
 52 O     2.40536    0.02276   -0.72241
 53 O    -0.00000    0.00939    0.04782
 54 O    -0.00000    0.00538    0.36290
 55 Sn   -0.00000    0.02040    0.71897
 56 Sn   -0.00000    0.04131    0.13320
 57 O    -0.98369   -0.01675    0.07173
 58 O     0.98369   -0.01675    0.07173
 59 O    -0.00000    0.05075   -0.40992
 60 O    -0.00000    0.00535   -0.04326
 61 Sn   -0.00000    0.01559    0.09207
 62 Sn    0.00000   -0.06887    0.09094
 63 O     0.00421   -0.01123   -0.04221
 64 O    -0.00421   -0.01123   -0.04221
 65 O    -0.00000    0.00923   -0.16913
 66 O     0.00000   -0.01615   -0.05395
 67 Sn   -0.00000    0.00828   -0.00891
 68 Sn   -0.00000    0.18928    0.20871
 69 O     0.04094   -0.01978    0.01551
 70 O    -0.04094   -0.01978    0.01551
 71 O    -0.00000    0.01595    0.07822
 72 N    -0.00000    0.29113    0.31652
 73 N     0.00000   -0.30606   -0.53550
 74 O     0.00000   -0.27836    0.95357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.078258   26.111662    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.148387   25.476021    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.824709   24.771147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:04:33  -2.34   +inf  -455.910124    4      1      
iter:   2  13:06:53  -3.21  -3.22  -455.893823    4      1      
iter:   3  13:09:15  -3.72  -3.28  -455.898329    4      1      
iter:   4  13:11:34  -4.01  -3.57  -455.897166    3      1      
iter:   5  13:13:54  -4.09  -3.70  -455.899460    4      1      
iter:   6  13:16:14  -4.17  -3.73  -455.897399    3      1      
iter:   7  13:18:35  -4.66  -3.84  -455.895495    2      1      
iter:   8  13:20:54  -5.02  -4.00  -455.895415    3      1      
iter:   9  13:23:16  -5.45  -4.27  -455.895409    3      1      
iter:  10  13:25:37  -5.85  -4.33  -455.895809    3      1      
iter:  11  13:27:56  -5.96  -4.55  -455.895992    1      1      
iter:  12  13:30:16  -6.44  -4.70  -455.895915    2      1      
iter:  13  13:32:38  -6.70  -4.84  -455.895802    2      1      
iter:  14  13:34:59  -7.40  -4.98  -455.895760    2      1      

Converged after 14 iterations.

Dipole moment: (-61.885065, -61.398326, 0.060197) |e|*Ang

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

Kinetic:       +790.344796
Potential:     -749.162293
External:        +0.000000
XC:            -516.327883
Entropy (-ST):   -0.349797
Local:          +19.424519
--------------------------
Free energy:   -456.070658
Extrapolated:  -455.895760

Fermi level: -6.41667

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73718    0.21356
  0   319     -6.55308    0.17698
  0   320     -6.46271    0.13624
  0   321     -6.45280    0.13097

  1   318     -6.73719    0.42712
  1   319     -6.57554    0.36908
  1   320     -6.46507    0.27497
  1   321     -6.14889    0.02858



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41635
  1 Sn   -0.00000    0.00470   -2.44902
  2 Sn   -0.00000    0.01023    1.43056
  3 O    -2.38324   -0.00091   -0.70615
  4 O     2.38324   -0.00091   -0.70615
  5 O     0.00000   -0.00790    0.03969
  6 O     0.00000   -0.00343    0.36091
  7 Sn    0.00000   -0.00184    0.69450
  8 Sn   -0.00000    0.01642    0.16444
  9 O    -0.93842    0.08765    0.04895
 10 O     0.93842    0.08765    0.04895
 11 O     0.00000   -0.00274   -0.36950
 12 O    -0.00000    0.01053    0.34521
 13 Sn    0.00000   -0.49094    0.01918
 14 Sn    0.00000   -0.01091    0.12571
 15 O     0.03691    0.04342   -0.03471
 16 O    -0.03691    0.04342   -0.03471
 17 O     0.00000   -0.01084    1.00074
 18 O    -0.00000    0.02355   -0.07866
 19 Sn    0.00000   -0.00189   -0.17835
 20 Ir   -0.00000    0.08013   -4.01964
 21 O     0.22767   -0.02531    0.44792
 22 O    -0.22767   -0.02531    0.44792
 23 O     0.00000   -0.03530    0.16088
 24 O    -0.00000    0.00052    1.37940
 25 Sn    0.00000   -0.01570   -2.41070
 26 Sn    0.00000   -0.00180    1.38519
 27 O    -2.40561   -0.02181   -0.72356
 28 O     2.40561   -0.02181   -0.72356
 29 O     0.00000   -0.00227   -0.00451
 30 O     0.00000   -0.00214    0.41375
 31 Sn    0.00000   -0.01795    0.69928
 32 Sn    0.00000   -0.07024    0.11809
 33 O    -0.99564   -0.08756    0.04478
 34 O     0.99564   -0.08756    0.04478
 35 O     0.00000   -0.07368   -0.48884
 36 O     0.00000   -0.02759   -0.04888
 37 Sn   -0.00000    0.48230    0.00070
 38 Sn   -0.00000    0.07794    0.09202
 39 O     0.05290   -0.03211   -0.04486
 40 O    -0.05290   -0.03211   -0.04486
 41 O     0.00000   -0.02389   -0.12163
 42 O     0.00000   -0.00127   -0.06240
 43 Sn    0.00000    0.00671   -0.06042
 44 Sn    0.00000   -0.01803   -0.13271
 45 O     0.12583    0.08734    0.70276
 46 O    -0.12583    0.08734    0.70276
 47 O     0.00000   -0.00680    0.05349
 48 O     0.00000   -0.00262    1.41921
 49 Sn   -0.00000    0.01096   -2.41285
 50 Sn    0.00000   -0.00834    1.42407
 51 O    -2.40522    0.02277   -0.72258
 52 O     2.40522    0.02277   -0.72258
 53 O    -0.00000    0.00940    0.04766
 54 O    -0.00000    0.00539    0.36250
 55 Sn   -0.00000    0.02039    0.71923
 56 Sn   -0.00000    0.04130    0.13368
 57 O    -0.98366   -0.01675    0.07145
 58 O     0.98366   -0.01675    0.07145
 59 O    -0.00000    0.05080   -0.41026
 60 O    -0.00000    0.00544   -0.04357
 61 Sn   -0.00000    0.01544    0.09247
 62 Sn    0.00000   -0.06920    0.09124
 63 O     0.00432   -0.01121   -0.04238
 64 O    -0.00432   -0.01121   -0.04238
 65 O    -0.00000    0.00957   -0.16821
 66 O     0.00000   -0.01530   -0.05447
 67 Sn   -0.00000    0.00889   -0.00561
 68 Sn   -0.00000    0.19517    0.24607
 69 O     0.04178   -0.02229    0.01518
 70 O    -0.04178   -0.02229    0.01518
 71 O    -0.00000    0.01661    0.07654
 72 N    -0.00000    1.10352    0.76803
 73 N     0.00000   -1.26937   -1.01095
 74 O     0.00000   -0.03965    0.89824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.086263   26.110212    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.153425   25.487460    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.840526   24.807887    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:39:42  -2.35   +inf  -455.918630    4      1      
iter:   2  13:42:03  -3.23  -3.45  -455.911863    3      1      
iter:   3  13:44:25  -3.75  -3.49  -455.915207    3      1      
iter:   4  13:46:47  -4.09  -3.73  -455.915045    3      1      
iter:   5  13:49:08  -4.15  -3.88  -455.916085    3      1      
iter:   6  13:51:29  -4.30  -3.91  -455.914978    3      1      
iter:   7  13:53:51  -4.87  -4.08  -455.914443    2      1      
iter:   8  13:56:11  -5.31  -4.20  -455.914118    3      1      
iter:   9  13:58:32  -5.72  -4.41  -455.914164    3      1      
iter:  10  14:00:54  -6.07  -4.48  -455.914432    3      1      
iter:  11  14:03:13  -6.20  -4.64  -455.914510    2      1      
iter:  12  14:05:34  -6.70  -4.87  -455.914419    2      1      
iter:  13  14:07:56  -7.12  -5.09  -455.914415    2      1      
iter:  14  14:10:16  -7.38  -5.16  -455.914347    2      1      
iter:  15  14:12:37  -7.51  -5.30  -455.914396    2      1      

Converged after 15 iterations.

Dipole moment: (-61.885071, -61.560120, 0.058633) |e|*Ang

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

Kinetic:       +790.657322
Potential:     -749.448636
External:        +0.000000
XC:            -516.372936
Entropy (-ST):   -0.349659
Local:          +19.424682
--------------------------
Free energy:   -456.089226
Extrapolated:  -455.914396

Fermi level: -6.41790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73846    0.21357
  0   319     -6.55450    0.17705
  0   320     -6.46393    0.13624
  0   321     -6.45391    0.13090

  1   318     -6.73848    0.42713
  1   319     -6.57697    0.36920
  1   320     -6.46629    0.27496
  1   321     -6.14960    0.02844



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41724
  1 Sn   -0.00000    0.00471   -2.44849
  2 Sn   -0.00000    0.01023    1.43169
  3 O    -2.38329   -0.00091   -0.70572
  4 O     2.38329   -0.00091   -0.70572
  5 O     0.00000   -0.00790    0.03981
  6 O     0.00000   -0.00343    0.36114
  7 Sn    0.00000   -0.00188    0.69443
  8 Sn   -0.00000    0.01644    0.16421
  9 O    -0.93845    0.08767    0.04913
 10 O     0.93845    0.08767    0.04913
 11 O     0.00000   -0.00276   -0.36941
 12 O    -0.00000    0.01049    0.34539
 13 Sn    0.00000   -0.49121    0.01918
 14 Sn    0.00000   -0.01076    0.12557
 15 O     0.03712    0.04353   -0.03474
 16 O    -0.03712    0.04353   -0.03474
 17 O     0.00000   -0.01171    1.00350
 18 O    -0.00000    0.02257   -0.07945
 19 Sn    0.00000   -0.00384   -0.17530
 20 Ir   -0.00000    0.08166   -4.01534
 21 O     0.21743   -0.03130    0.46585
 22 O    -0.21743   -0.03130    0.46585
 23 O     0.00000   -0.03483    0.15781
 24 O    -0.00000    0.00052    1.38027
 25 Sn    0.00000   -0.01571   -2.41017
 26 Sn    0.00000   -0.00179    1.38633
 27 O    -2.40565   -0.02181   -0.72313
 28 O     2.40565   -0.02181   -0.72313
 29 O     0.00000   -0.00227   -0.00436
 30 O     0.00000   -0.00216    0.41397
 31 Sn    0.00000   -0.01789    0.69923
 32 Sn    0.00000   -0.07017    0.11796
 33 O    -0.99565   -0.08760    0.04495
 34 O     0.99565   -0.08760    0.04495
 35 O     0.00000   -0.07371   -0.48882
 36 O     0.00000   -0.02763   -0.04898
 37 Sn   -0.00000    0.48300    0.00095
 38 Sn   -0.00000    0.07808    0.09276
 39 O     0.05294   -0.03226   -0.04499
 40 O    -0.05294   -0.03226   -0.04499
 41 O     0.00000   -0.02411   -0.12245
 42 O     0.00000   -0.00161   -0.06340
 43 Sn    0.00000    0.00720   -0.06097
 44 Sn    0.00000   -0.01598   -0.13549
 45 O     0.12571    0.08658    0.69925
 46 O    -0.12571    0.08658    0.69925
 47 O     0.00000   -0.00782    0.05117
 48 O     0.00000   -0.00262    1.42010
 49 Sn   -0.00000    0.01096   -2.41229
 50 Sn    0.00000   -0.00835    1.42522
 51 O    -2.40527    0.02277   -0.72214
 52 O     2.40527    0.02277   -0.72214
 53 O    -0.00000    0.00940    0.04781
 54 O    -0.00000    0.00541    0.36273
 55 Sn   -0.00000    0.02038    0.71931
 56 Sn   -0.00000    0.04121    0.13346
 57 O    -0.98365   -0.01673    0.07163
 58 O     0.98365   -0.01673    0.07163
 59 O    -0.00000    0.05085   -0.41022
 60 O    -0.00000    0.00550   -0.04349
 61 Sn   -0.00000    0.01508    0.09292
 62 Sn    0.00000   -0.06949    0.09183
 63 O     0.00442   -0.01119   -0.04255
 64 O    -0.00442   -0.01119   -0.04255
 65 O    -0.00000    0.01020   -0.16690
 66 O     0.00000   -0.01439   -0.05597
 67 Sn   -0.00000    0.00975   -0.00522
 68 Sn   -0.00000    0.19420    0.26982
 69 O     0.04305   -0.02354    0.01172
 70 O    -0.04305   -0.02354    0.01172
 71 O    -0.00000    0.01711    0.07244
 72 N    -0.00000    1.52544    1.04024
 73 N     0.00000   -1.95725   -1.28242
 74 O    -0.00000    0.11177    0.87057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.094925   26.107203    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.154976   25.501571    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.856835   24.844411    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:17:20  -2.36   +inf  -455.930851    4      1      
iter:   2  14:19:42  -3.24  -3.68  -455.929989    3      1      
iter:   3  14:22:03  -3.76  -3.72  -455.931720    3      1      
iter:   4  14:24:23  -4.05  -3.83  -455.931314    3      1      
iter:   5  14:26:41  -4.14  -3.99  -455.931444    3      1      
iter:   6  14:29:03  -4.39  -4.08  -455.930988    3      1      
iter:   7  14:31:23  -4.96  -4.28  -455.930890    2      1      
iter:   8  14:33:45  -5.44  -4.37  -455.930631    3      1      
iter:   9  14:36:07  -5.72  -4.50  -455.931294    3      1      
iter:  10  14:38:26  -6.11  -4.58  -455.930908    3      1      
iter:  11  14:40:46  -6.26  -4.79  -455.930916    2      1      
iter:  12  14:43:07  -6.70  -4.82  -455.930852    2      1      
iter:  13  14:45:28  -7.09  -4.89  -455.930846    2      1      
iter:  14  14:47:48  -7.57  -5.18  -455.930829    2      1      

Converged after 14 iterations.

Dipole moment: (-61.885141, -61.683367, 0.057814) |e|*Ang

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

Kinetic:       +790.771162
Potential:     -749.574000
External:        +0.000000
XC:            -516.378105
Entropy (-ST):   -0.349460
Local:          +19.424844
--------------------------
Free energy:   -456.105559
Extrapolated:  -455.930829

Fermi level: -6.41864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73929    0.21357
  0   319     -6.55550    0.17714
  0   320     -6.46464    0.13623
  0   321     -6.45454    0.13084

  1   318     -6.73931    0.42715
  1   319     -6.57799    0.36938
  1   320     -6.46701    0.27494
  1   321     -6.14967    0.02826



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41686
  1 Sn   -0.00000    0.00470   -2.44887
  2 Sn   -0.00000    0.01023    1.43070
  3 O    -2.38324   -0.00091   -0.70604
  4 O     2.38324   -0.00091   -0.70604
  5 O     0.00000   -0.00791    0.03971
  6 O     0.00000   -0.00344    0.36106
  7 Sn    0.00000   -0.00187    0.69457
  8 Sn   -0.00000    0.01643    0.16426
  9 O    -0.93848    0.08771    0.04900
 10 O     0.93848    0.08771    0.04900
 11 O     0.00000   -0.00278   -0.36965
 12 O    -0.00000    0.01048    0.34550
 13 Sn    0.00000   -0.49185    0.01865
 14 Sn    0.00000   -0.01066    0.12541
 15 O     0.03741    0.04378   -0.03473
 16 O    -0.03741    0.04378   -0.03473
 17 O     0.00000   -0.01230    1.00570
 18 O    -0.00000    0.02140   -0.07937
 19 Sn    0.00000   -0.00479   -0.17102
 20 Ir   -0.00000    0.08501   -4.01028
 21 O     0.21092   -0.03624    0.48364
 22 O    -0.21092   -0.03624    0.48364
 23 O     0.00000   -0.03431    0.15654
 24 O    -0.00000    0.00052    1.37989
 25 Sn    0.00000   -0.01570   -2.41056
 26 Sn    0.00000   -0.00179    1.38534
 27 O    -2.40561   -0.02181   -0.72346
 28 O     2.40561   -0.02181   -0.72346
 29 O     0.00000   -0.00228   -0.00447
 30 O     0.00000   -0.00215    0.41389
 31 Sn    0.00000   -0.01788    0.69932
 32 Sn    0.00000   -0.07016    0.11823
 33 O    -0.99567   -0.08764    0.04478
 34 O     0.99567   -0.08764    0.04478
 35 O     0.00000   -0.07376   -0.48908
 36 O     0.00000   -0.02770   -0.04949
 37 Sn   -0.00000    0.48379    0.00120
 38 Sn   -0.00000    0.07834    0.09317
 39 O     0.05304   -0.03255   -0.04516
 40 O    -0.05304   -0.03255   -0.04516
 41 O     0.00000   -0.02432   -0.12338
 42 O     0.00000   -0.00192   -0.06411
 43 Sn    0.00000    0.00797   -0.05822
 44 Sn    0.00000   -0.01586   -0.13066
 45 O     0.12566    0.08747    0.69931
 46 O    -0.12566    0.08747    0.69931
 47 O     0.00000   -0.00830    0.05052
 48 O     0.00000   -0.00263    1.41971
 49 Sn   -0.00000    0.01096   -2.41269
 50 Sn    0.00000   -0.00835    1.42421
 51 O    -2.40523    0.02276   -0.72248
 52 O     2.40523    0.02276   -0.72248
 53 O    -0.00000    0.00941    0.04771
 54 O    -0.00000    0.00540    0.36263
 55 Sn   -0.00000    0.02034    0.71944
 56 Sn   -0.00000    0.04119    0.13363
 57 O    -0.98365   -0.01673    0.07146
 58 O     0.98365   -0.01673    0.07146
 59 O    -0.00000    0.05091   -0.41044
 60 O    -0.00000    0.00559   -0.04373
 61 Sn   -0.00000    0.01480    0.09361
 62 Sn    0.00000   -0.06989    0.09210
 63 O     0.00459   -0.01114   -0.04284
 64 O    -0.00459   -0.01114   -0.04284
 65 O    -0.00000    0.01066   -0.16616
 66 O     0.00000   -0.01338   -0.05706
 67 Sn   -0.00000    0.00931   -0.00129
 68 Sn   -0.00000    0.19140    0.29274
 69 O     0.04407   -0.02628    0.01097
 70 O    -0.04407   -0.02628    0.01097
 71 O    -0.00000    0.01710    0.07074
 72 N    -0.00000    1.86392    1.24693
 73 N     0.00000   -2.48794   -1.54438
 74 O    -0.00000    0.25879    0.83996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.103924   26.104033    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.155845   25.515704    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.872345   24.881281    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:52:32  -2.34   +inf  -455.944908    4      1      
iter:   2  14:54:52  -3.23  -3.78  -455.946882    3      1      
iter:   3  14:57:13  -3.71  -3.84  -455.945873    3      1      
iter:   4  14:59:33  -3.92  -3.89  -455.948057    3      1      
iter:   5  15:01:54  -4.30  -3.90  -455.946449    3      1      
iter:   6  15:04:16  -4.55  -4.22  -455.946151    3      1      
iter:   7  15:06:36  -4.81  -4.36  -455.946451    3      1      
iter:   8  15:08:57  -5.43  -4.49  -455.946364    3      1      
iter:   9  15:11:19  -5.82  -4.56  -455.946357    2      1      
iter:  10  15:13:39  -6.14  -4.65  -455.946272    3      1      
iter:  11  15:16:01  -6.33  -4.90  -455.946467    2      1      
iter:  12  15:18:23  -6.68  -4.91  -455.946318    2      1      
iter:  13  15:20:43  -7.13  -5.02  -455.946313    2      1      
iter:  14  15:23:02  -7.37  -5.17  -455.946298    2      1      
iter:  15  15:25:23  -7.76  -5.28  -455.946337    2      1      

Converged after 15 iterations.

Dipole moment: (-61.885209, -61.786436, 0.055761) |e|*Ang

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

Kinetic:       +790.843968
Potential:     -749.667390
External:        +0.000000
XC:            -516.372643
Entropy (-ST):   -0.349179
Local:          +19.424318
--------------------------
Free energy:   -456.120926
Extrapolated:  -455.946337

Fermi level: -6.42033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74095    0.21357
  0   319     -6.55746    0.17724
  0   320     -6.46638    0.13625
  0   321     -6.45602    0.13073

  1   318     -6.74097    0.42714
  1   319     -6.57997    0.36956
  1   320     -6.46875    0.27499
  1   321     -6.15036    0.02800



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41728
  1 Sn   -0.00000    0.00471   -2.44871
  2 Sn   -0.00000    0.01024    1.43121
  3 O    -2.38336   -0.00091   -0.70577
  4 O     2.38336   -0.00091   -0.70577
  5 O     0.00000   -0.00791    0.03991
  6 O     0.00000   -0.00345    0.36122
  7 Sn    0.00000   -0.00189    0.69451
  8 Sn   -0.00000    0.01646    0.16405
  9 O    -0.93849    0.08773    0.04915
 10 O     0.93849    0.08773    0.04915
 11 O     0.00000   -0.00283   -0.36954
 12 O    -0.00000    0.01037    0.34604
 13 Sn    0.00000   -0.49204    0.01813
 14 Sn    0.00000   -0.01039    0.12515
 15 O     0.03767    0.04391   -0.03466
 16 O    -0.03767    0.04391   -0.03466
 17 O     0.00000   -0.01263    1.00921
 18 O    -0.00000    0.02022   -0.07978
 19 Sn    0.00000   -0.00605   -0.16607
 20 Ir   -0.00000    0.08672   -4.00281
 21 O     0.20237   -0.04242    0.50208
 22 O    -0.20237   -0.04242    0.50208
 23 O     0.00000   -0.03470    0.15390
 24 O    -0.00000    0.00051    1.38031
 25 Sn    0.00000   -0.01570   -2.41039
 26 Sn    0.00000   -0.00180    1.38587
 27 O    -2.40573   -0.02181   -0.72318
 28 O     2.40573   -0.02181   -0.72318
 29 O     0.00000   -0.00228   -0.00427
 30 O     0.00000   -0.00216    0.41403
 31 Sn    0.00000   -0.01784    0.69934
 32 Sn    0.00000   -0.07013    0.11825
 33 O    -0.99566   -0.08770    0.04493
 34 O     0.99566   -0.08770    0.04493
 35 O     0.00000   -0.07377   -0.48904
 36 O     0.00000   -0.02777   -0.04964
 37 Sn   -0.00000    0.48457    0.00125
 38 Sn   -0.00000    0.07849    0.09372
 39 O     0.05315   -0.03276   -0.04523
 40 O    -0.05315   -0.03276   -0.04523
 41 O     0.00000   -0.02435   -0.12416
 42 O     0.00000   -0.00213   -0.06474
 43 Sn    0.00000    0.00797   -0.05686
 44 Sn    0.00000   -0.01513   -0.13084
 45 O     0.12582    0.08735    0.69791
 46 O    -0.12582    0.08735    0.69791
 47 O     0.00000   -0.00882    0.04907
 48 O     0.00000   -0.00261    1.42013
 49 Sn   -0.00000    0.01096   -2.41252
 50 Sn    0.00000   -0.00835    1.42474
 51 O    -2.40535    0.02277   -0.72220
 52 O     2.40535    0.02277   -0.72220
 53 O    -0.00000    0.00942    0.04790
 54 O    -0.00000    0.00542    0.36280
 55 Sn   -0.00000    0.02033    0.71946
 56 Sn   -0.00000    0.04112    0.13356
 57 O    -0.98361   -0.01669    0.07159
 58 O     0.98361   -0.01669    0.07159
 59 O    -0.00000    0.05098   -0.41036
 60 O    -0.00000    0.00570   -0.04363
 61 Sn   -0.00000    0.01429    0.09388
 62 Sn    0.00000   -0.07030    0.09240
 63 O     0.00468   -0.01104   -0.04287
 64 O    -0.00468   -0.01104   -0.04287
 65 O    -0.00000    0.01125   -0.16473
 66 O     0.00000   -0.01246   -0.05783
 67 Sn   -0.00000    0.01000   -0.00015
 68 Sn   -0.00000    0.18784    0.30972
 69 O     0.04488   -0.02710    0.00909
 70 O    -0.04488   -0.02710    0.00909
 71 O    -0.00000    0.01817    0.06759
 72 N    -0.00000    2.21263    1.31270
 73 N     0.00000   -2.88845   -1.69634
 74 O    -0.00000    0.36575    0.81087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.114061   26.098863    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.154962   25.531380    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.888452   24.917895    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:30:08  -2.30   +inf  -455.957692    3      1      
iter:   2  15:32:30  -3.16  -3.57  -455.966365    3      1      
iter:   3  15:34:51  -3.69  -3.58  -455.962631    3      1      
iter:   4  15:37:11  -3.92  -3.85  -455.960748    3      1      
iter:   5  15:39:32  -4.07  -4.00  -455.961127    3      1      
iter:   6  15:41:53  -4.50  -4.11  -455.961910    3      1      
iter:   7  15:44:12  -4.83  -4.30  -455.961934    3      1      
iter:   8  15:46:34  -5.30  -4.38  -455.961140    3      1      
iter:   9  15:48:55  -5.59  -4.52  -455.961533    2      1      
iter:  10  15:51:15  -6.01  -4.74  -455.961160    3      1      
iter:  11  15:53:37  -6.49  -4.77  -455.961427    2      1      
iter:  12  15:55:57  -6.79  -4.98  -455.961303    2      1      
iter:  13  15:58:17  -6.99  -5.01  -455.961390    2      1      
iter:  14  16:00:39  -7.16  -5.19  -455.961393    2      1      
iter:  15  16:02:59  -7.71  -5.37  -455.961412    2      1      

Converged after 15 iterations.

Dipole moment: (-61.885298, -61.873915, 0.054265) |e|*Ang

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

Kinetic:       +790.703622
Potential:     -749.592170
External:        +0.000000
XC:            -516.323867
Entropy (-ST):   -0.348828
Local:          +19.425418
--------------------------
Free energy:   -456.135826
Extrapolated:  -455.961412

Fermi level: -6.42157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74219    0.21357
  0   319     -6.55897    0.17734
  0   320     -6.46770    0.13630
  0   321     -6.45702    0.13060

  1   318     -6.74221    0.42715
  1   319     -6.58151    0.36975
  1   320     -6.47007    0.27508
  1   321     -6.15042    0.02769



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41759
  1 Sn   -0.00000    0.00471   -2.44874
  2 Sn   -0.00000    0.01024    1.43128
  3 O    -2.38353   -0.00091   -0.70577
  4 O     2.38353   -0.00091   -0.70577
  5 O     0.00000   -0.00791    0.04000
  6 O     0.00000   -0.00345    0.36134
  7 Sn    0.00000   -0.00189    0.69446
  8 Sn   -0.00000    0.01648    0.16385
  9 O    -0.93850    0.08777    0.04922
 10 O     0.93850    0.08777    0.04922
 11 O     0.00000   -0.00287   -0.36950
 12 O    -0.00000    0.01026    0.34655
 13 Sn    0.00000   -0.49227    0.01773
 14 Sn    0.00000   -0.01022    0.12490
 15 O     0.03800    0.04408   -0.03464
 16 O    -0.03800    0.04408   -0.03464
 17 O     0.00000   -0.01245    1.01331
 18 O    -0.00000    0.01910   -0.08024
 19 Sn    0.00000   -0.00742   -0.16112
 20 Ir   -0.00000    0.08564   -3.99398
 21 O     0.19422   -0.04857    0.52017
 22 O    -0.19422   -0.04857    0.52017
 23 O     0.00000   -0.03476    0.15072
 24 O    -0.00000    0.00052    1.38062
 25 Sn    0.00000   -0.01570   -2.41041
 26 Sn    0.00000   -0.00180    1.38596
 27 O    -2.40590   -0.02182   -0.72318
 28 O     2.40590   -0.02182   -0.72318
 29 O     0.00000   -0.00229   -0.00419
 30 O     0.00000   -0.00217    0.41413
 31 Sn    0.00000   -0.01782    0.69929
 32 Sn    0.00000   -0.07011    0.11827
 33 O    -0.99566   -0.08777    0.04498
 34 O     0.99566   -0.08777    0.04498
 35 O     0.00000   -0.07380   -0.48910
 36 O     0.00000   -0.02784   -0.04991
 37 Sn   -0.00000    0.48533    0.00124
 38 Sn   -0.00000    0.07865    0.09429
 39 O     0.05324   -0.03297   -0.04540
 40 O    -0.05324   -0.03297   -0.04540
 41 O     0.00000   -0.02436   -0.12502
 42 O     0.00000   -0.00239   -0.06524
 43 Sn   -0.00000    0.00808   -0.05516
 44 Sn    0.00000   -0.01505   -0.13027
 45 O     0.12611    0.08782    0.69654
 46 O    -0.12611    0.08782    0.69654
 47 O     0.00000   -0.00933    0.04730
 48 O     0.00000   -0.00261    1.42045
 49 Sn   -0.00000    0.01096   -2.41255
 50 Sn    0.00000   -0.00835    1.42482
 51 O    -2.40552    0.02277   -0.72220
 52 O     2.40552    0.02277   -0.72220
 53 O    -0.00000    0.00943    0.04799
 54 O    -0.00000    0.00544    0.36292
 55 Sn   -0.00000    0.02030    0.71943
 56 Sn   -0.00000    0.04109    0.13345
 57 O    -0.98357   -0.01667    0.07162
 58 O     0.98357   -0.01667    0.07162
 59 O    -0.00000    0.05105   -0.41037
 60 O    -0.00000    0.00579   -0.04367
 61 Sn   -0.00000    0.01386    0.09422
 62 Sn    0.00000   -0.07064    0.09277
 63 O     0.00476   -0.01098   -0.04306
 64 O    -0.00476   -0.01098   -0.04306
 65 O    -0.00000    0.01181   -0.16352
 66 O     0.00000   -0.01154   -0.05834
 67 Sn   -0.00000    0.01054    0.00087
 68 Sn   -0.00000    0.18360    0.32391
 69 O     0.04567   -0.02811    0.00731
 70 O    -0.04567   -0.02811    0.00731
 71 O    -0.00000    0.01905    0.06422
 72 N    -0.00000    2.41969    1.39611
 73 N     0.00000   -3.18255   -1.79297
 74 O    -0.00000    0.52057    0.83102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.124188   26.093806    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.154054   25.546639    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.903442   24.954980    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:07:43  -2.31   +inf  -455.972882    3      1      
iter:   2  16:10:03  -3.18  -3.53  -455.982375    4      1      
iter:   3  16:12:22  -3.71  -3.54  -455.977743    3      1      
iter:   4  16:14:43  -3.88  -3.83  -455.975586    3      1      
iter:   5  16:17:02  -4.18  -3.99  -455.976637    3      1      
iter:   6  16:19:22  -4.51  -4.10  -455.977190    3      1      
iter:   7  16:21:43  -4.75  -4.21  -455.977064    3      1      
iter:   8  16:24:04  -5.33  -4.32  -455.976085    3      1      
iter:   9  16:26:26  -5.67  -4.47  -455.976151    2      1      
iter:  10  16:28:48  -6.05  -4.64  -455.976204    2      1      
iter:  11  16:31:07  -6.48  -4.84  -455.976373    2      1      
iter:  12  16:33:28  -6.75  -4.97  -455.976301    2      1      
iter:  13  16:35:49  -7.16  -5.03  -455.976340    2      1      
iter:  14  16:38:09  -7.04  -5.12  -455.976340    2      1      
iter:  15  16:40:29  -7.88  -5.39  -455.976381    2      1      

Converged after 15 iterations.

Dipole moment: (-61.885388, -61.946441, 0.051403) |e|*Ang

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

Kinetic:       +790.547946
Potential:     -749.499055
External:        +0.000000
XC:            -516.275688
Entropy (-ST):   -0.348435
Local:          +19.424633
--------------------------
Free energy:   -456.150599
Extrapolated:  -455.976381

Fermi level: -6.42386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74457    0.21358
  0   319     -6.56158    0.17745
  0   320     -6.47003    0.13632
  0   321     -6.45911    0.13049

  1   318     -6.74459    0.42716
  1   319     -6.58414    0.36996
  1   320     -6.47240    0.27513
  1   321     -6.15145    0.02736



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41770
  1 Sn   -0.00000    0.00471   -2.44874
  2 Sn   -0.00000    0.01024    1.43131
  3 O    -2.38340   -0.00091   -0.70572
  4 O     2.38340   -0.00091   -0.70572
  5 O     0.00000   -0.00792    0.03994
  6 O     0.00000   -0.00346    0.36134
  7 Sn    0.00000   -0.00190    0.69446
  8 Sn   -0.00000    0.01650    0.16375
  9 O    -0.93854    0.08780    0.04923
 10 O     0.93854    0.08780    0.04923
 11 O     0.00000   -0.00292   -0.36955
 12 O    -0.00000    0.01017    0.34698
 13 Sn    0.00000   -0.49256    0.01714
 14 Sn    0.00000   -0.00996    0.12471
 15 O     0.03832    0.04418   -0.03457
 16 O    -0.03832    0.04418   -0.03457
 17 O     0.00000   -0.01268    1.01743
 18 O    -0.00000    0.01788   -0.08083
 19 Sn    0.00000   -0.00768   -0.15635
 20 Ir   -0.00000    0.08837   -3.98796
 21 O     0.18755   -0.05377    0.53578
 22 O    -0.18755   -0.05377    0.53578
 23 O     0.00000   -0.03504    0.14824
 24 O    -0.00000    0.00051    1.38073
 25 Sn    0.00000   -0.01570   -2.41042
 26 Sn    0.00000   -0.00180    1.38600
 27 O    -2.40577   -0.02182   -0.72314
 28 O     2.40577   -0.02182   -0.72314
 29 O     0.00000   -0.00229   -0.00426
 30 O     0.00000   -0.00218    0.41411
 31 Sn    0.00000   -0.01779    0.69934
 32 Sn    0.00000   -0.07009    0.11838
 33 O    -0.99569   -0.08783    0.04497
 34 O     0.99569   -0.08783    0.04497
 35 O     0.00000   -0.07381   -0.48920
 36 O     0.00000   -0.02789   -0.05019
 37 Sn   -0.00000    0.48605    0.00147
 38 Sn   -0.00000    0.07872    0.09470
 39 O     0.05338   -0.03318   -0.04548
 40 O    -0.05338   -0.03318   -0.04548
 41 O     0.00000   -0.02437   -0.12580
 42 O     0.00000   -0.00249   -0.06596
 43 Sn    0.00000    0.00802   -0.05281
 44 Sn    0.00000   -0.01566   -0.12856
 45 O     0.12612    0.08804    0.69534
 46 O    -0.12612    0.08804    0.69534
 47 O     0.00000   -0.00942    0.04624
 48 O     0.00000   -0.00261    1.42056
 49 Sn   -0.00000    0.01095   -2.41255
 50 Sn    0.00000   -0.00835    1.42485
 51 O    -2.40539    0.02277   -0.72216
 52 O     2.40539    0.02277   -0.72216
 53 O    -0.00000    0.00943    0.04792
 54 O    -0.00000    0.00545    0.36292
 55 Sn   -0.00000    0.02028    0.71948
 56 Sn   -0.00000    0.04103    0.13346
 57 O    -0.98357   -0.01664    0.07159
 58 O     0.98357   -0.01664    0.07159
 59 O    -0.00000    0.05111   -0.41040
 60 O    -0.00000    0.00588   -0.04362
 61 Sn   -0.00000    0.01340    0.09441
 62 Sn    0.00000   -0.07099    0.09285
 63 O     0.00486   -0.01086   -0.04318
 64 O    -0.00486   -0.01086   -0.04318
 65 O    -0.00000    0.01232   -0.16226
 66 O     0.00000   -0.01071   -0.05927
 67 Sn   -0.00000    0.01037    0.00299
 68 Sn   -0.00000    0.17723    0.33284
 69 O     0.04646   -0.02918    0.00620
 70 O    -0.04646   -0.02918    0.00620
 71 O    -0.00000    0.01965    0.06240
 72 N    -0.00000    2.50826    1.39342
 73 N     0.00000   -3.37777   -1.81840
 74 O    -0.00000    0.57582    0.77840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.134653   26.087388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.151593   25.563840    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.918653   24.991975    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:14  -2.29   +inf  -455.986336    3      1      
iter:   2  16:47:34  -3.14  -3.37  -456.001239    4      1      
iter:   3  16:49:53  -3.67  -3.40  -455.992790    4      1      
iter:   4  16:52:15  -3.87  -3.73  -455.988504    3      1      
iter:   5  16:54:35  -4.12  -3.84  -455.990044    3      1      
iter:   6  16:56:57  -4.45  -4.01  -455.991252    3      1      
iter:   7  16:59:19  -4.76  -4.13  -455.991535    2      1      
iter:   8  17:01:38  -5.19  -4.15  -455.989880    3      1      
iter:   9  17:03:59  -5.59  -4.43  -455.989885    2      1      
iter:  10  17:06:21  -5.98  -4.58  -455.989968    2      1      
iter:  11  17:08:41  -6.37  -4.76  -455.990148    2      1      
iter:  12  17:11:03  -6.68  -4.95  -455.990208    2      1      
iter:  13  17:13:23  -6.97  -5.12  -455.990101    2      1      
iter:  14  17:15:44  -7.36  -5.16  -455.990176    2      1      
iter:  15  17:18:05  -7.76  -5.28  -455.990150    2      1      

Converged after 15 iterations.

Dipole moment: (-61.885481, -62.001487, 0.049527) |e|*Ang

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

Kinetic:       +790.288118
Potential:     -749.324693
External:        +0.000000
XC:            -516.202790
Entropy (-ST):   -0.348098
Local:          +19.423264
--------------------------
Free energy:   -456.164199
Extrapolated:  -455.990150

Fermi level: -6.42563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74609    0.21356
  0   319     -6.56375    0.17760
  0   320     -6.47195    0.13639
  0   321     -6.46045    0.13026

  1   318     -6.74611    0.42712
  1   319     -6.58634    0.37022
  1   320     -6.47432    0.27527
  1   321     -6.15182    0.02700



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41772
  1 Sn   -0.00000    0.00471   -2.44878
  2 Sn   -0.00000    0.01024    1.43101
  3 O    -2.38364   -0.00091   -0.70576
  4 O     2.38364   -0.00091   -0.70576
  5 O     0.00000   -0.00792    0.04008
  6 O     0.00000   -0.00346    0.36143
  7 Sn    0.00000   -0.00190    0.69437
  8 Sn   -0.00000    0.01652    0.16358
  9 O    -0.93856    0.08783    0.04926
 10 O     0.93856    0.08783    0.04926
 11 O     0.00000   -0.00297   -0.36954
 12 O    -0.00000    0.01005    0.34747
 13 Sn    0.00000   -0.49288    0.01636
 14 Sn    0.00000   -0.00965    0.12456
 15 O     0.03857    0.04423   -0.03446
 16 O    -0.03857    0.04423   -0.03446
 17 O     0.00000   -0.01273    1.02138
 18 O    -0.00000    0.01658   -0.08105
 19 Sn    0.00000   -0.00774   -0.15264
 20 Ir   -0.00000    0.09073   -3.98370
 21 O     0.18180   -0.05893    0.54985
 22 O    -0.18180   -0.05893    0.54985
 23 O     0.00000   -0.03522    0.14551
 24 O    -0.00000    0.00052    1.38076
 25 Sn    0.00000   -0.01569   -2.41045
 26 Sn    0.00000   -0.00181    1.38571
 27 O    -2.40601   -0.02182   -0.72318
 28 O     2.40601   -0.02182   -0.72318
 29 O     0.00000   -0.00228   -0.00412
 30 O     0.00000   -0.00219    0.41418
 31 Sn    0.00000   -0.01776    0.69929
 32 Sn    0.00000   -0.07007    0.11842
 33 O    -0.99569   -0.08789    0.04499
 34 O     0.99569   -0.08789    0.04499
 35 O     0.00000   -0.07381   -0.48923
 36 O     0.00000   -0.02791   -0.05039
 37 Sn   -0.00000    0.48673    0.00166
 38 Sn   -0.00000    0.07875    0.09503
 39 O     0.05347   -0.03338   -0.04554
 40 O    -0.05347   -0.03338   -0.04554
 41 O     0.00000   -0.02421   -0.12644
 42 O     0.00000   -0.00252   -0.06645
 43 Sn    0.00000    0.00790   -0.05082
 44 Sn    0.00000   -0.01649   -0.12733
 45 O     0.12633    0.08868    0.69402
 46 O    -0.12633    0.08868    0.69402
 47 O     0.00000   -0.00935    0.04490
 48 O     0.00000   -0.00261    1.42058
 49 Sn   -0.00000    0.01095   -2.41259
 50 Sn    0.00000   -0.00834    1.42455
 51 O    -2.40564    0.02278   -0.72220
 52 O     2.40564    0.02278   -0.72220
 53 O    -0.00000    0.00944    0.04807
 54 O    -0.00000    0.00546    0.36301
 55 Sn   -0.00000    0.02025    0.71944
 56 Sn   -0.00000    0.04098    0.13340
 57 O    -0.98354   -0.01661    0.07160
 58 O     0.98354   -0.01661    0.07160
 59 O    -0.00000    0.05117   -0.41038
 60 O    -0.00000    0.00597   -0.04347
 61 Sn   -0.00000    0.01291    0.09452
 62 Sn    0.00000   -0.07135    0.09293
 63 O     0.00494   -0.01069   -0.04322
 64 O    -0.00494   -0.01069   -0.04322
 65 O    -0.00000    0.01274   -0.16082
 66 O     0.00000   -0.00987   -0.05974
 67 Sn   -0.00000    0.01013    0.00481
 68 Sn   -0.00000    0.16984    0.33755
 69 O     0.04728   -0.03021    0.00511
 70 O    -0.04728   -0.03021    0.00511
 71 O    -0.00000    0.02008    0.06034
 72 N    -0.00000    2.51830    1.34018
 73 N     0.00000   -3.50964   -1.83754
 74 O    -0.00000    0.75152    0.78833

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.144722   26.080453    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.148722   25.580659    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.932078   25.029655    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:22:50  -2.29   +inf  -456.003184    3      1      
iter:   2  17:25:11  -3.16  -3.54  -456.011276    3      1      
iter:   3  17:27:32  -3.68  -3.56  -456.006894    3      1      
iter:   4  17:29:53  -3.80  -3.84  -456.005142    3      1      
iter:   5  17:32:14  -4.22  -4.02  -456.005990    3      1      
iter:   6  17:34:36  -4.47  -4.10  -456.006460    3      1      
iter:   7  17:36:55  -4.70  -4.20  -456.006053    2      1      
iter:   8  17:39:16  -5.31  -4.39  -456.005382    2      1      
iter:   9  17:41:39  -5.71  -4.48  -456.005412    2      1      
iter:  10  17:43:59  -6.04  -4.60  -456.005555    2      1      
iter:  11  17:46:19  -6.36  -4.92  -456.005647    2      1      
iter:  12  17:48:40  -6.73  -4.94  -456.005550    2      1      
iter:  13  17:51:00  -7.14  -4.99  -456.005619    2      1      
iter:  14  17:53:22  -7.20  -5.07  -456.005573    2      1      
iter:  15  17:55:44  -7.68  -5.26  -456.005644    2      1      

Converged after 15 iterations.

Dipole moment: (-61.885608, -62.030525, 0.045107) |e|*Ang

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

Kinetic:       +790.117988
Potential:     -749.217136
External:        +0.000000
XC:            -516.156923
Entropy (-ST):   -0.347594
Local:          +19.424224
--------------------------
Free energy:   -456.179441
Extrapolated:  -456.005644

Fermi level: -6.42920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74978    0.21357
  0   319     -6.56767    0.17772
  0   320     -6.47560    0.13643
  0   321     -6.46375    0.13012

  1   318     -6.74981    0.42714
  1   319     -6.59028    0.37045
  1   320     -6.47796    0.27535
  1   321     -6.15380    0.02660



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41779
  1 Sn   -0.00000    0.00470   -2.44881
  2 Sn   -0.00000    0.01024    1.43102
  3 O    -2.38351   -0.00091   -0.70579
  4 O     2.38351   -0.00091   -0.70579
  5 O     0.00000   -0.00793    0.03999
  6 O     0.00000   -0.00347    0.36141
  7 Sn    0.00000   -0.00190    0.69437
  8 Sn   -0.00000    0.01654    0.16346
  9 O    -0.93864    0.08788    0.04930
 10 O     0.93864    0.08788    0.04930
 11 O     0.00000   -0.00302   -0.36953
 12 O    -0.00000    0.00994    0.34811
 13 Sn    0.00000   -0.49298    0.01585
 14 Sn    0.00000   -0.00940    0.12440
 15 O     0.03893    0.04431   -0.03435
 16 O    -0.03893    0.04431   -0.03435
 17 O     0.00000   -0.01274    1.02611
 18 O    -0.00000    0.01539   -0.08199
 19 Sn    0.00000   -0.00755   -0.14706
 20 Ir   -0.00000    0.09244   -3.97535
 21 O     0.17584   -0.06424    0.56444
 22 O    -0.17584   -0.06424    0.56444
 23 O     0.00000   -0.03594    0.14301
 24 O    -0.00000    0.00052    1.38083
 25 Sn    0.00000   -0.01569   -2.41047
 26 Sn    0.00000   -0.00180    1.38572
 27 O    -2.40588   -0.02182   -0.72321
 28 O     2.40588   -0.02182   -0.72321
 29 O     0.00000   -0.00229   -0.00421
 30 O     0.00000   -0.00220    0.41415
 31 Sn    0.00000   -0.01773    0.69932
 32 Sn    0.00000   -0.07005    0.11846
 33 O    -0.99576   -0.08797    0.04500
 34 O     0.99576   -0.08797    0.04500
 35 O     0.00000   -0.07381   -0.48929
 36 O     0.00000   -0.02795   -0.05056
 37 Sn   -0.00000    0.48733    0.00178
 38 Sn   -0.00000    0.07876    0.09534
 39 O     0.05362   -0.03356   -0.04562
 40 O    -0.05362   -0.03356   -0.04562
 41 O     0.00000   -0.02404   -0.12714
 42 O     0.00000   -0.00246   -0.06728
 43 Sn    0.00000    0.00749   -0.04748
 44 Sn    0.00000   -0.01808   -0.12498
 45 O     0.12648    0.08915    0.69286
 46 O    -0.12648    0.08915    0.69286
 47 O     0.00000   -0.00905    0.04401
 48 O     0.00000   -0.00261    1.42065
 49 Sn   -0.00000    0.01095   -2.41259
 50 Sn    0.00000   -0.00835    1.42455
 51 O    -2.40551    0.02278   -0.72223
 52 O     2.40551    0.02278   -0.72223
 53 O    -0.00000    0.00944    0.04797
 54 O    -0.00000    0.00548    0.36299
 55 Sn   -0.00000    0.02022    0.71949
 56 Sn   -0.00000    0.04094    0.13331
 57 O    -0.98355   -0.01659    0.07160
 58 O     0.98355   -0.01659    0.07160
 59 O    -0.00000    0.05123   -0.41036
 60 O    -0.00000    0.00604   -0.04335
 61 Sn   -0.00000    0.01244    0.09459
 62 Sn    0.00000   -0.07163    0.09288
 63 O     0.00502   -0.01057   -0.04328
 64 O    -0.00502   -0.01057   -0.04328
 65 O    -0.00000    0.01319   -0.15926
 66 O     0.00000   -0.00918   -0.06043
 67 Sn   -0.00000    0.00990    0.00707
 68 Sn   -0.00000    0.16234    0.33986
 69 O     0.04772   -0.03050    0.00454
 70 O    -0.04772   -0.03050    0.00454
 71 O    -0.00000    0.02086    0.05935
 72 N    -0.00000    2.51667    1.22483
 73 N     0.00000   -3.46037   -1.76811
 74 O    -0.00000    0.74893    0.77925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.155268   26.072454    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.145866   25.597931    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.945443   25.067356    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:00:29  -2.29   +inf  -456.017461    3      1      
iter:   2  18:02:52  -3.14  -3.38  -456.030769    4      1      
iter:   3  18:05:12  -3.66  -3.41  -456.022892    4      1      
iter:   4  18:07:34  -3.78  -3.74  -456.018836    3      1      
iter:   5  18:09:56  -4.18  -3.86  -456.020806    3      1      
iter:   6  18:12:16  -4.46  -4.01  -456.021741    2      1      
iter:   7  18:14:36  -4.69  -4.07  -456.021654    2      1      
iter:   8  18:16:58  -5.17  -4.16  -456.020024    3      1      
iter:   9  18:19:18  -5.66  -4.39  -456.020112    2      1      
iter:  10  18:21:40  -5.93  -4.51  -456.020260    2      1      
iter:  11  18:24:01  -6.22  -4.82  -456.020412    2      1      
iter:  12  18:26:22  -6.68  -4.92  -456.020189    2      1      
iter:  13  18:28:43  -6.95  -4.94  -456.020318    2      1      
iter:  14  18:31:03  -7.28  -5.13  -456.020416    2      1      
iter:  15  18:33:24  -7.89  -5.31  -456.020413    2      1      

Converged after 15 iterations.

Dipole moment: (-61.885714, -62.051839, 0.041933) |e|*Ang

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

Kinetic:       +789.857387
Potential:     -749.042128
External:        +0.000000
XC:            -516.087808
Entropy (-ST):   -0.347110
Local:          +19.425690
--------------------------
Free energy:   -456.193968
Extrapolated:  -456.020413

Fermi level: -6.43186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.75243    0.21357
  0   319     -6.57070    0.17785
  0   320     -6.47837    0.13650
  0   321     -6.46604    0.12992

  1   318     -6.75246    0.42714
  1   319     -6.59333    0.37069
  1   320     -6.48073    0.27547
  1   321     -6.15483    0.02620



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41819
  1 Sn   -0.00000    0.00471   -2.44888
  2 Sn   -0.00000    0.01025    1.43094
  3 O    -2.38366   -0.00091   -0.70584
  4 O     2.38366   -0.00091   -0.70584
  5 O     0.00000   -0.00793    0.03996
  6 O     0.00000   -0.00348    0.36143
  7 Sn    0.00000   -0.00189    0.69431
  8 Sn   -0.00000    0.01656    0.16330
  9 O    -0.93870    0.08790    0.04934
 10 O     0.93870    0.08790    0.04934
 11 O     0.00000   -0.00308   -0.36953
 12 O    -0.00000    0.00983    0.34864
 13 Sn    0.00000   -0.49311    0.01511
 14 Sn    0.00000   -0.00906    0.12437
 15 O     0.03916    0.04431   -0.03421
 16 O    -0.03916    0.04431   -0.03421
 17 O     0.00000   -0.01276    1.03088
 18 O    -0.00000    0.01418   -0.08240
 19 Sn    0.00000   -0.00680   -0.14376
 20 Ir   -0.00000    0.09534   -3.97149
 21 O     0.17126   -0.06850    0.57556
 22 O    -0.17126   -0.06850    0.57556
 23 O     0.00000   -0.03611    0.13950
 24 O    -0.00000    0.00052    1.38121
 25 Sn    0.00000   -0.01569   -2.41054
 26 Sn    0.00000   -0.00181    1.38565
 27 O    -2.40602   -0.02182   -0.72326
 28 O     2.40602   -0.02182   -0.72326
 29 O     0.00000   -0.00229   -0.00423
 30 O     0.00000   -0.00221    0.41417
 31 Sn    0.00000   -0.01770    0.69934
 32 Sn    0.00000   -0.07005    0.11844
 33 O    -0.99580   -0.08803    0.04504
 34 O     0.99580   -0.08803    0.04504
 35 O     0.00000   -0.07380   -0.48932
 36 O     0.00000   -0.02795   -0.05069
 37 Sn   -0.00000    0.48783    0.00216
 38 Sn   -0.00000    0.07867    0.09561
 39 O     0.05374   -0.03372   -0.04560
 40 O    -0.05374   -0.03372   -0.04560
 41 O     0.00000   -0.02389   -0.12759
 42 O     0.00000   -0.00240   -0.06771
 43 Sn    0.00000    0.00699   -0.04548
 44 Sn    0.00000   -0.01976   -0.12451
 45 O     0.12644    0.08959    0.69099
 46 O    -0.12644    0.08959    0.69099
 47 O     0.00000   -0.00855    0.04236
 48 O     0.00000   -0.00260    1.42104
 49 Sn   -0.00000    0.01094   -2.41266
 50 Sn    0.00000   -0.00835    1.42447
 51 O    -2.40565    0.02278   -0.72227
 52 O     2.40565    0.02278   -0.72227
 53 O    -0.00000    0.00945    0.04795
 54 O    -0.00000    0.00549    0.36303
 55 Sn   -0.00000    0.02019    0.71947
 56 Sn   -0.00000    0.04090    0.13319
 57 O    -0.98356   -0.01655    0.07161
 58 O     0.98356   -0.01655    0.07161
 59 O    -0.00000    0.05127   -0.41035
 60 O    -0.00000    0.00612   -0.04312
 61 Sn   -0.00000    0.01194    0.09449
 62 Sn    0.00000   -0.07191    0.09288
 63 O     0.00506   -0.01039   -0.04329
 64 O    -0.00506   -0.01039   -0.04329
 65 O    -0.00000    0.01354   -0.15789
 66 O     0.00000   -0.00850   -0.06083
 67 Sn   -0.00000    0.00922    0.00853
 68 Sn   -0.00000    0.15477    0.34027
 69 O     0.04860   -0.03142    0.00365
 70 O    -0.04860   -0.03142    0.00365
 71 O    -0.00000    0.02097    0.05773
 72 N    -0.00000    2.39479    1.14020
 73 N     0.00000   -3.38443   -1.68771
 74 O    -0.00000    0.82485    0.71933

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.165710   26.063769    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.142498   25.616096    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.957712   25.105428    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:38:10  -2.30   +inf  -456.031666    3      1      
iter:   2  18:40:31  -3.15  -3.39  -456.044439    4      1      
iter:   3  18:42:50  -3.66  -3.41  -456.036673    4      1      
iter:   4  18:45:11  -3.75  -3.75  -456.032915    3      1      
iter:   5  18:47:33  -4.19  -3.88  -456.034837    3      1      
iter:   6  18:49:53  -4.44  -4.01  -456.035589    2      1      
iter:   7  18:52:16  -4.67  -4.08  -456.035436    2      1      
iter:   8  18:54:36  -5.17  -4.18  -456.033943    3      1      
iter:   9  18:56:55  -5.65  -4.39  -456.034028    2      1      
iter:  10  18:59:16  -5.91  -4.50  -456.034192    2      1      
iter:  11  19:01:35  -6.21  -4.82  -456.034331    2      1      
iter:  12  19:03:56  -6.66  -4.90  -456.034110    2      1      
iter:  13  19:06:17  -6.96  -4.93  -456.034228    2      1      
iter:  14  19:08:37  -7.25  -5.09  -456.034335    2      1      
iter:  15  19:10:57  -7.82  -5.30  -456.034335    2      1      

Converged after 15 iterations.

Dipole moment: (-61.885842, -62.051237, 0.038067) |e|*Ang

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

Kinetic:       +789.579008
Potential:     -748.843373
External:        +0.000000
XC:            -516.022868
Entropy (-ST):   -0.346627
Local:          +19.426211
--------------------------
Free energy:   -456.207648
Extrapolated:  -456.034335

Fermi level: -6.43507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.75563    0.21357
  0   319     -6.57429    0.17799
  0   320     -6.48170    0.13656
  0   321     -6.46892    0.12974

  1   318     -6.75566    0.42714
  1   319     -6.59694    0.37094
  1   320     -6.48406    0.27559
  1   321     -6.15638    0.02579



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41825
  1 Sn   -0.00000    0.00471   -2.44897
  2 Sn   -0.00000    0.01025    1.43083
  3 O    -2.38363   -0.00091   -0.70580
  4 O     2.38363   -0.00091   -0.70580
  5 O     0.00000   -0.00794    0.04001
  6 O     0.00000   -0.00348    0.36151
  7 Sn    0.00000   -0.00188    0.69425
  8 Sn   -0.00000    0.01658    0.16316
  9 O    -0.93874    0.08793    0.04938
 10 O     0.93874    0.08793    0.04938
 11 O     0.00000   -0.00313   -0.36949
 12 O    -0.00000    0.00971    0.34918
 13 Sn    0.00000   -0.49313    0.01458
 14 Sn    0.00000   -0.00879    0.12421
 15 O     0.03947    0.04431   -0.03410
 16 O    -0.03947    0.04431   -0.03410
 17 O     0.00000   -0.01270    1.03533
 18 O    -0.00000    0.01300   -0.08322
 19 Sn    0.00000   -0.00614   -0.13926
 20 Ir   -0.00000    0.09706   -3.96399
 21 O     0.16640   -0.07326    0.58781
 22 O    -0.16640   -0.07326    0.58781
 23 O     0.00000   -0.03675    0.13656
 24 O    -0.00000    0.00052    1.38127
 25 Sn    0.00000   -0.01568   -2.41063
 26 Sn    0.00000   -0.00181    1.38555
 27 O    -2.40599   -0.02183   -0.72322
 28 O     2.40599   -0.02183   -0.72322
 29 O     0.00000   -0.00229   -0.00418
 30 O     0.00000   -0.00222    0.41423
 31 Sn    0.00000   -0.01768    0.69931
 32 Sn    0.00000   -0.07004    0.11844
 33 O    -0.99583   -0.08809    0.04506
 34 O     0.99583   -0.08809    0.04506
 35 O     0.00000   -0.07379   -0.48933
 36 O     0.00000   -0.02797   -0.05083
 37 Sn   -0.00000    0.48827    0.00235
 38 Sn   -0.00000    0.07861    0.09582
 39 O     0.05387   -0.03384   -0.04566
 40 O    -0.05387   -0.03384   -0.04566
 41 O     0.00000   -0.02359   -0.12815
 42 O     0.00000   -0.00228   -0.06834
 43 Sn    0.00000    0.00639   -0.04241
 44 Sn    0.00000   -0.02188   -0.12256
 45 O     0.12656    0.09020    0.68969
 46 O    -0.12656    0.09020    0.68969
 47 O     0.00000   -0.00799    0.04129
 48 O     0.00000   -0.00260    1.42110
 49 Sn   -0.00000    0.01094   -2.41275
 50 Sn    0.00000   -0.00835    1.42437
 51 O    -2.40563    0.02278   -0.72224
 52 O     2.40563    0.02278   -0.72224
 53 O    -0.00000    0.00945    0.04800
 54 O    -0.00000    0.00551    0.36311
 55 Sn   -0.00000    0.02016    0.71945
 56 Sn   -0.00000    0.04087    0.13307
 57 O    -0.98355   -0.01652    0.07163
 58 O     0.98355   -0.01652    0.07163
 59 O    -0.00000    0.05132   -0.41030
 60 O    -0.00000    0.00617   -0.04296
 61 Sn   -0.00000    0.01147    0.09448
 62 Sn    0.00000   -0.07214    0.09274
 63 O     0.00514   -0.01024   -0.04332
 64 O    -0.00514   -0.01024   -0.04332
 65 O    -0.00000    0.01386   -0.15628
 66 O     0.00000   -0.00788   -0.06119
 67 Sn   -0.00000    0.00878    0.01039
 68 Sn   -0.00000    0.14672    0.33603
 69 O     0.04899   -0.03155    0.00331
 70 O    -0.04899   -0.03155    0.00331
 71 O    -0.00000    0.02154    0.05681
 72 N    -0.00000    2.17777    1.04400
 73 N     0.00000   -3.19832   -1.56605
 74 O    -0.00000    0.79187    0.73786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.175288   26.055852    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.140095   25.633545    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.968750   25.143875    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:15:43  -2.31   +inf  -456.044292    3      1      
iter:   2  19:18:03  -3.18  -3.46  -456.054545    4      1      
iter:   3  19:20:23  -3.68  -3.48  -456.048366    3      1      
iter:   4  19:22:44  -3.75  -3.82  -456.045969    3      1      
iter:   5  19:25:03  -4.23  -3.97  -456.047361    3      1      
iter:   6  19:27:23  -4.45  -4.05  -456.047684    3      1      
iter:   7  19:29:45  -4.70  -4.17  -456.047414    2      1      
iter:   8  19:32:06  -5.28  -4.32  -456.046449    3      1      
iter:   9  19:34:25  -5.70  -4.46  -456.046494    2      1      
iter:  10  19:36:47  -5.98  -4.56  -456.046651    2      1      
iter:  11  19:39:07  -6.30  -4.87  -456.046769    2      1      
iter:  12  19:41:27  -6.67  -4.93  -456.046649    2      1      
iter:  13  19:43:47  -7.04  -4.97  -456.046725    2      1      
iter:  14  19:46:08  -7.10  -5.08  -456.046752    2      1      
iter:  15  19:48:27  -7.56  -5.32  -456.046773    2      1      

Converged after 15 iterations.

Dipole moment: (-61.885970, -62.052846, 0.033756) |e|*Ang

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

Kinetic:       +789.368696
Potential:     -748.689296
External:        +0.000000
XC:            -515.976665
Entropy (-ST):   -0.346188
Local:          +19.423586
--------------------------
Free energy:   -456.219867
Extrapolated:  -456.046773

Fermi level: -6.43861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.75917    0.21357
  0   319     -6.57821    0.17812
  0   320     -6.48535    0.13662
  0   321     -6.47218    0.12959

  1   318     -6.75920    0.42714
  1   319     -6.60088    0.37118
  1   320     -6.48770    0.27570
  1   321     -6.15837    0.02542



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41813
  1 Sn   -0.00000    0.00471   -2.44903
  2 Sn   -0.00000    0.01025    1.43079
  3 O    -2.38348   -0.00091   -0.70573
  4 O     2.38348   -0.00091   -0.70573
  5 O     0.00000   -0.00794    0.04004
  6 O     0.00000   -0.00349    0.36156
  7 Sn    0.00000   -0.00188    0.69417
  8 Sn   -0.00000    0.01660    0.16306
  9 O    -0.93878    0.08796    0.04939
 10 O     0.93878    0.08796    0.04939
 11 O     0.00000   -0.00316   -0.36944
 12 O    -0.00000    0.00959    0.34970
 13 Sn    0.00000   -0.49303    0.01420
 14 Sn    0.00000   -0.00857    0.12383
 15 O     0.03982    0.04430   -0.03405
 16 O    -0.03982    0.04430   -0.03405
 17 O     0.00000   -0.01262    1.03902
 18 O    -0.00000    0.01193   -0.08447
 19 Sn    0.00000   -0.00593   -0.13365
 20 Ir   -0.00000    0.09762   -3.95253
 21 O     0.16120   -0.07838    0.60081
 22 O    -0.16120   -0.07838    0.60081
 23 O     0.00000   -0.03791    0.13439
 24 O    -0.00000    0.00052    1.38116
 25 Sn    0.00000   -0.01568   -2.41069
 26 Sn    0.00000   -0.00181    1.38550
 27 O    -2.40584   -0.02183   -0.72315
 28 O     2.40584   -0.02183   -0.72315
 29 O     0.00000   -0.00229   -0.00415
 30 O     0.00000   -0.00222    0.41427
 31 Sn    0.00000   -0.01767    0.69927
 32 Sn    0.00000   -0.07004    0.11845
 33 O    -0.99585   -0.08815    0.04506
 34 O     0.99585   -0.08815    0.04506
 35 O     0.00000   -0.07379   -0.48933
 36 O     0.00000   -0.02798   -0.05099
 37 Sn   -0.00000    0.48868    0.00239
 38 Sn   -0.00000    0.07858    0.09592
 39 O     0.05404   -0.03393   -0.04578
 40 O    -0.05404   -0.03393   -0.04578
 41 O     0.00000   -0.02324   -0.12881
 42 O     0.00000   -0.00217   -0.06925
 43 Sn    0.00000    0.00582   -0.03871
 44 Sn    0.00000   -0.02394   -0.11955
 45 O     0.12665    0.09067    0.68903
 46 O    -0.12665    0.09067    0.68903
 47 O     0.00000   -0.00752    0.04065
 48 O     0.00000   -0.00261    1.42099
 49 Sn   -0.00000    0.01094   -2.41280
 50 Sn    0.00000   -0.00835    1.42432
 51 O    -2.40548    0.02278   -0.72216
 52 O     2.40548    0.02278   -0.72216
 53 O    -0.00000    0.00946    0.04804
 54 O    -0.00000    0.00552    0.36316
 55 Sn   -0.00000    0.02014    0.71941
 56 Sn   -0.00000    0.04084    0.13297
 57 O    -0.98354   -0.01650    0.07161
 58 O     0.98354   -0.01650    0.07161
 59 O    -0.00000    0.05135   -0.41025
 60 O    -0.00000    0.00622   -0.04290
 61 Sn   -0.00000    0.01102    0.09452
 62 Sn    0.00000   -0.07234    0.09249
 63 O     0.00524   -0.01012   -0.04333
 64 O    -0.00524   -0.01012   -0.04333
 65 O    -0.00000    0.01416   -0.15462
 66 O     0.00000   -0.00732   -0.06157
 67 Sn   -0.00000    0.00881    0.01243
 68 Sn   -0.00000    0.13928    0.33110
 69 O     0.04884   -0.03085    0.00337
 70 O    -0.04884   -0.03085    0.00337
 71 O    -0.00000    0.02263    0.05618
 72 N    -0.00000    2.15818    0.91892
 73 N     0.00000   -3.06827   -1.43263
 74 O    -0.00000    0.78653    0.63749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.186127   26.045879    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.136442   25.653059    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.979848   25.182305    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:53:12  -2.25   +inf  -456.059475    3      1      
iter:   2  19:55:31  -3.08  -3.25  -456.076918    4      1      
iter:   3  19:57:53  -3.57  -3.29  -456.064486    4      1      
iter:   4  20:00:14  -3.65  -3.63  -456.057896    4      1      
iter:   5  20:02:34  -4.09  -3.73  -456.060301    3      1      
iter:   6  20:04:54  -4.40  -3.97  -456.061697    2      1      
iter:   7  20:07:15  -4.61  -3.99  -456.061586    3      1      
iter:   8  20:09:35  -4.95  -4.08  -456.059742    3      1      
iter:   9  20:11:55  -5.48  -4.31  -456.059806    2      1      
iter:  10  20:14:16  -5.76  -4.41  -456.060109    2      1      
iter:  11  20:16:35  -6.16  -4.81  -456.060148    2      1      
iter:  12  20:18:56  -6.54  -4.85  -456.059964    3      1      
iter:  13  20:21:16  -6.85  -4.91  -456.060264    2      1      
iter:  14  20:23:36  -7.08  -4.92  -456.060160    2      1      
iter:  15  20:25:55  -7.47  -5.15  -456.060199    2      1      

Converged after 15 iterations.

Dipole moment: (-61.886080, -62.022565, 0.030886) |e|*Ang

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

Kinetic:       +788.950142
Potential:     -748.378338
External:        +0.000000
XC:            -515.881870
Entropy (-ST):   -0.345552
Local:          +19.422644
--------------------------
Free energy:   -456.232975
Extrapolated:  -456.060199

Fermi level: -6.44097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76171    0.21358
  0   319     -6.58090    0.17824
  0   320     -6.48783    0.13668
  0   321     -6.47411    0.12936

  1   318     -6.76175    0.42717
  1   319     -6.60359    0.37140
  1   320     -6.49017    0.27581
  1   321     -6.15887    0.02498



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41880
  1 Sn   -0.00000    0.00471   -2.44881
  2 Sn   -0.00000    0.01025    1.43063
  3 O    -2.38392   -0.00091   -0.70622
  4 O     2.38392   -0.00091   -0.70622
  5 O     0.00000   -0.00794    0.03960
  6 O     0.00000   -0.00349    0.36139
  7 Sn    0.00000   -0.00187    0.69410
  8 Sn   -0.00000    0.01661    0.16285
  9 O    -0.93890    0.08798    0.04939
 10 O     0.93890    0.08798    0.04939
 11 O     0.00000   -0.00322   -0.36945
 12 O    -0.00000    0.00949    0.35026
 13 Sn    0.00000   -0.49281    0.01359
 14 Sn    0.00000   -0.00822    0.12408
 15 O     0.03995    0.04419   -0.03381
 16 O    -0.03995    0.04419   -0.03381
 17 O     0.00000   -0.01254    1.04495
 18 O    -0.00000    0.01082   -0.08464
 19 Sn    0.00000   -0.00404   -0.13193
 20 Ir   -0.00000    0.09936   -3.94969
 21 O     0.15834   -0.08145    0.60746
 22 O    -0.15834   -0.08145    0.60746
 23 O     0.00000   -0.03758    0.12971
 24 O    -0.00000    0.00052    1.38183
 25 Sn    0.00000   -0.01568   -2.41046
 26 Sn    0.00000   -0.00181    1.38535
 27 O    -2.40628   -0.02183   -0.72364
 28 O     2.40628   -0.02183   -0.72364
 29 O     0.00000   -0.00228   -0.00457
 30 O     0.00000   -0.00223    0.41411
 31 Sn    0.00000   -0.01765    0.69924
 32 Sn    0.00000   -0.07005    0.11823
 33 O    -0.99596   -0.08821    0.04503
 34 O     0.99596   -0.08821    0.04503
 35 O     0.00000   -0.07376   -0.48936
 36 O     0.00000   -0.02794   -0.05094
 37 Sn   -0.00000    0.48867    0.00296
 38 Sn   -0.00000    0.07831    0.09615
 39 O     0.05405   -0.03398   -0.04567
 40 O    -0.05405   -0.03398   -0.04567
 41 O     0.00000   -0.02294   -0.12871
 42 O     0.00000   -0.00188   -0.06907
 43 Sn    0.00000    0.00502   -0.03752
 44 Sn    0.00000   -0.02670   -0.12103
 45 O     0.12656    0.09134    0.68605
 46 O    -0.12656    0.09134    0.68605
 47 O     0.00000   -0.00654    0.03833
 48 O     0.00000   -0.00261    1.42166
 49 Sn   -0.00000    0.01094   -2.41258
 50 Sn    0.00000   -0.00835    1.42416
 51 O    -2.40593    0.02278   -0.72265
 52 O     2.40593    0.02278   -0.72265
 53 O    -0.00000    0.00946    0.04761
 54 O    -0.00000    0.00553    0.36301
 55 Sn   -0.00000    0.02010    0.71935
 56 Sn   -0.00000    0.04082    0.13267
 57 O    -0.98362   -0.01647    0.07160
 58 O     0.98362   -0.01647    0.07160
 59 O    -0.00000    0.05138   -0.41022
 60 O    -0.00000    0.00624   -0.04247
 61 Sn   -0.00000    0.01059    0.09405
 62 Sn    0.00000   -0.07244    0.09240
 63 O     0.00520   -0.00995   -0.04323
 64 O    -0.00520   -0.00995   -0.04323
 65 O    -0.00000    0.01428   -0.15303
 66 O     0.00000   -0.00692   -0.06153
 67 Sn   -0.00000    0.00742    0.01289
 68 Sn   -0.00000    0.13232    0.32415
 69 O     0.04988   -0.03181    0.00265
 70 O    -0.04988   -0.03181    0.00265
 71 O    -0.00000    0.02194    0.05485
 72 N    -0.00000    1.86522    0.80396
 73 N     0.00000   -2.71955   -1.31486
 74 O    -0.00000    0.79103    0.64665

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.196050   26.037666    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.135744   25.669588    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.988049   25.221455    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:30:38  -2.31   +inf  -456.071515    3      1      
iter:   2  20:33:00  -3.17  -3.44  -456.081209    4      1      
iter:   3  20:35:20  -3.65  -3.47  -456.074209    3      1      
iter:   4  20:37:39  -3.68  -3.80  -456.072668    2      1      
iter:   5  20:39:58  -4.28  -4.01  -456.073817    3      1      
iter:   6  20:42:18  -4.44  -4.03  -456.073423    3      1      
iter:   7  20:44:38  -4.72  -4.24  -456.073322    2      1      
iter:   8  20:46:59  -5.33  -4.41  -456.072927    2      1      
iter:   9  20:49:21  -5.70  -4.54  -456.072894    2      1      
iter:  10  20:51:41  -5.99  -4.62  -456.072854    3      1      
iter:  11  20:54:01  -6.34  -4.81  -456.073063    2      1      
iter:  12  20:56:23  -6.57  -4.89  -456.072895    2      1      
iter:  13  20:58:43  -7.00  -4.96  -456.072959    2      1      
iter:  14  21:01:04  -7.19  -5.11  -456.072982    2      1      
iter:  15  21:03:26  -7.58  -5.22  -456.072993    2      1      

Converged after 15 iterations.

Dipole moment: (-61.886204, -62.030593, 0.026269) |e|*Ang

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

Kinetic:       +788.778507
Potential:     -748.253182
External:        +0.000000
XC:            -515.845785
Entropy (-ST):   -0.345234
Local:          +19.420084
--------------------------
Free energy:   -456.245610
Extrapolated:  -456.072993

Fermi level: -6.44485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76533    0.21356
  0   319     -6.58520    0.17839
  0   320     -6.49185    0.13675
  0   321     -6.47775    0.12922

  1   318     -6.76536    0.42712
  1   319     -6.60790    0.37167
  1   320     -6.49418    0.27595
  1   321     -6.16128    0.02463



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41819
  1 Sn   -0.00000    0.00470   -2.44922
  2 Sn   -0.00000    0.01025    1.43040
  3 O    -2.38346   -0.00091   -0.70564
  4 O     2.38346   -0.00091   -0.70564
  5 O     0.00000   -0.00795    0.04021
  6 O     0.00000   -0.00349    0.36172
  7 Sn    0.00000   -0.00186    0.69401
  8 Sn   -0.00000    0.01663    0.16284
  9 O    -0.93886    0.08799    0.04945
 10 O     0.93886    0.08799    0.04945
 11 O     0.00000   -0.00325   -0.36934
 12 O    -0.00000    0.00942    0.35051
 13 Sn    0.00000   -0.49286    0.01308
 14 Sn    0.00000   -0.00799    0.12350
 15 O     0.04030    0.04409   -0.03386
 16 O    -0.04030    0.04409   -0.03386
 17 O     0.00000   -0.01273    1.04714
 18 O    -0.00000    0.00983   -0.08643
 19 Sn    0.00000   -0.00299   -0.12690
 20 Ir   -0.00000    0.10272   -3.93960
 21 O     0.15456   -0.08552    0.61834
 22 O    -0.15456   -0.08552    0.61834
 23 O     0.00000   -0.03888    0.12842
 24 O    -0.00000    0.00052    1.38122
 25 Sn    0.00000   -0.01568   -2.41087
 26 Sn    0.00000   -0.00181    1.38514
 27 O    -2.40582   -0.02183   -0.72307
 28 O     2.40582   -0.02183   -0.72307
 29 O     0.00000   -0.00228   -0.00399
 30 O     0.00000   -0.00223    0.41442
 31 Sn    0.00000   -0.01764    0.69920
 32 Sn    0.00000   -0.07005    0.11837
 33 O    -0.99591   -0.08824    0.04510
 34 O     0.99591   -0.08824    0.04510
 35 O     0.00000   -0.07373   -0.48928
 36 O     0.00000   -0.02794   -0.05111
 37 Sn   -0.00000    0.48913    0.00305
 38 Sn   -0.00000    0.07821    0.09599
 39 O     0.05431   -0.03400   -0.04581
 40 O    -0.05431   -0.03400   -0.04581
 41 O     0.00000   -0.02253   -0.12946
 42 O     0.00000   -0.00168   -0.07021
 43 Sn    0.00000    0.00427   -0.03289
 44 Sn    0.00000   -0.02946   -0.11654
 45 O     0.12638    0.09173    0.68605
 46 O    -0.12638    0.09173    0.68605
 47 O     0.00000   -0.00576    0.03857
 48 O     0.00000   -0.00261    1.42106
 49 Sn   -0.00000    0.01094   -2.41297
 50 Sn    0.00000   -0.00835    1.42394
 51 O    -2.40547    0.02279   -0.72208
 52 O     2.40547    0.02279   -0.72208
 53 O    -0.00000    0.00946    0.04820
 54 O    -0.00000    0.00554    0.36334
 55 Sn   -0.00000    0.02008    0.71931
 56 Sn   -0.00000    0.04079    0.13271
 57 O    -0.98355   -0.01645    0.07165
 58 O     0.98355   -0.01645    0.07165
 59 O    -0.00000    0.05139   -0.41012
 60 O    -0.00000    0.00626   -0.04242
 61 Sn   -0.00000    0.01017    0.09397
 62 Sn    0.00000   -0.07260    0.09191
 63 O     0.00533   -0.00981   -0.04329
 64 O    -0.00533   -0.00981   -0.04329
 65 O    -0.00000    0.01440   -0.15163
 66 O     0.00000   -0.00649   -0.06209
 67 Sn   -0.00000    0.00689    0.01544
 68 Sn   -0.00000    0.12437    0.31292
 69 O     0.04973   -0.03128    0.00341
 70 O    -0.04973   -0.03128    0.00341
 71 O    -0.00000    0.02274    0.05579
 72 N    -0.00000    1.71410    0.74248
 73 N     0.00000   -2.55167   -1.15616
 74 O    -0.00000    0.69278    0.60178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.206083   26.028887    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.133912   25.687892    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.996133   25.260630    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:08:10  -2.28   +inf  -456.084490    3      1      
iter:   2  21:10:32  -3.12  -3.33  -456.096668    4      1      
iter:   3  21:12:52  -3.61  -3.38  -456.087389    4      1      
iter:   4  21:15:14  -3.62  -3.73  -456.083287    3      1      
iter:   5  21:17:34  -4.23  -3.87  -456.085463    3      1      
iter:   6  21:19:54  -4.41  -3.96  -456.085819    2      1      
iter:   7  21:22:14  -4.65  -4.06  -456.085551    2      1      
iter:   8  21:24:35  -5.13  -4.18  -456.084129    3      1      
iter:   9  21:26:56  -5.61  -4.38  -456.084231    2      1      
iter:  10  21:29:17  -5.92  -4.48  -456.084364    2      1      
iter:  11  21:31:37  -6.15  -4.77  -456.084541    2      1      
iter:  12  21:33:56  -6.69  -4.87  -456.084267    2      1      
iter:  13  21:36:16  -6.95  -4.87  -456.084391    2      1      
iter:  14  21:38:36  -7.18  -5.05  -456.084520    2      1      
iter:  15  21:40:56  -7.75  -5.29  -456.084532    2      1      

Converged after 15 iterations.

Dipole moment: (-61.886344, -62.012466, 0.022733) |e|*Ang

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

Kinetic:       +788.475164
Potential:     -748.026284
External:        +0.000000
XC:            -515.779326
Entropy (-ST):   -0.344711
Local:          +19.418269
--------------------------
Free energy:   -456.256887
Extrapolated:  -456.084532

Fermi level: -6.44782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76829    0.21356
  0   319     -6.58853    0.17851
  0   320     -6.49495    0.13682
  0   321     -6.48032    0.12901

  1   318     -6.76832    0.42712
  1   319     -6.61125    0.37189
  1   320     -6.49727    0.27608
  1   321     -6.16253    0.02424



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41859
  1 Sn   -0.00000    0.00471   -2.44926
  2 Sn   -0.00000    0.01025    1.43035
  3 O    -2.38363   -0.00091   -0.70565
  4 O     2.38363   -0.00091   -0.70565
  5 O     0.00000   -0.00795    0.04026
  6 O     0.00000   -0.00350    0.36181
  7 Sn    0.00000   -0.00184    0.69395
  8 Sn   -0.00000    0.01664    0.16275
  9 O    -0.93890    0.08801    0.04954
 10 O     0.93890    0.08801    0.04954
 11 O     0.00000   -0.00330   -0.36932
 12 O    -0.00000    0.00931    0.35096
 13 Sn    0.00000   -0.49248    0.01287
 14 Sn    0.00000   -0.00779    0.12379
 15 O     0.04046    0.04405   -0.03372
 16 O    -0.04046    0.04405   -0.03372
 17 O     0.00000   -0.01269    1.05174
 18 O    -0.00000    0.00886   -0.08660
 19 Sn    0.00000   -0.00165   -0.12415
 20 Ir   -0.00000    0.10295   -3.93305
 21 O     0.15168   -0.08928    0.62576
 22 O    -0.15168   -0.08928    0.62576
 23 O     0.00000   -0.03933    0.12464
 24 O    -0.00000    0.00052    1.38161
 25 Sn    0.00000   -0.01568   -2.41091
 26 Sn    0.00000   -0.00182    1.38508
 27 O    -2.40599   -0.02183   -0.72307
 28 O     2.40599   -0.02183   -0.72307
 29 O     0.00000   -0.00228   -0.00391
 30 O     0.00000   -0.00224    0.41451
 31 Sn    0.00000   -0.01763    0.69914
 32 Sn    0.00000   -0.07005    0.11827
 33 O    -0.99594   -0.08829    0.04516
 34 O     0.99594   -0.08829    0.04516
 35 O     0.00000   -0.07371   -0.48929
 36 O     0.00000   -0.02793   -0.05115
 37 Sn   -0.00000    0.48908    0.00329
 38 Sn   -0.00000    0.07808    0.09618
 39 O     0.05433   -0.03407   -0.04585
 40 O    -0.05433   -0.03407   -0.04585
 41 O     0.00000   -0.02210   -0.12961
 42 O     0.00000   -0.00139   -0.07041
 43 Sn    0.00000    0.00325   -0.03087
 44 Sn    0.00000   -0.03237   -0.11649
 45 O     0.12657    0.09255    0.68411
 46 O    -0.12657    0.09255    0.68411
 47 O     0.00000   -0.00488    0.03679
 48 O     0.00000   -0.00260    1.42144
 49 Sn   -0.00000    0.01093   -2.41301
 50 Sn    0.00000   -0.00834    1.42388
 51 O    -2.40564    0.02279   -0.72208
 52 O     2.40564    0.02279   -0.72208
 53 O    -0.00000    0.00945    0.04827
 54 O    -0.00000    0.00555    0.36344
 55 Sn   -0.00000    0.02006    0.71924
 56 Sn   -0.00000    0.04079    0.13252
 57 O    -0.98355   -0.01643    0.07172
 58 O     0.98355   -0.01643    0.07172
 59 O    -0.00000    0.05141   -0.41006
 60 O    -0.00000    0.00630   -0.04222
 61 Sn   -0.00000    0.00980    0.09389
 62 Sn    0.00000   -0.07268    0.09177
 63 O     0.00535   -0.00967   -0.04324
 64 O    -0.00535   -0.00967   -0.04324
 65 O    -0.00000    0.01453   -0.15002
 66 O     0.00000   -0.00614   -0.06194
 67 Sn   -0.00000    0.00626    0.01616
 68 Sn   -0.00000    0.11837    0.30360
 69 O     0.05002   -0.03106    0.00333
 70 O    -0.05002   -0.03106    0.00333
 71 O    -0.00000    0.02290    0.05481
 72 N    -0.00000    1.37054    0.66478
 73 N     0.00000   -2.12632   -1.07249
 74 O    -0.00000    0.61509    0.55499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.215399   26.022348    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.135396   25.703309    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -1.001198   25.300308    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:45:40  -2.32   +inf  -456.092249    4      1      
iter:   2  21:48:01  -3.18  -3.59  -456.095334    3      1      
iter:   3  21:50:22  -3.61  -3.65  -456.089941    3      1      
iter:   4  21:52:44  -3.71  -3.62  -456.091900    3      1      
iter:   5  21:55:07  -4.41  -4.01  -456.091081    2      1      
iter:   6  21:57:30  -4.49  -4.15  -456.090876    3      1      
iter:   7  21:59:49  -4.71  -4.27  -456.091150    3      1      
iter:   8  22:02:10  -5.39  -4.51  -456.091364    2      1      
iter:   9  22:04:31  -5.71  -4.47  -456.091119    2      1      
iter:  10  22:06:52  -6.16  -4.62  -456.091200    2      1      
iter:  11  22:09:14  -6.30  -4.69  -456.091164    3      1      
iter:  12  22:11:35  -6.28  -4.80  -456.091155    2      1      
iter:  13  22:13:55  -6.99  -4.87  -456.091042    2      1      
iter:  14  22:16:16  -7.34  -4.93  -456.091206    2      1      
iter:  15  22:18:37  -7.34  -5.04  -456.091133    2      1      
iter:  16  22:20:57  -7.83  -5.32  -456.091139    2      1      

Converged after 16 iterations.

Dipole moment: (-61.886460, -62.048598, 0.018774) |e|*Ang

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

Kinetic:       +788.449056
Potential:     -748.008401
External:        +0.000000
XC:            -515.779100
Entropy (-ST):   -0.344325
Local:          +19.419468
--------------------------
Free energy:   -456.263302
Extrapolated:  -456.091139

Fermi level: -6.45125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.77153    0.21354
  0   319     -6.59233    0.17864
  0   320     -6.49852    0.13689
  0   321     -6.48339    0.12882

  1   318     -6.77155    0.42709
  1   319     -6.61507    0.37213
  1   320     -6.50082    0.27621
  1   321     -6.16444    0.02389



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41786
  1 Sn   -0.00000    0.00470   -2.44953
  2 Sn   -0.00000    0.01025    1.42943
  3 O    -2.38356   -0.00091   -0.70583
  4 O     2.38356   -0.00091   -0.70583
  5 O     0.00000   -0.00796    0.04034
  6 O     0.00000   -0.00350    0.36188
  7 Sn    0.00000   -0.00183    0.69379
  8 Sn   -0.00000    0.01666    0.16266
  9 O    -0.93892    0.08800    0.04945
 10 O     0.93892    0.08800    0.04945
 11 O     0.00000   -0.00334   -0.36925
 12 O    -0.00000    0.00925    0.35125
 13 Sn    0.00000   -0.49230    0.01221
 14 Sn    0.00000   -0.00752    0.12337
 15 O     0.04063    0.04384   -0.03369
 16 O    -0.04063    0.04384   -0.03369
 17 O     0.00000   -0.01317    1.05476
 18 O    -0.00000    0.00795   -0.08800
 19 Sn    0.00000    0.00014   -0.12014
 20 Ir   -0.00000    0.10661   -3.92510
 21 O     0.14956   -0.09194    0.63297
 22 O    -0.14956   -0.09194    0.63297
 23 O     0.00000   -0.04006    0.12338
 24 O    -0.00000    0.00052    1.38089
 25 Sn    0.00000   -0.01568   -2.41117
 26 Sn    0.00000   -0.00181    1.38416
 27 O    -2.40592   -0.02183   -0.72326
 28 O     2.40592   -0.02183   -0.72326
 29 O     0.00000   -0.00227   -0.00383
 30 O     0.00000   -0.00224    0.41458
 31 Sn    0.00000   -0.01763    0.69904
 32 Sn    0.00000   -0.07009    0.11825
 33 O    -0.99595   -0.08830    0.04505
 34 O     0.99595   -0.08830    0.04505
 35 O     0.00000   -0.07366   -0.48922
 36 O     0.00000   -0.02787   -0.05116
 37 Sn   -0.00000    0.48911    0.00361
 38 Sn   -0.00000    0.07782    0.09598
 39 O     0.05449   -0.03404   -0.04588
 40 O    -0.05449   -0.03404   -0.04588
 41 O     0.00000   -0.02169   -0.12988
 42 O     0.00000   -0.00103   -0.07093
 43 Sn    0.00000    0.00263   -0.02698
 44 Sn    0.00000   -0.03535   -0.11294
 45 O     0.12616    0.09285    0.68361
 46 O    -0.12616    0.09285    0.68361
 47 O     0.00000   -0.00390    0.03695
 48 O     0.00000   -0.00262    1.42073
 49 Sn   -0.00000    0.01094   -2.41328
 50 Sn    0.00000   -0.00835    1.42295
 51 O    -2.40558    0.02279   -0.72227
 52 O     2.40558    0.02279   -0.72227
 53 O    -0.00000    0.00946    0.04836
 54 O    -0.00000    0.00555    0.36352
 55 Sn   -0.00000    0.02004    0.71907
 56 Sn   -0.00000    0.04080    0.13245
 57 O    -0.98355   -0.01640    0.07163
 58 O     0.98355   -0.01640    0.07163
 59 O    -0.00000    0.05140   -0.40997
 60 O    -0.00000    0.00628   -0.04191
 61 Sn   -0.00000    0.00949    0.09326
 62 Sn    0.00000   -0.07271    0.09126
 63 O     0.00537   -0.00951   -0.04322
 64 O    -0.00537   -0.00951   -0.04322
 65 O    -0.00000    0.01439   -0.14891
 66 O     0.00000   -0.00596   -0.06230
 67 Sn   -0.00000    0.00490    0.01870
 68 Sn   -0.00000    0.11196    0.29405
 69 O     0.05036   -0.03133    0.00442
 70 O    -0.05036   -0.03133    0.00442
 71 O    -0.00000    0.02295    0.05642
 72 N    -0.00000    1.31034    0.54033
 73 N     0.00000   -1.92298   -0.99637
 74 O    -0.00000    0.52876    0.48425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.225816   26.014561    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.136726   25.719184    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -1.005949   25.340024    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:42  -2.30   +inf  -456.100780    3      1      
iter:   2  22:28:02  -3.15  -3.44  -456.108037    4      1      
iter:   3  22:30:21  -3.63  -3.49  -456.100997    3      1      
iter:   4  22:32:42  -3.64  -3.72  -456.099468    3      1      
iter:   5  22:35:03  -4.34  -4.02  -456.100276    3      1      
iter:   6  22:37:23  -4.45  -4.06  -456.100233    3      1      
iter:   7  22:39:45  -4.70  -4.18  -456.099889    2      1      
iter:   8  22:42:06  -5.27  -4.42  -456.099536    2      1      
iter:   9  22:44:26  -5.72  -4.53  -456.099510    2      1      
iter:  10  22:46:47  -6.03  -4.58  -456.099480    3      1      
iter:  11  22:49:08  -6.30  -4.81  -456.099779    2      1      
iter:  12  22:51:27  -6.67  -4.81  -456.099678    2      1      
iter:  13  22:53:49  -7.04  -5.04  -456.099656    2      1      
iter:  14  22:56:09  -7.38  -5.15  -456.099621    2      1      
iter:  15  22:58:28  -7.57  -5.26  -456.099587    2      1      

Converged after 15 iterations.

Dipole moment: (-61.886565, -62.078187, 0.014929) |e|*Ang

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

Kinetic:       +788.230440
Potential:     -747.840983
External:        +0.000000
XC:            -515.735387
Entropy (-ST):   -0.343933
Local:          +19.418308
--------------------------
Free energy:   -456.271553
Extrapolated:  -456.099587

Fermi level: -6.45451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.77463    0.21353
  0   319     -6.59600    0.17878
  0   320     -6.50193    0.13697
  0   321     -6.48624    0.12859

  1   318     -6.77466    0.42706
  1   319     -6.61875    0.37238
  1   320     -6.50423    0.27635
  1   321     -6.16611    0.02353



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41822
  1 Sn   -0.00000    0.00471   -2.44956
  2 Sn   -0.00000    0.01026    1.42970
  3 O    -2.38362   -0.00092   -0.70568
  4 O     2.38362   -0.00092   -0.70568
  5 O     0.00000   -0.00796    0.04041
  6 O     0.00000   -0.00350    0.36200
  7 Sn    0.00000   -0.00182    0.69366
  8 Sn   -0.00000    0.01668    0.16257
  9 O    -0.93893    0.08802    0.04954
 10 O     0.93893    0.08802    0.04954
 11 O     0.00000   -0.00336   -0.36917
 12 O    -0.00000    0.00917    0.35153
 13 Sn    0.00000   -0.49201    0.01203
 14 Sn    0.00000   -0.00734    0.12321
 15 O     0.04083    0.04373   -0.03365
 16 O    -0.04083    0.04373   -0.03365
 17 O     0.00000   -0.01317    1.05751
 18 O    -0.00000    0.00719   -0.08884
 19 Sn    0.00000    0.00109   -0.11761
 20 Ir   -0.00000    0.10745   -3.91694
 21 O     0.14686   -0.09579    0.63947
 22 O    -0.14686   -0.09579    0.63947
 23 O     0.00000   -0.04080    0.11977
 24 O    -0.00000    0.00052    1.38126
 25 Sn    0.00000   -0.01568   -2.41119
 26 Sn    0.00000   -0.00182    1.38443
 27 O    -2.40598   -0.02183   -0.72311
 28 O     2.40598   -0.02183   -0.72311
 29 O     0.00000   -0.00227   -0.00376
 30 O     0.00000   -0.00225    0.41469
 31 Sn    0.00000   -0.01762    0.69894
 32 Sn    0.00000   -0.07008    0.11812
 33 O    -0.99594   -0.08834    0.04515
 34 O     0.99594   -0.08834    0.04515
 35 O     0.00000   -0.07365   -0.48918
 36 O     0.00000   -0.02786   -0.05120
 37 Sn   -0.00000    0.48923    0.00374
 38 Sn   -0.00000    0.07769    0.09591
 39 O     0.05463   -0.03403   -0.04594
 40 O    -0.05463   -0.03403   -0.04594
 41 O     0.00000   -0.02128   -0.13010
 42 O     0.00000   -0.00083   -0.07153
 43 Sn    0.00000    0.00167   -0.02511
 44 Sn    0.00000   -0.03806   -0.11292
 45 O     0.12610    0.09347    0.68205
 46 O    -0.12610    0.09347    0.68205
 47 O     0.00000   -0.00300    0.03525
 48 O     0.00000   -0.00262    1.42110
 49 Sn   -0.00000    0.01094   -2.41329
 50 Sn    0.00000   -0.00835    1.42322
 51 O    -2.40564    0.02279   -0.72212
 52 O     2.40564    0.02279   -0.72212
 53 O    -0.00000    0.00946    0.04844
 54 O    -0.00000    0.00556    0.36365
 55 Sn   -0.00000    0.02003    0.71901
 56 Sn   -0.00000    0.04077    0.13223
 57 O    -0.98353   -0.01639    0.07173
 58 O     0.98353   -0.01639    0.07173
 59 O    -0.00000    0.05141   -0.40990
 60 O    -0.00000    0.00629   -0.04183
 61 Sn   -0.00000    0.00911    0.09327
 62 Sn    0.00000   -0.07277    0.09096
 63 O     0.00546   -0.00938   -0.04318
 64 O    -0.00546   -0.00938   -0.04318
 65 O    -0.00000    0.01447   -0.14724
 66 O     0.00000   -0.00563   -0.06212
 67 Sn   -0.00000    0.00472    0.01868
 68 Sn   -0.00000    0.10718    0.28391
 69 O     0.05009   -0.03035    0.00431
 70 O    -0.05009   -0.03035    0.00431
 71 O    -0.00000    0.02316    0.05552
 72 N    -0.00000    1.16399    0.41016
 73 N     0.00000   -1.58051   -0.78557
 74 O    -0.00000    0.49109    0.39920

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.236994   26.006242    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.139046   25.735575    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -1.009868   25.379832    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:14  -2.30   +inf  -456.108682    3      1      
iter:   2  23:05:35  -3.14  -3.41  -456.116291    4      1      
iter:   3  23:07:54  -3.63  -3.46  -456.109019    4      1      
iter:   4  23:10:16  -3.63  -3.72  -456.106675    3      1      
iter:   5  23:12:36  -4.31  -3.99  -456.107833    3      1      
iter:   6  23:14:55  -4.43  -4.03  -456.107896    2      1      
iter:   7  23:17:16  -4.67  -4.15  -456.107438    2      1      
iter:   8  23:19:38  -5.19  -4.35  -456.106764    2      1      
iter:   9  23:21:58  -5.68  -4.44  -456.106842    2      1      
iter:  10  23:24:18  -5.98  -4.52  -456.106948    2      1      
iter:  11  23:26:38  -6.20  -4.81  -456.107188    2      1      
iter:  12  23:28:59  -6.66  -4.84  -456.106929    2      1      
iter:  13  23:31:20  -7.07  -4.91  -456.106952    2      1      
iter:  14  23:33:41  -7.01  -4.98  -456.107103    2      1      
iter:  15  23:36:00  -7.38  -5.11  -456.107129    2      1      
iter:  16  23:38:20  -7.39  -5.22  -456.107045    2      1      
iter:  17  23:40:41  -7.93  -5.57  -456.107068    2      1      

Converged after 17 iterations.

Dipole moment: (-61.886683, -62.123021, 0.012089) |e|*Ang

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

Kinetic:       +787.944051
Potential:     -747.624625
External:        +0.000000
XC:            -515.671860
Entropy (-ST):   -0.343428
Local:          +19.417080
--------------------------
Free energy:   -456.278781
Extrapolated:  -456.107068

Fermi level: -6.45672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.77699    0.21354
  0   319     -6.59847    0.17888
  0   320     -6.50422    0.13702
  0   321     -6.48823    0.12847

  1   318     -6.77702    0.42709
  1   319     -6.62124    0.37255
  1   320     -6.50651    0.27643
  1   321     -6.16683    0.02320



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41856
  1 Sn   -0.00000    0.00471   -2.44953
  2 Sn   -0.00000    0.01026    1.42991
  3 O    -2.38354   -0.00092   -0.70557
  4 O     2.38354   -0.00092   -0.70557
  5 O     0.00000   -0.00796    0.04043
  6 O     0.00000   -0.00351    0.36209
  7 Sn    0.00000   -0.00181    0.69359
  8 Sn   -0.00000    0.01669    0.16251
  9 O    -0.93897    0.08803    0.04963
 10 O     0.93897    0.08803    0.04963
 11 O     0.00000   -0.00340   -0.36904
 12 O    -0.00000    0.00908    0.35197
 13 Sn    0.00000   -0.49148    0.01190
 14 Sn    0.00000   -0.00719    0.12306
 15 O     0.04102    0.04363   -0.03354
 16 O    -0.04102    0.04363   -0.03354
 17 O     0.00000   -0.01308    1.06093
 18 O    -0.00000    0.00645   -0.08985
 19 Sn    0.00000    0.00201   -0.11406
 20 Ir   -0.00000    0.10661   -3.90639
 21 O     0.14384   -0.09913    0.64660
 22 O    -0.14384   -0.09913    0.64660
 23 O     0.00000   -0.04172    0.11715
 24 O    -0.00000    0.00052    1.38160
 25 Sn    0.00000   -0.01568   -2.41117
 26 Sn    0.00000   -0.00182    1.38465
 27 O    -2.40591   -0.02183   -0.72299
 28 O     2.40591   -0.02183   -0.72299
 29 O     0.00000   -0.00227   -0.00373
 30 O     0.00000   -0.00225    0.41478
 31 Sn    0.00000   -0.01762    0.69891
 32 Sn    0.00000   -0.07012    0.11803
 33 O    -0.99598   -0.08837    0.04524
 34 O     0.99598   -0.08837    0.04524
 35 O     0.00000   -0.07362   -0.48909
 36 O     0.00000   -0.02784   -0.05114
 37 Sn   -0.00000    0.48905    0.00384
 38 Sn   -0.00000    0.07751    0.09588
 39 O     0.05471   -0.03401   -0.04595
 40 O    -0.05471   -0.03401   -0.04595
 41 O     0.00000   -0.02082   -0.13027
 42 O     0.00000   -0.00051   -0.07184
 43 Sn    0.00000    0.00067   -0.02269
 44 Sn    0.00000   -0.04081   -0.11186
 45 O     0.12606    0.09382    0.68084
 46 O    -0.12606    0.09382    0.68084
 47 O     0.00000   -0.00208    0.03425
 48 O     0.00000   -0.00261    1.42143
 49 Sn   -0.00000    0.01094   -2.41327
 50 Sn    0.00000   -0.00835    1.42344
 51 O    -2.40557    0.02279   -0.72200
 52 O     2.40557    0.02279   -0.72200
 53 O    -0.00000    0.00946    0.04845
 54 O    -0.00000    0.00557    0.36375
 55 Sn   -0.00000    0.02002    0.71892
 56 Sn   -0.00000    0.04078    0.13207
 57 O    -0.98354   -0.01637    0.07180
 58 O     0.98354   -0.01637    0.07180
 59 O    -0.00000    0.05142   -0.40977
 60 O    -0.00000    0.00629   -0.04160
 61 Sn   -0.00000    0.00880    0.09296
 62 Sn    0.00000   -0.07274    0.09062
 63 O     0.00545   -0.00928   -0.04309
 64 O    -0.00545   -0.00928   -0.04309
 65 O    -0.00000    0.01447   -0.14574
 66 O     0.00000   -0.00548   -0.06187
 67 Sn   -0.00000    0.00457    0.01928
 68 Sn   -0.00000    0.10310    0.27292
 69 O     0.04981   -0.02922    0.00492
 70 O    -0.04981   -0.02922    0.00492
 71 O    -0.00000    0.02363    0.05501
 72 N    -0.00000    0.87291    0.40522
 73 N     0.00000   -1.31167   -0.70703
 74 O    -0.00000    0.44438    0.42365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.247200   26.000021    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.143366   25.749613    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -1.011242   25.419808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:45:26  -2.34   +inf  -456.116633    4      1      
iter:   2  23:47:47  -3.22  -3.60  -456.117969    3      1      
iter:   3  23:50:08  -3.56  -3.67  -456.111446    3      1      
iter:   4  23:52:27  -3.76  -3.58  -456.114288    3      1      
iter:   5  23:54:49  -4.48  -4.00  -456.113400    2      1      
iter:   6  23:57:11  -4.57  -4.14  -456.113291    3      1      
iter:   7  23:59:32  -4.73  -4.27  -456.113501    3      1      
iter:   8  00:01:54  -5.33  -4.51  -456.113466    2      1      
iter:   9  00:04:16  -5.90  -4.59  -456.113333    2      1      
iter:  10  00:06:37  -6.23  -4.61  -456.113725    2      1      
iter:  11  00:08:57  -6.33  -4.61  -456.113398    3      1      
iter:  12  00:11:17  -6.57  -4.86  -456.113426    2      1      
iter:  13  00:13:38  -6.90  -4.95  -456.113400    2      1      
iter:  14  00:15:57  -7.32  -5.15  -456.113402    2      1      
iter:  15  00:18:18  -7.59  -5.25  -456.113408    2      1      

Converged after 15 iterations.

Dipole moment: (-61.886794, -62.186801, 0.009562) |e|*Ang

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

Kinetic:       +787.941961
Potential:     -747.630774
External:        +0.000000
XC:            -515.670170
Entropy (-ST):   -0.343065
Local:          +19.417107
--------------------------
Free energy:   -456.284941
Extrapolated:  -456.113408

Fermi level: -6.45908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.77907    0.21352
  0   319     -6.60120    0.17901
  0   320     -6.50672    0.13709
  0   321     -6.49015    0.12824

  1   318     -6.77910    0.42704
  1   319     -6.62398    0.37278
  1   320     -6.50900    0.27656
  1   321     -6.16774    0.02289



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41803
  1 Sn   -0.00000    0.00470   -2.44978
  2 Sn   -0.00000    0.01026    1.42896
  3 O    -2.38368   -0.00092   -0.70576
  4 O     2.38368   -0.00092   -0.70576
  5 O     0.00000   -0.00796    0.04064
  6 O     0.00000   -0.00351    0.36220
  7 Sn    0.00000   -0.00178    0.69348
  8 Sn   -0.00000    0.01669    0.16247
  9 O    -0.93899    0.08803    0.04962
 10 O     0.93899    0.08803    0.04962
 11 O     0.00000   -0.00343   -0.36899
 12 O    -0.00000    0.00904    0.35222
 13 Sn    0.00000   -0.49122    0.01150
 14 Sn    0.00000   -0.00700    0.12314
 15 O     0.04106    0.04347   -0.03343
 16 O    -0.04106    0.04347   -0.03343
 17 O     0.00000   -0.01363    1.06386
 18 O    -0.00000    0.00569   -0.09021
 19 Sn    0.00000    0.00419   -0.11196
 20 Ir   -0.00000    0.10969   -3.90184
 21 O     0.14328   -0.10083    0.65042
 22 O    -0.14328   -0.10083    0.65042
 23 O     0.00000   -0.04207    0.11581
 24 O    -0.00000    0.00052    1.38106
 25 Sn    0.00000   -0.01568   -2.41141
 26 Sn    0.00000   -0.00182    1.38370
 27 O    -2.40605   -0.02183   -0.72319
 28 O     2.40605   -0.02183   -0.72319
 29 O     0.00000   -0.00226   -0.00352
 30 O     0.00000   -0.00225    0.41491
 31 Sn    0.00000   -0.01762    0.69881
 32 Sn    0.00000   -0.07014    0.11797
 33 O    -0.99599   -0.08838    0.04519
 34 O     0.99599   -0.08838    0.04519
 35 O     0.00000   -0.07357   -0.48902
 36 O     0.00000   -0.02778   -0.05108
 37 Sn   -0.00000    0.48885    0.00420
 38 Sn   -0.00000    0.07728    0.09575
 39 O     0.05475   -0.03400   -0.04591
 40 O    -0.05475   -0.03400   -0.04591
 41 O     0.00000   -0.02044   -0.13023
 42 O     0.00000   -0.00016   -0.07205
 43 Sn    0.00000   -0.00008   -0.01987
 44 Sn    0.00000   -0.04398   -0.10976
 45 O     0.12585    0.09441    0.68002
 46 O    -0.12585    0.09441    0.68002
 47 O     0.00000   -0.00118    0.03410
 48 O     0.00000   -0.00262    1.42090
 49 Sn   -0.00000    0.01094   -2.41351
 50 Sn    0.00000   -0.00835    1.42248
 51 O    -2.40571    0.02279   -0.72220
 52 O     2.40571    0.02279   -0.72220
 53 O    -0.00000    0.00945    0.04867
 54 O    -0.00000    0.00557    0.36387
 55 Sn   -0.00000    0.02000    0.71879
 56 Sn   -0.00000    0.04080    0.13197
 57 O    -0.98354   -0.01635    0.07178
 58 O     0.98354   -0.01635    0.07178
 59 O    -0.00000    0.05140   -0.40968
 60 O    -0.00000    0.00627   -0.04129
 61 Sn   -0.00000    0.00860    0.09249
 62 Sn    0.00000   -0.07272    0.09025
 63 O     0.00545   -0.00914   -0.04300
 64 O    -0.00545   -0.00914   -0.04300
 65 O    -0.00000    0.01431   -0.14464
 66 O     0.00000   -0.00537   -0.06197
 67 Sn   -0.00000    0.00301    0.02121
 68 Sn   -0.00000    0.09835    0.26240
 69 O     0.05027   -0.02975    0.00591
 70 O    -0.05027   -0.02975    0.00591
 71 O    -0.00000    0.02328    0.05664
 72 N    -0.00000    0.78327    0.32119
 73 N     0.00000   -1.14238   -0.67365
 74 O    -0.00000    0.33280    0.32457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.258293   25.993229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.148423   25.763717    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -1.011427   25.459808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:02  -2.33   +inf  -456.122142    3      1      
iter:   2  00:25:22  -3.21  -3.62  -456.122803    3      1      
iter:   3  00:27:42  -3.51  -3.68  -456.115767    3      1      
iter:   4  00:30:02  -3.76  -3.58  -456.118816    3      1      
iter:   5  00:32:23  -4.47  -4.00  -456.118091    3      1      
iter:   6  00:34:44  -4.55  -4.13  -456.118184    3      1      
iter:   7  00:37:07  -4.71  -4.24  -456.118236    3      1      
iter:   8  00:39:29  -5.32  -4.49  -456.118104    2      1      
iter:   9  00:41:49  -5.83  -4.59  -456.117931    2      1      
iter:  10  00:44:10  -6.16  -4.60  -456.118389    2      1      
iter:  11  00:46:30  -6.30  -4.61  -456.117996    3      1      
iter:  12  00:48:49  -6.69  -4.89  -456.118077    2      1      
iter:  13  00:51:10  -6.79  -5.00  -456.118013    2      1      
iter:  14  00:53:30  -7.15  -5.09  -456.118040    2      1      
iter:  15  00:55:49  -7.40  -5.25  -456.118055    2      1      

Converged after 15 iterations.

Dipole moment: (-61.886905, -62.246476, 0.006494) |e|*Ang

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

Kinetic:       +787.849406
Potential:     -747.563273
External:        +0.000000
XC:            -515.651320
Entropy (-ST):   -0.342649
Local:          +19.418456
--------------------------
Free energy:   -456.289380
Extrapolated:  -456.118055

Fermi level: -6.46157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78153    0.21352
  0   319     -6.60398    0.17911
  0   320     -6.50931    0.13714
  0   321     -6.49237    0.12809

  1   318     -6.78155    0.42703
  1   319     -6.62678    0.37297
  1   320     -6.51157    0.27666
  1   321     -6.16886    0.02259



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41810
  1 Sn   -0.00000    0.00470   -2.44969
  2 Sn   -0.00000    0.01026    1.42926
  3 O    -2.38355   -0.00092   -0.70554
  4 O     2.38355   -0.00092   -0.70554
  5 O     0.00000   -0.00796    0.04072
  6 O     0.00000   -0.00351    0.36225
  7 Sn    0.00000   -0.00177    0.69345
  8 Sn   -0.00000    0.01669    0.16253
  9 O    -0.93900    0.08804    0.04963
 10 O     0.93900    0.08804    0.04963
 11 O     0.00000   -0.00345   -0.36902
 12 O    -0.00000    0.00900    0.35243
 13 Sn    0.00000   -0.49072    0.01159
 14 Sn    0.00000   -0.00694    0.12325
 15 O     0.04117    0.04338   -0.03336
 16 O    -0.04117    0.04338   -0.03336
 17 O     0.00000   -0.01387    1.06665
 18 O    -0.00000    0.00504   -0.09054
 19 Sn    0.00000    0.00542   -0.11000
 20 Ir   -0.00000    0.11034   -3.89415
 21 O     0.14161   -0.10352    0.65504
 22 O    -0.14161   -0.10352    0.65504
 23 O     0.00000   -0.04270    0.11346
 24 O    -0.00000    0.00052    1.38114
 25 Sn    0.00000   -0.01568   -2.41132
 26 Sn    0.00000   -0.00182    1.38400
 27 O    -2.40591   -0.02183   -0.72297
 28 O     2.40591   -0.02183   -0.72297
 29 O     0.00000   -0.00226   -0.00343
 30 O     0.00000   -0.00225    0.41495
 31 Sn    0.00000   -0.01762    0.69876
 32 Sn    0.00000   -0.07014    0.11794
 33 O    -0.99599   -0.08841    0.04520
 34 O     0.99599   -0.08841    0.04520
 35 O     0.00000   -0.07355   -0.48906
 36 O     0.00000   -0.02776   -0.05110
 37 Sn   -0.00000    0.48861    0.00428
 38 Sn   -0.00000    0.07715    0.09576
 39 O     0.05479   -0.03397   -0.04597
 40 O    -0.05479   -0.03397   -0.04597
 41 O     0.00000   -0.01997   -0.13028
 42 O     0.00000    0.00019   -0.07230
 43 Sn    0.00000   -0.00116   -0.01778
 44 Sn    0.00000   -0.04680   -0.10939
 45 O     0.12590    0.09488    0.67883
 46 O    -0.12590    0.09488    0.67883
 47 O     0.00000   -0.00044    0.03316
 48 O     0.00000   -0.00262    1.42097
 49 Sn   -0.00000    0.01093   -2.41341
 50 Sn    0.00000   -0.00835    1.42277
 51 O    -2.40558    0.02279   -0.72197
 52 O     2.40558    0.02279   -0.72197
 53 O    -0.00000    0.00945    0.04876
 54 O    -0.00000    0.00557    0.36392
 55 Sn   -0.00000    0.01998    0.71877
 56 Sn   -0.00000    0.04080    0.13186
 57 O    -0.98353   -0.01635    0.07180
 58 O     0.98353   -0.01635    0.07180
 59 O    -0.00000    0.05140   -0.40969
 60 O    -0.00000    0.00626   -0.04123
 61 Sn   -0.00000    0.00835    0.09240
 62 Sn    0.00000   -0.07265    0.09000
 63 O     0.00547   -0.00908   -0.04293
 64 O    -0.00547   -0.00908   -0.04293
 65 O    -0.00000    0.01426   -0.14310
 66 O     0.00000   -0.00526   -0.06164
 67 Sn   -0.00000    0.00270    0.02137
 68 Sn   -0.00000    0.09474    0.24944
 69 O     0.05016   -0.02891    0.00623
 70 O    -0.05016   -0.02891    0.00623
 71 O    -0.00000    0.02351    0.05649
 72 N    -0.00000    0.60391    0.25932
 73 N     0.00000   -0.90288   -0.52946
 74 O    -0.00000    0.27338    0.28257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.269326   25.986676    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.153947   25.778350    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -1.011192   25.499807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:00:33  -2.33   +inf  -456.124909    3      1      
iter:   2  01:02:54  -3.23  -3.57  -456.127187    3      1      
iter:   3  01:05:14  -3.64  -3.63  -456.120643    3      1      
iter:   4  01:07:36  -3.71  -3.59  -456.122263    3      1      
iter:   5  01:09:56  -4.45  -4.03  -456.121752    2      1      
iter:   6  01:12:17  -4.52  -4.15  -456.121950    3      1      
iter:   7  01:14:39  -4.70  -4.25  -456.121914    3      1      
iter:   8  01:16:59  -5.42  -4.49  -456.122053    2      1      
iter:   9  01:19:20  -5.73  -4.46  -456.121653    2      1      
iter:  10  01:21:42  -6.13  -4.61  -456.121817    2      1      
iter:  11  01:24:03  -6.29  -4.70  -456.121646    3      1      
iter:  12  01:26:24  -6.38  -4.82  -456.121753    2      1      
iter:  13  01:28:45  -7.04  -5.00  -456.121740    2      1      
iter:  14  01:31:05  -7.03  -5.06  -456.121736    2      1      
iter:  15  01:33:25  -7.67  -5.23  -456.121730    2      1      

Converged after 15 iterations.

Dipole moment: (-61.886988, -62.297696, 0.004702) |e|*Ang

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

Kinetic:       +787.708204
Potential:     -747.455874
External:        +0.000000
XC:            -515.622288
Entropy (-ST):   -0.342294
Local:          +19.419375
--------------------------
Free energy:   -456.292877
Extrapolated:  -456.121730

Fermi level: -6.46317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78301    0.21351
  0   319     -6.60590    0.17922
  0   320     -6.51102    0.13720
  0   321     -6.49362    0.12790

  1   318     -6.78304    0.42701
  1   319     -6.62871    0.37316
  1   320     -6.51327    0.27675
  1   321     -6.16917    0.02231



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41818
  1 Sn   -0.00000    0.00471   -2.44981
  2 Sn   -0.00000    0.01026    1.42901
  3 O    -2.38367   -0.00092   -0.70559
  4 O     2.38367   -0.00092   -0.70559
  5 O     0.00000   -0.00796    0.04076
  6 O     0.00000   -0.00351    0.36234
  7 Sn    0.00000   -0.00176    0.69338
  8 Sn   -0.00000    0.01669    0.16253
  9 O    -0.93901    0.08805    0.04968
 10 O     0.93901    0.08805    0.04968
 11 O     0.00000   -0.00346   -0.36896
 12 O    -0.00000    0.00897    0.35264
 13 Sn    0.00000   -0.49031    0.01154
 14 Sn    0.00000   -0.00685    0.12329
 15 O     0.04125    0.04331   -0.03330
 16 O    -0.04125    0.04331   -0.03330
 17 O     0.00000   -0.01402    1.06908
 18 O    -0.00000    0.00454   -0.09084
 19 Sn    0.00000    0.00680   -0.10848
 20 Ir   -0.00000    0.11055   -3.88813
 21 O     0.14053   -0.10565    0.65834
 22 O    -0.14053   -0.10565    0.65834
 23 O     0.00000   -0.04280    0.11130
 24 O    -0.00000    0.00052    1.38123
 25 Sn    0.00000   -0.01567   -2.41144
 26 Sn    0.00000   -0.00182    1.38375
 27 O    -2.40603   -0.02183   -0.72301
 28 O     2.40603   -0.02183   -0.72301
 29 O     0.00000   -0.00225   -0.00339
 30 O     0.00000   -0.00225    0.41505
 31 Sn    0.00000   -0.01763    0.69869
 32 Sn    0.00000   -0.07015    0.11785
 33 O    -0.99600   -0.08842    0.04524
 34 O     0.99600   -0.08842    0.04524
 35 O     0.00000   -0.07352   -0.48900
 36 O     0.00000   -0.02774   -0.05104
 37 Sn   -0.00000    0.48835    0.00445
 38 Sn   -0.00000    0.07700    0.09565
 39 O     0.05482   -0.03394   -0.04596
 40 O    -0.05482   -0.03394   -0.04596
 41 O     0.00000   -0.01961   -0.13020
 42 O     0.00000    0.00046   -0.07239
 43 Sn    0.00000   -0.00195   -0.01629
 44 Sn    0.00000   -0.04958   -0.10886
 45 O     0.12589    0.09562    0.67762
 46 O    -0.12589    0.09562    0.67762
 47 O     0.00000    0.00030    0.03232
 48 O     0.00000   -0.00262    1.42106
 49 Sn   -0.00000    0.01093   -2.41354
 50 Sn    0.00000   -0.00835    1.42252
 51 O    -2.40570    0.02279   -0.72202
 52 O     2.40570    0.02279   -0.72202
 53 O    -0.00000    0.00945    0.04880
 54 O    -0.00000    0.00558    0.36402
 55 Sn   -0.00000    0.01997    0.71871
 56 Sn   -0.00000    0.04081    0.13172
 57 O    -0.98353   -0.01634    0.07185
 58 O     0.98353   -0.01634    0.07185
 59 O    -0.00000    0.05139   -0.40961
 60 O    -0.00000    0.00624   -0.04107
 61 Sn   -0.00000    0.00815    0.09220
 62 Sn    0.00000   -0.07260    0.08959
 63 O     0.00551   -0.00904   -0.04286
 64 O    -0.00551   -0.00904   -0.04286
 65 O    -0.00000    0.01415   -0.14195
 66 O     0.00000   -0.00517   -0.06168
 67 Sn   -0.00000    0.00196    0.02173
 68 Sn   -0.00000    0.09187    0.23930
 69 O     0.05008   -0.02862    0.00681
 70 O    -0.05008   -0.02862    0.00681
 71 O    -0.00000    0.02333    0.05658
 72 N    -0.00000    0.54596    0.20682
 73 N     0.00000   -0.75824   -0.47916
 74 O    -0.00000    0.22326    0.21009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.281140   25.980269    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.161230   25.792061    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -1.008351   25.539706    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:38:09  -2.33   +inf  -456.131682    3      1      
iter:   2  01:40:31  -3.24  -3.62  -456.128934    3      1      
iter:   3  01:42:53  -3.38  -3.72  -456.128462    3      1      
iter:   4  01:45:12  -3.94  -3.74  -456.125158    3      1      
iter:   5  01:47:33  -4.46  -3.98  -456.125613    3      1      
iter:   6  01:49:53  -4.58  -4.15  -456.125263    3      1      
iter:   7  01:52:15  -4.72  -4.26  -456.125383    3      1      
iter:   8  01:54:38  -5.32  -4.50  -456.125245    2      1      
iter:   9  01:56:58  -5.91  -4.55  -456.125397    2      1      
iter:  10  01:59:19  -6.22  -4.63  -456.125143    3      1      
iter:  11  02:01:39  -6.25  -4.62  -456.125407    2      1      
iter:  12  02:04:01  -6.63  -4.86  -456.125362    2      1      
iter:  13  02:06:22  -6.91  -4.96  -456.125333    2      1      
iter:  14  02:08:42  -7.26  -5.10  -456.125313    2      1      
iter:  15  02:11:04  -7.62  -5.26  -456.125343    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887073, -62.334041, 0.003144) |e|*Ang

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

Kinetic:       +787.681406
Potential:     -747.438443
External:        +0.000000
XC:            -515.616562
Entropy (-ST):   -0.341831
Local:          +19.419172
--------------------------
Free energy:   -456.296259
Extrapolated:  -456.125343

Fermi level: -6.46425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78439    0.21353
  0   319     -6.60714    0.17927
  0   320     -6.51213    0.13721
  0   321     -6.49468    0.12788

  1   318     -6.78442    0.42707
  1   319     -6.62995    0.37326
  1   320     -6.51437    0.27677
  1   321     -6.16911    0.02208



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41830
  1 Sn   -0.00000    0.00471   -2.45019
  2 Sn   -0.00000    0.01026    1.42879
  3 O    -2.38342   -0.00092   -0.70551
  4 O     2.38342   -0.00092   -0.70551
  5 O     0.00000   -0.00797    0.04086
  6 O     0.00000   -0.00352    0.36256
  7 Sn    0.00000   -0.00174    0.69331
  8 Sn   -0.00000    0.01672    0.16245
  9 O    -0.93903    0.08802    0.04985
 10 O     0.93903    0.08802    0.04985
 11 O     0.00000   -0.00350   -0.36871
 12 O    -0.00000    0.00892    0.35285
 13 Sn    0.00000   -0.48991    0.01130
 14 Sn    0.00000   -0.00662    0.12302
 15 O     0.04133    0.04302   -0.03309
 16 O    -0.04133    0.04302   -0.03309
 17 O     0.00000   -0.01440    1.07165
 18 O    -0.00000    0.00392   -0.09197
 19 Sn   -0.00000    0.00831   -0.10625
 20 Ir   -0.00000    0.11295   -3.88072
 21 O     0.13944   -0.10697    0.66159
 22 O    -0.13944   -0.10697    0.66159
 23 O     0.00000   -0.04346    0.10980
 24 O    -0.00000    0.00052    1.38134
 25 Sn    0.00000   -0.01568   -2.41182
 26 Sn    0.00000   -0.00182    1.38353
 27 O    -2.40578   -0.02183   -0.72294
 28 O     2.40578   -0.02183   -0.72294
 29 O     0.00000   -0.00225   -0.00328
 30 O     0.00000   -0.00225    0.41527
 31 Sn    0.00000   -0.01764    0.69869
 32 Sn    0.00000   -0.07021    0.11774
 33 O    -0.99601   -0.08842    0.04541
 34 O     0.99601   -0.08842    0.04541
 35 O     0.00000   -0.07347   -0.48877
 36 O     0.00000   -0.02765   -0.05089
 37 Sn   -0.00000    0.48812    0.00501
 38 Sn   -0.00000    0.07668    0.09546
 39 O     0.05496   -0.03386   -0.04577
 40 O    -0.05496   -0.03386   -0.04577
 41 O     0.00000   -0.01922   -0.13019
 42 O     0.00000    0.00081   -0.07262
 43 Sn    0.00000   -0.00262   -0.01397
 44 Sn    0.00000   -0.05228   -0.10728
 45 O     0.12518    0.09537    0.67699
 46 O    -0.12518    0.09537    0.67699
 47 O     0.00000    0.00128    0.03212
 48 O     0.00000   -0.00262    1.42118
 49 Sn   -0.00000    0.01093   -2.41392
 50 Sn    0.00000   -0.00834    1.42230
 51 O    -2.40545    0.02279   -0.72194
 52 O     2.40545    0.02279   -0.72194
 53 O    -0.00000    0.00944    0.04891
 54 O    -0.00000    0.00557    0.36425
 55 Sn   -0.00000    0.01996    0.71860
 56 Sn   -0.00000    0.04083    0.13161
 57 O    -0.98354   -0.01632    0.07202
 58 O     0.98354   -0.01632    0.07202
 59 O    -0.00000    0.05137   -0.40937
 60 O    -0.00000    0.00621   -0.04069
 61 Sn   -0.00000    0.00793    0.09167
 62 Sn    0.00000   -0.07252    0.08937
 63 O     0.00548   -0.00884   -0.04265
 64 O    -0.00548   -0.00884   -0.04265
 65 O    -0.00000    0.01396   -0.14096
 66 O     0.00000   -0.00513   -0.06123
 67 Sn   -0.00000    0.00101    0.02283
 68 Sn   -0.00000    0.08912    0.22971
 69 O     0.05023   -0.02830    0.00790
 70 O    -0.05023   -0.02830    0.00790
 71 O    -0.00000    0.02307    0.05790
 72 N    -0.00000    0.43023    0.16187
 73 N     0.00000   -0.59596   -0.38478
 74 O    -0.00000    0.15103    0.20058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.292937   25.973823    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.168357   25.806425    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -1.006133   25.579645    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:15:48  -2.32   +inf  -456.130977    4      1      
iter:   2  02:18:09  -3.22  -3.46  -456.137070    4      1      
iter:   3  02:20:32  -3.71  -3.50  -456.130115    3      1      
iter:   4  02:22:53  -3.66  -3.70  -456.128867    3      1      
iter:   5  02:25:14  -4.43  -4.04  -456.129425    3      1      
iter:   6  02:27:33  -4.50  -4.10  -456.129328    3      1      
iter:   7  02:29:54  -4.66  -4.21  -456.129136    3      1      
iter:   8  02:32:16  -5.31  -4.45  -456.128884    2      1      
iter:   9  02:34:38  -5.76  -4.56  -456.128884    2      1      
iter:  10  02:36:58  -6.05  -4.61  -456.128727    3      1      
iter:  11  02:39:18  -6.36  -4.75  -456.129019    2      1      
iter:  12  02:41:39  -6.71  -4.84  -456.128996    2      1      
iter:  13  02:43:59  -7.10  -4.97  -456.128998    2      1      
iter:  14  02:46:21  -7.26  -5.02  -456.128955    2      1      
iter:  15  02:48:41  -7.54  -5.21  -456.128895    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887137, -62.349187, 0.001884) |e|*Ang

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

Kinetic:       +787.482515
Potential:     -747.290201
External:        +0.000000
XC:            -515.570179
Entropy (-ST):   -0.341528
Local:          +19.419734
--------------------------
Free energy:   -456.299659
Extrapolated:  -456.128895

Fermi level: -6.46536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78537    0.21352
  0   319     -6.60854    0.17937
  0   320     -6.51334    0.13726
  0   321     -6.49546    0.12771

  1   318     -6.78540    0.42704
  1   319     -6.63137    0.37345
  1   320     -6.51557    0.27687
  1   321     -6.16907    0.02184



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41845
  1 Sn   -0.00000    0.00471   -2.45004
  2 Sn   -0.00000    0.01026    1.42900
  3 O    -2.38351   -0.00092   -0.70552
  4 O     2.38351   -0.00092   -0.70552
  5 O     0.00000   -0.00797    0.04075
  6 O     0.00000   -0.00351    0.36247
  7 Sn    0.00000   -0.00173    0.69323
  8 Sn   -0.00000    0.01672    0.16246
  9 O    -0.93904    0.08803    0.04972
 10 O     0.93904    0.08803    0.04972
 11 O     0.00000   -0.00350   -0.36887
 12 O    -0.00000    0.00890    0.35281
 13 Sn    0.00000   -0.48944    0.01142
 14 Sn    0.00000   -0.00658    0.12306
 15 O     0.04140    0.04296   -0.03324
 16 O    -0.04140    0.04296   -0.03324
 17 O     0.00000   -0.01439    1.07339
 18 O    -0.00000    0.00357   -0.09219
 19 Sn   -0.00000    0.00936   -0.10528
 20 Ir   -0.00000    0.11242   -3.87492
 21 O     0.13856   -0.10899    0.66396
 22 O    -0.13856   -0.10899    0.66396
 23 O     0.00000   -0.04354    0.10762
 24 O    -0.00000    0.00052    1.38149
 25 Sn    0.00000   -0.01568   -2.41168
 26 Sn    0.00000   -0.00182    1.38374
 27 O    -2.40588   -0.02183   -0.72294
 28 O     2.40588   -0.02183   -0.72294
 29 O     0.00000   -0.00224   -0.00339
 30 O     0.00000   -0.00225    0.41518
 31 Sn    0.00000   -0.01764    0.69861
 32 Sn    0.00000   -0.07020    0.11762
 33 O    -0.99601   -0.08843    0.04528
 34 O     0.99601   -0.08843    0.04528
 35 O     0.00000   -0.07345   -0.48892
 36 O     0.00000   -0.02764   -0.05101
 37 Sn   -0.00000    0.48782    0.00509
 38 Sn   -0.00000    0.07657    0.09532
 39 O     0.05498   -0.03380   -0.04597
 40 O    -0.05498   -0.03380   -0.04597
 41 O     0.00000   -0.01888   -0.13019
 42 O     0.00000    0.00101   -0.07285
 43 Sn    0.00000   -0.00349   -0.01318
 44 Sn    0.00000   -0.05480   -0.10783
 45 O     0.12527    0.09611    0.67554
 46 O    -0.12527    0.09611    0.67554
 47 O     0.00000    0.00189    0.03097
 48 O     0.00000   -0.00263    1.42133
 49 Sn   -0.00000    0.01093   -2.41377
 50 Sn    0.00000   -0.00834    1.42251
 51 O    -2.40555    0.02279   -0.72194
 52 O     2.40555    0.02279   -0.72194
 53 O    -0.00000    0.00944    0.04881
 54 O    -0.00000    0.00557    0.36416
 55 Sn   -0.00000    0.01996    0.71856
 56 Sn   -0.00000    0.04083    0.13142
 57 O    -0.98354   -0.01632    0.07191
 58 O     0.98354   -0.01632    0.07191
 59 O    -0.00000    0.05135   -0.40951
 60 O    -0.00000    0.00618   -0.04079
 61 Sn   -0.00000    0.00775    0.09167
 62 Sn    0.00000   -0.07246    0.08901
 63 O     0.00554   -0.00884   -0.04275
 64 O    -0.00554   -0.00884   -0.04275
 65 O    -0.00000    0.01385   -0.13986
 66 O     0.00000   -0.00509   -0.06127
 67 Sn   -0.00000    0.00071    0.02240
 68 Sn   -0.00000    0.08750    0.22011
 69 O     0.04994   -0.02769    0.00805
 70 O    -0.04994   -0.02769    0.00805
 71 O    -0.00000    0.02288    0.05739
 72 N    -0.00000    0.26582    0.11991
 73 N     0.00000   -0.48899   -0.28904
 74 O    -0.00000    0.13975    0.18588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.304236   25.967427    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.175217   25.821482    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -1.003016   25.619523    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:53:25  -2.31   +inf  -456.136277    3      1      
iter:   2  02:55:45  -3.21  -3.53  -456.139581    3      1      
iter:   3  02:58:06  -3.66  -3.58  -456.132900    3      1      
iter:   4  03:00:27  -3.66  -3.61  -456.133470    3      1      
iter:   5  03:02:46  -4.45  -4.04  -456.133190    2      1      
iter:   6  03:05:06  -4.50  -4.16  -456.133275    3      1      
iter:   7  03:07:28  -4.66  -4.26  -456.133179    3      1      
iter:   8  03:09:47  -5.40  -4.49  -456.133362    2      1      
iter:   9  03:12:08  -5.69  -4.46  -456.132892    2      1      
iter:  10  03:14:28  -6.11  -4.58  -456.133058    2      1      
iter:  11  03:16:47  -6.32  -4.68  -456.132946    3      1      
iter:  12  03:19:08  -6.40  -4.81  -456.133043    2      1      
iter:  13  03:21:27  -7.05  -4.98  -456.133029    2      1      
iter:  14  03:23:45  -7.00  -5.04  -456.133035    2      1      
iter:  15  03:26:06  -7.75  -5.27  -456.133031    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887224, -62.337848, 0.001121) |e|*Ang

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

Kinetic:       +787.314965
Potential:     -747.162903
External:        +0.000000
XC:            -515.532984
Entropy (-ST):   -0.341208
Local:          +19.418496
--------------------------
Free energy:   -456.303635
Extrapolated:  -456.133031

Fermi level: -6.46611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78595    0.21351
  0   319     -6.60954    0.17946
  0   320     -6.51419    0.13732
  0   321     -6.49590    0.12754

  1   318     -6.78597    0.42701
  1   319     -6.63239    0.37361
  1   320     -6.51641    0.27697
  1   321     -6.16868    0.02160



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41829
  1 Sn   -0.00000    0.00471   -2.45002
  2 Sn   -0.00000    0.01026    1.42882
  3 O    -2.38359   -0.00092   -0.70540
  4 O     2.38359   -0.00092   -0.70540
  5 O     0.00000   -0.00797    0.04100
  6 O     0.00000   -0.00352    0.36263
  7 Sn    0.00000   -0.00171    0.69316
  8 Sn   -0.00000    0.01671    0.16251
  9 O    -0.93904    0.08803    0.04980
 10 O     0.93904    0.08803    0.04980
 11 O     0.00000   -0.00352   -0.36877
 12 O    -0.00000    0.00886    0.35306
 13 Sn    0.00000   -0.48893    0.01145
 14 Sn    0.00000   -0.00653    0.12317
 15 O     0.04143    0.04287   -0.03311
 16 O    -0.04143    0.04287   -0.03311
 17 O     0.00000   -0.01456    1.07536
 18 O    -0.00000    0.00307   -0.09232
 19 Sn   -0.00000    0.01062   -0.10352
 20 Ir   -0.00000    0.11162   -3.86777
 21 O     0.13774   -0.11087    0.66688
 22 O    -0.13774   -0.11087    0.66688
 23 O     0.00000   -0.04398    0.10616
 24 O    -0.00000    0.00052    1.38134
 25 Sn    0.00000   -0.01568   -2.41165
 26 Sn    0.00000   -0.00183    1.38356
 27 O    -2.40595   -0.02182   -0.72283
 28 O     2.40595   -0.02182   -0.72283
 29 O     0.00000   -0.00224   -0.00313
 30 O     0.00000   -0.00225    0.41535
 31 Sn    0.00000   -0.01765    0.69852
 32 Sn    0.00000   -0.07023    0.11756
 33 O    -0.99602   -0.08844    0.04534
 34 O     0.99602   -0.08844    0.04534
 35 O     0.00000   -0.07342   -0.48881
 36 O     0.00000   -0.02761   -0.05088
 37 Sn   -0.00000    0.48743    0.00513
 38 Sn   -0.00000    0.07642    0.09519
 39 O     0.05495   -0.03375   -0.04596
 40 O    -0.05495   -0.03375   -0.04596
 41 O     0.00000   -0.01840   -0.13005
 42 O     0.00000    0.00142   -0.07281
 43 Sn    0.00000   -0.00439   -0.01153
 44 Sn    0.00000   -0.05749   -0.10710
 45 O     0.12545    0.09681    0.67471
 46 O    -0.12545    0.09681    0.67471
 47 O     0.00000    0.00271    0.03061
 48 O     0.00000   -0.00262    1.42118
 49 Sn   -0.00000    0.01093   -2.41375
 50 Sn    0.00000   -0.00834    1.42233
 51 O    -2.40563    0.02279   -0.72183
 52 O     2.40563    0.02279   -0.72183
 53 O    -0.00000    0.00943    0.04907
 54 O    -0.00000    0.00558    0.36433
 55 Sn   -0.00000    0.01995    0.71847
 56 Sn   -0.00000    0.04085    0.13132
 57 O    -0.98353   -0.01631    0.07198
 58 O     0.98353   -0.01631    0.07198
 59 O    -0.00000    0.05134   -0.40937
 60 O    -0.00000    0.00615   -0.04056
 61 Sn   -0.00000    0.00761    0.09142
 62 Sn    0.00000   -0.07235    0.08864
 63 O     0.00553   -0.00878   -0.04259
 64 O    -0.00553   -0.00878   -0.04259
 65 O    -0.00000    0.01368   -0.13864
 66 O     0.00000   -0.00513   -0.06086
 67 Sn    0.00000    0.00020    0.02278
 68 Sn   -0.00000    0.08598    0.20954
 69 O     0.04980   -0.02702    0.00898
 70 O    -0.04980   -0.02702    0.00898
 71 O    -0.00000    0.02287    0.05790
 72 N    -0.00000    0.15038    0.03735
 73 N     0.00000   -0.28900   -0.24475
 74 O    -0.00000    0.15632    0.17552

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.315494   25.961482    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.183934   25.834740    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.997934   25.659199    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:30:49  -2.32   +inf  -456.140372    4      1      
iter:   2  03:33:10  -3.22  -3.63  -456.138200    2      1      
iter:   3  03:35:31  -3.43  -3.72  -456.139082    3      1      
iter:   4  03:37:51  -3.87  -3.70  -456.135404    3      1      
iter:   5  03:40:13  -4.48  -4.00  -456.135675    3      1      
iter:   6  03:42:34  -4.59  -4.16  -456.135326    3      1      
iter:   7  03:44:54  -4.70  -4.27  -456.135503    3      1      
iter:   8  03:47:15  -5.30  -4.51  -456.135395    2      1      
iter:   9  03:49:35  -5.90  -4.56  -456.135579    2      1      
iter:  10  03:51:57  -6.25  -4.63  -456.135307    3      1      
iter:  11  03:54:18  -6.25  -4.61  -456.135563    2      1      
iter:  12  03:56:38  -6.61  -4.87  -456.135514    2      1      
iter:  13  03:58:59  -6.90  -4.97  -456.135482    2      1      
iter:  14  04:01:20  -7.20  -5.09  -456.135466    2      1      
iter:  15  04:03:40  -7.63  -5.31  -456.135494    1      1      

Converged after 15 iterations.

Dipole moment: (-61.887293, -62.294517, 0.000383) |e|*Ang

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

Kinetic:       +787.297105
Potential:     -747.149433
External:        +0.000000
XC:            -515.530889
Entropy (-ST):   -0.340802
Local:          +19.418124
--------------------------
Free energy:   -456.305895
Extrapolated:  -456.135494

Fermi level: -6.46649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78666    0.21353
  0   319     -6.61003    0.17950
  0   320     -6.51458    0.13733
  0   321     -6.49630    0.12755

  1   318     -6.78669    0.42707
  1   319     -6.63289    0.37367
  1   320     -6.51679    0.27696
  1   321     -6.16817    0.02142



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41835
  1 Sn   -0.00000    0.00471   -2.45034
  2 Sn   -0.00000    0.01026    1.42869
  3 O    -2.38330   -0.00092   -0.70535
  4 O     2.38330   -0.00092   -0.70535
  5 O     0.00000   -0.00797    0.04101
  6 O     0.00000   -0.00352    0.36278
  7 Sn    0.00000   -0.00170    0.69314
  8 Sn   -0.00000    0.01673    0.16248
  9 O    -0.93907    0.08802    0.04994
 10 O     0.93907    0.08802    0.04994
 11 O     0.00000   -0.00354   -0.36856
 12 O    -0.00000    0.00883    0.35326
 13 Sn    0.00000   -0.48853    0.01134
 14 Sn    0.00000   -0.00637    0.12291
 15 O     0.04149    0.04265   -0.03290
 16 O    -0.04149    0.04265   -0.03290
 17 O     0.00000   -0.01488    1.07730
 18 O    -0.00000    0.00263   -0.09323
 19 Sn   -0.00000    0.01182   -0.10137
 20 Ir   -0.00000    0.11312   -3.86055
 21 O     0.13695   -0.11165    0.66941
 22 O    -0.13695   -0.11165    0.66941
 23 O     0.00000   -0.04459    0.10568
 24 O    -0.00000    0.00052    1.38140
 25 Sn    0.00000   -0.01568   -2.41197
 26 Sn    0.00000   -0.00183    1.38342
 27 O    -2.40566   -0.02182   -0.72278
 28 O     2.40566   -0.02182   -0.72278
 29 O     0.00000   -0.00223   -0.00310
 30 O     0.00000   -0.00225    0.41550
 31 Sn    0.00000   -0.01766    0.69856
 32 Sn    0.00000   -0.07027    0.11748
 33 O    -0.99604   -0.08844    0.04549
 34 O     0.99604   -0.08844    0.04549
 35 O     0.00000   -0.07337   -0.48862
 36 O     0.00000   -0.02754   -0.05072
 37 Sn   -0.00000    0.48715    0.00555
 38 Sn   -0.00000    0.07616    0.09501
 39 O     0.05505   -0.03368   -0.04575
 40 O    -0.05505   -0.03368   -0.04575
 41 O     0.00000   -0.01809   -0.13000
 42 O     0.00000    0.00171   -0.07299
 43 Sn    0.00000   -0.00496   -0.00941
 44 Sn    0.00000   -0.05984   -0.10539
 45 O     0.12486    0.09649    0.67450
 46 O    -0.12486    0.09649    0.67450
 47 O     0.00000    0.00341    0.03090
 48 O     0.00000   -0.00262    1.42123
 49 Sn   -0.00000    0.01093   -2.41407
 50 Sn    0.00000   -0.00834    1.42219
 51 O    -2.40534    0.02279   -0.72178
 52 O     2.40534    0.02279   -0.72178
 53 O    -0.00000    0.00943    0.04909
 54 O    -0.00000    0.00558    0.36449
 55 Sn   -0.00000    0.01994    0.71842
 56 Sn   -0.00000    0.04088    0.13124
 57 O    -0.98356   -0.01630    0.07213
 58 O     0.98356   -0.01630    0.07213
 59 O    -0.00000    0.05132   -0.40918
 60 O    -0.00000    0.00612   -0.04026
 61 Sn   -0.00000    0.00745    0.09096
 62 Sn    0.00000   -0.07226    0.08841
 63 O     0.00550   -0.00865   -0.04239
 64 O    -0.00550   -0.00865   -0.04239
 65 O    -0.00000    0.01352   -0.13782
 66 O     0.00000   -0.00515   -0.06053
 67 Sn    0.00000   -0.00052    0.02380
 68 Sn   -0.00000    0.08450    0.20144
 69 O     0.04983   -0.02665    0.01010
 70 O    -0.04983   -0.02665    0.01010
 71 O    -0.00000    0.02280    0.05935
 72 N    -0.00000    0.10861    0.03980
 73 N     0.00000   -0.21440   -0.23319
 74 O    -0.00000    0.07680    0.15856

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.326994   25.955668    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.192925   25.848212    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.992872   25.698877    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:08:23  -2.32   +inf  -456.138740    4      1      
iter:   2  04:10:45  -3.19  -3.52  -456.143975    3      1      
iter:   3  04:13:04  -3.69  -3.56  -456.138096    3      1      
iter:   4  04:15:23  -3.68  -3.71  -456.137718    3      1      
iter:   5  04:17:44  -4.46  -4.07  -456.137841    3      1      
iter:   6  04:20:04  -4.52  -4.16  -456.137713    3      1      
iter:   7  04:22:23  -4.66  -4.25  -456.137628    3      1      
iter:   8  04:24:43  -5.33  -4.52  -456.137616    2      1      
iter:   9  04:27:01  -5.84  -4.60  -456.137656    2      1      
iter:  10  04:29:20  -6.05  -4.64  -456.137236    3      1      
iter:  11  04:31:42  -6.34  -4.67  -456.137566    2      1      
iter:  12  04:34:02  -6.83  -4.88  -456.137528    2      1      
iter:  13  04:36:22  -7.02  -4.99  -456.137553    2      1      
iter:  14  04:38:41  -7.26  -5.05  -456.137529    2      1      
iter:  15  04:41:00  -7.63  -5.22  -456.137516    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887331, -62.220583, -0.000247) |e|*Ang

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

Kinetic:       +787.143589
Potential:     -747.028652
External:        +0.000000
XC:            -515.498313
Entropy (-ST):   -0.340521
Local:          +19.416121
--------------------------
Free energy:   -456.307776
Extrapolated:  -456.137516

Fermi level: -6.46698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78718    0.21354
  0   319     -6.61073    0.17957
  0   320     -6.51511    0.13735
  0   321     -6.49660    0.12745

  1   318     -6.78721    0.42708
  1   319     -6.63359    0.37381
  1   320     -6.51731    0.27700
  1   321     -6.16778    0.02124



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41847
  1 Sn   -0.00000    0.00471   -2.45021
  2 Sn   -0.00000    0.01026    1.42880
  3 O    -2.38335   -0.00092   -0.70540
  4 O     2.38335   -0.00092   -0.70540
  5 O     0.00000   -0.00797    0.04087
  6 O     0.00000   -0.00352    0.36263
  7 Sn    0.00000   -0.00169    0.69309
  8 Sn   -0.00000    0.01673    0.16251
  9 O    -0.93908    0.08802    0.04975
 10 O     0.93908    0.08802    0.04975
 11 O     0.00000   -0.00354   -0.36876
 12 O    -0.00000    0.00883    0.35310
 13 Sn    0.00000   -0.48812    0.01147
 14 Sn    0.00000   -0.00635    0.12289
 15 O     0.04155    0.04259   -0.03311
 16 O    -0.04155    0.04259   -0.03311
 17 O     0.00000   -0.01504    1.07856
 18 O    -0.00000    0.00236   -0.09363
 19 Sn   -0.00000    0.01291   -0.10125
 20 Ir   -0.00000    0.11333   -3.85610
 21 O     0.13661   -0.11261    0.67030
 22 O    -0.13661   -0.11261    0.67030
 23 O     0.00000   -0.04430    0.10404
 24 O    -0.00000    0.00052    1.38152
 25 Sn    0.00000   -0.01568   -2.41184
 26 Sn    0.00000   -0.00183    1.38353
 27 O    -2.40571   -0.02182   -0.72283
 28 O     2.40571   -0.02182   -0.72283
 29 O     0.00000   -0.00223   -0.00324
 30 O     0.00000   -0.00225    0.41535
 31 Sn    0.00000   -0.01766    0.69849
 32 Sn    0.00000   -0.07028    0.11737
 33 O    -0.99605   -0.08844    0.04529
 34 O     0.99605   -0.08844    0.04529
 35 O     0.00000   -0.07336   -0.48880
 36 O     0.00000   -0.02753   -0.05088
 37 Sn   -0.00000    0.48680    0.00571
 38 Sn   -0.00000    0.07603    0.09482
 39 O     0.05509   -0.03361   -0.04599
 40 O    -0.05509   -0.03361   -0.04599
 41 O     0.00000   -0.01780   -0.13000
 42 O     0.00000    0.00192   -0.07325
 43 Sn    0.00000   -0.00559   -0.00877
 44 Sn    0.00000   -0.06218   -0.10571
 45 O     0.12475    0.09706    0.67328
 46 O    -0.12475    0.09706    0.67328
 47 O     0.00000    0.00378    0.03011
 48 O     0.00000   -0.00262    1.42136
 49 Sn   -0.00000    0.01093   -2.41394
 50 Sn    0.00000   -0.00834    1.42229
 51 O    -2.40539    0.02279   -0.72182
 52 O     2.40539    0.02279   -0.72182
 53 O    -0.00000    0.00943    0.04895
 54 O    -0.00000    0.00557    0.36434
 55 Sn   -0.00000    0.01994    0.71838
 56 Sn   -0.00000    0.04089    0.13110
 57 O    -0.98357   -0.01630    0.07195
 58 O     0.98357   -0.01630    0.07195
 59 O    -0.00000    0.05130   -0.40937
 60 O    -0.00000    0.00608   -0.04038
 61 Sn   -0.00000    0.00734    0.09090
 62 Sn    0.00000   -0.07216    0.08802
 63 O     0.00555   -0.00865   -0.04254
 64 O    -0.00555   -0.00865   -0.04254
 65 O    -0.00000    0.01334   -0.13706
 66 O     0.00000   -0.00518   -0.06083
 67 Sn    0.00000   -0.00103    0.02332
 68 Sn   -0.00000    0.08342    0.19183
 69 O     0.04965   -0.02654    0.01020
 70 O    -0.04965   -0.02654    0.01020
 71 O    -0.00000    0.02238    0.05910
 72 N    -0.00000    0.11062    0.01070
 73 N     0.00000   -0.24798   -0.11651
 74 O    -0.00000    0.10214    0.10595

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.338620   25.948785    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.200421   25.863963    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.987980   25.738577    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:45:42  -2.29   +inf  -456.143427    3      1      
iter:   2  04:48:01  -3.16  -3.34  -456.153015    4      1      
iter:   3  04:50:23  -3.67  -3.39  -456.143714    4      1      
iter:   4  04:52:43  -3.61  -3.73  -456.139815    3      1      
iter:   5  04:55:03  -4.37  -3.92  -456.141814    3      1      
iter:   6  04:57:24  -4.46  -3.97  -456.141578    2      1      
iter:   7  04:59:42  -4.64  -4.12  -456.141447    3      1      
iter:   8  05:02:01  -5.19  -4.25  -456.140313    3      1      
iter:   9  05:04:21  -5.65  -4.41  -456.140385    2      1      
iter:  10  05:06:40  -6.00  -4.49  -456.140513    2      1      
iter:  11  05:09:00  -6.24  -4.73  -456.140756    2      1      
iter:  12  05:11:20  -6.61  -4.88  -456.140514    2      1      
iter:  13  05:13:40  -6.82  -4.89  -456.140627    2      1      
iter:  14  05:15:59  -7.17  -5.05  -456.140727    2      1      
iter:  15  05:18:19  -7.65  -5.13  -456.140723    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887364, -62.130453, 0.000173) |e|*Ang

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

Kinetic:       +786.818459
Potential:     -746.776304
External:        +0.000000
XC:            -515.426715
Entropy (-ST):   -0.340137
Local:          +19.413905
--------------------------
Free energy:   -456.310791
Extrapolated:  -456.140723

Fermi level: -6.46648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78694    0.21356
  0   319     -6.61038    0.17962
  0   320     -6.51465    0.13736
  0   321     -6.49593    0.12736

  1   318     -6.78698    0.42712
  1   319     -6.63326    0.37390
  1   320     -6.51684    0.27702
  1   321     -6.16631    0.02104



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41916
  1 Sn   -0.00000    0.00472   -2.44999
  2 Sn   -0.00000    0.01026    1.42921
  3 O    -2.38351   -0.00092   -0.70546
  4 O     2.38351   -0.00092   -0.70546
  5 O     0.00000   -0.00797    0.04066
  6 O     0.00000   -0.00352    0.36261
  7 Sn    0.00000   -0.00168    0.69304
  8 Sn   -0.00000    0.01674    0.16243
  9 O    -0.93914    0.08802    0.04987
 10 O     0.93914    0.08802    0.04987
 11 O     0.00000   -0.00356   -0.36864
 12 O    -0.00000    0.00879    0.35327
 13 Sn    0.00000   -0.48760    0.01147
 14 Sn    0.00000   -0.00624    0.12277
 15 O     0.04158    0.04242   -0.03298
 16 O    -0.04158    0.04242   -0.03298
 17 O     0.00000   -0.01501    1.08035
 18 O    -0.00000    0.00200   -0.09396
 19 Sn   -0.00000    0.01389   -0.10073
 20 Ir   -0.00000    0.11219   -3.84964
 21 O     0.13584   -0.11428    0.67188
 22 O    -0.13584   -0.11428    0.67188
 23 O     0.00000   -0.04467    0.10194
 24 O    -0.00000    0.00052    1.38221
 25 Sn    0.00000   -0.01568   -2.41162
 26 Sn    0.00000   -0.00184    1.38393
 27 O    -2.40587   -0.02183   -0.72289
 28 O     2.40587   -0.02183   -0.72289
 29 O     0.00000   -0.00222   -0.00341
 30 O     0.00000   -0.00225    0.41533
 31 Sn    0.00000   -0.01767    0.69847
 32 Sn    0.00000   -0.07030    0.11715
 33 O    -0.99610   -0.08845    0.04541
 34 O     0.99610   -0.08845    0.04541
 35 O     0.00000   -0.07333   -0.48868
 36 O     0.00000   -0.02747   -0.05071
 37 Sn   -0.00000    0.48641    0.00595
 38 Sn   -0.00000    0.07582    0.09454
 39 O     0.05513   -0.03354   -0.04591
 40 O    -0.05513   -0.03354   -0.04591
 41 O     0.00000   -0.01742   -0.12968
 42 O     0.00000    0.00225   -0.07313
 43 Sn    0.00000   -0.00632   -0.00872
 44 Sn    0.00000   -0.06458   -0.10680
 45 O     0.12465    0.09750    0.67191
 46 O    -0.12465    0.09750    0.67191
 47 O    -0.00000    0.00486    0.02908
 48 O     0.00000   -0.00261    1.42204
 49 Sn   -0.00000    0.01093   -2.41373
 50 Sn    0.00000   -0.00833    1.42270
 51 O    -2.40555    0.02280   -0.72189
 52 O     2.40555    0.02280   -0.72189
 53 O    -0.00000    0.00942    0.04877
 54 O    -0.00000    0.00558    0.36433
 55 Sn   -0.00000    0.01993    0.71835
 56 Sn   -0.00000    0.04090    0.13086
 57 O    -0.98362   -0.01629    0.07208
 58 O     0.98362   -0.01629    0.07208
 59 O    -0.00000    0.05129   -0.40923
 60 O    -0.00000    0.00606   -0.04012
 61 Sn   -0.00000    0.00720    0.09066
 62 Sn    0.00000   -0.07205    0.08764
 63 O     0.00556   -0.00855   -0.04236
 64 O    -0.00556   -0.00855   -0.04236
 65 O    -0.00000    0.01318   -0.13589
 66 O     0.00000   -0.00525   -0.06012
 67 Sn    0.00000   -0.00144    0.02251
 68 Sn   -0.00000    0.08324    0.18292
 69 O     0.04935   -0.02565    0.01087
 70 O    -0.04935   -0.02565    0.01087
 71 O    -0.00000    0.02204    0.05902
 72 N     0.00000   -0.09428   -0.00106
 73 N     0.00000   -0.04806   -0.13642
 74 O    -0.00000    0.13766    0.16705

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.350207   25.941962    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.207981   25.879617    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.983033   25.778270    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:23:03  -2.30   +inf  -456.144728    3      1      
iter:   2  05:25:26  -3.16  -3.25  -456.159478    4      1      
iter:   3  05:27:45  -3.68  -3.29  -456.146912    4      1      
iter:   4  05:30:06  -3.64  -3.67  -456.140784    3      1      
iter:   5  05:32:26  -4.27  -3.77  -456.143509    3      1      
iter:   6  05:34:46  -4.46  -3.96  -456.143882    2      1      
iter:   7  05:37:08  -4.65  -4.05  -456.143905    2      1      
iter:   8  05:39:29  -5.09  -4.13  -456.142245    3      1      
iter:   9  05:41:48  -5.60  -4.35  -456.142292    2      1      
iter:  10  05:44:10  -5.94  -4.43  -456.142555    2      1      
iter:  11  05:46:31  -6.24  -4.76  -456.142717    2      1      
iter:  12  05:48:52  -6.68  -4.89  -456.142452    2      1      
iter:  13  05:51:13  -6.84  -4.89  -456.142603    2      1      
iter:  14  05:53:33  -7.22  -5.08  -456.142679    2      1      
iter:  15  05:55:52  -7.73  -5.32  -456.142705    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887436, -62.018409, 0.001203) |e|*Ang

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

Kinetic:       +786.400671
Potential:     -746.455162
External:        +0.000000
XC:            -515.331664
Entropy (-ST):   -0.339847
Local:          +19.413372
--------------------------
Free energy:   -456.312629
Extrapolated:  -456.142705

Fermi level: -6.46574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78604    0.21354
  0   319     -6.60981    0.17968
  0   320     -6.51401    0.13742
  0   321     -6.49497    0.12724

  1   318     -6.78607    0.42709
  1   319     -6.63270    0.37401
  1   320     -6.51620    0.27712
  1   321     -6.16461    0.02085



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41925
  1 Sn   -0.00000    0.00472   -2.45016
  2 Sn   -0.00000    0.01026    1.42901
  3 O    -2.38365   -0.00093   -0.70523
  4 O     2.38365   -0.00093   -0.70523
  5 O     0.00000   -0.00797    0.04112
  6 O     0.00000   -0.00352    0.36289
  7 Sn    0.00000   -0.00166    0.69288
  8 Sn   -0.00000    0.01673    0.16244
  9 O    -0.93909    0.08800    0.04995
 10 O     0.93909    0.08800    0.04995
 11 O     0.00000   -0.00357   -0.36857
 12 O    -0.00000    0.00875    0.35327
 13 Sn    0.00000   -0.48700    0.01171
 14 Sn    0.00000   -0.00620    0.12305
 15 O     0.04155    0.04229   -0.03295
 16 O    -0.04155    0.04229   -0.03295
 17 O     0.00000   -0.01489    1.08205
 18 O    -0.00000    0.00169   -0.09394
 19 Sn   -0.00000    0.01525   -0.09978
 20 Ir   -0.00000    0.11034   -3.84324
 21 O     0.13563   -0.11533    0.67257
 22 O    -0.13563   -0.11533    0.67257
 23 O     0.00000   -0.04460    0.09999
 24 O    -0.00000    0.00052    1.38231
 25 Sn    0.00000   -0.01568   -2.41179
 26 Sn    0.00000   -0.00183    1.38374
 27 O    -2.40601   -0.02183   -0.72267
 28 O     2.40601   -0.02183   -0.72267
 29 O     0.00000   -0.00221   -0.00297
 30 O     0.00000   -0.00225    0.41562
 31 Sn    0.00000   -0.01768    0.69831
 32 Sn    0.00000   -0.07033    0.11701
 33 O    -0.99605   -0.08843    0.04548
 34 O     0.99605   -0.08843    0.04548
 35 O     0.00000   -0.07328   -0.48860
 36 O     0.00000   -0.02742   -0.05064
 37 Sn   -0.00000    0.48587    0.00622
 38 Sn   -0.00000    0.07563    0.09448
 39 O     0.05507   -0.03345   -0.04593
 40 O    -0.05507   -0.03345   -0.04593
 41 O     0.00000   -0.01699   -0.12959
 42 O     0.00000    0.00257   -0.07301
 43 Sn    0.00000   -0.00732   -0.00794
 44 Sn    0.00000   -0.06704   -0.10728
 45 O     0.12476    0.09808    0.67083
 46 O    -0.12476    0.09808    0.67083
 47 O    -0.00000    0.00555    0.02834
 48 O     0.00000   -0.00260    1.42214
 49 Sn   -0.00000    0.01092   -2.41390
 50 Sn    0.00000   -0.00834    1.42251
 51 O    -2.40570    0.02280   -0.72166
 52 O     2.40570    0.02280   -0.72166
 53 O    -0.00000    0.00941    0.04922
 54 O    -0.00000    0.00557    0.36462
 55 Sn   -0.00000    0.01992    0.71817
 56 Sn   -0.00000    0.04093    0.13068
 57 O    -0.98357   -0.01628    0.07218
 58 O     0.98357   -0.01628    0.07218
 59 O    -0.00000    0.05126   -0.40913
 60 O    -0.00000    0.00601   -0.04001
 61 Sn   -0.00000    0.00708    0.09052
 62 Sn    0.00000   -0.07192    0.08748
 63 O     0.00553   -0.00850   -0.04227
 64 O    -0.00553   -0.00850   -0.04227
 65 O    -0.00000    0.01296   -0.13510
 66 O     0.00000   -0.00532   -0.05962
 67 Sn    0.00000   -0.00188    0.02215
 68 Sn   -0.00000    0.08352    0.17557
 69 O     0.04932   -0.02523    0.01140
 70 O    -0.04932   -0.02523    0.01140
 71 O    -0.00000    0.02159    0.05922
 72 N     0.00000   -0.36421   -0.08913
 73 N    -0.00000    0.12808   -0.19803
 74 O    -0.00000    0.18213    0.13279

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.361956   25.934295    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.217338   25.895222    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.971544   25.816584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:00:36  -2.29   +inf  -456.157607    4      1      
iter:   2  06:02:57  -3.21  -3.41  -456.149760    3      1      
iter:   3  06:05:19  -3.41  -3.51  -456.152326    4      1      
iter:   4  06:07:38  -3.67  -3.48  -456.145113    3      1      
iter:   5  06:10:00  -4.52  -3.91  -456.143879    2      1      
iter:   6  06:12:21  -4.57  -4.04  -456.143481    3      1      
iter:   7  06:14:40  -4.67  -4.14  -456.143662    3      1      
iter:   8  06:17:02  -5.15  -4.35  -456.143813    3      1      
iter:   9  06:19:23  -5.89  -4.48  -456.143772    2      1      
iter:  10  06:21:42  -6.04  -4.53  -456.144068    3      1      
iter:  11  06:24:03  -6.54  -4.66  -456.143804    3      1      
iter:  12  06:26:23  -6.64  -4.78  -456.143816    3      1      
iter:  13  06:28:42  -7.28  -4.98  -456.143804    2      1      
iter:  14  06:31:03  -7.38  -5.04  -456.143795    2      1      
iter:  15  06:33:22  -7.34  -5.15  -456.143814    2      1      
iter:  16  06:35:41  -7.11  -5.38  -456.143784    2      1      
iter:  17  06:38:01  -7.99  -5.48  -456.143815    2      1      

Converged after 17 iterations.

Dipole moment: (-61.887505, -61.833216, 0.002476) |e|*Ang

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

Kinetic:       +786.537464
Potential:     -746.550272
External:        +0.000000
XC:            -515.374810
Entropy (-ST):   -0.339516
Local:          +19.413561
--------------------------
Free energy:   -456.313573
Extrapolated:  -456.143815

Fermi level: -6.46461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78489    0.21354
  0   319     -6.60887    0.17975
  0   320     -6.51299    0.13748
  0   321     -6.49369    0.12715

  1   318     -6.78492    0.42709
  1   319     -6.63177    0.37413
  1   320     -6.51516    0.27722
  1   321     -6.16245    0.02065



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41863
  1 Sn   -0.00000    0.00472   -2.45014
  2 Sn   -0.00000    0.01026    1.42910
  3 O    -2.38329   -0.00093   -0.70517
  4 O     2.38329   -0.00093   -0.70517
  5 O     0.00000   -0.00797    0.04107
  6 O     0.00000   -0.00352    0.36290
  7 Sn    0.00000   -0.00165    0.69283
  8 Sn   -0.00000    0.01675    0.16249
  9 O    -0.93912    0.08799    0.04998
 10 O     0.93912    0.08799    0.04998
 11 O     0.00000   -0.00359   -0.36838
 12 O    -0.00000    0.00870    0.35361
 13 Sn    0.00000   -0.48637    0.01153
 14 Sn    0.00000   -0.00606    0.12270
 15 O     0.04160    0.04209   -0.03274
 16 O    -0.04160    0.04209   -0.03274
 17 O     0.00000   -0.01496    1.08343
 18 O    -0.00000    0.00143   -0.09519
 19 Sn   -0.00000    0.01693   -0.09559
 20 Ir   -0.00000    0.10978   -3.83053
 21 O     0.13446   -0.11660    0.67688
 22 O    -0.13446   -0.11660    0.67688
 23 O     0.00000   -0.04610    0.10089
 24 O    -0.00000    0.00053    1.38169
 25 Sn    0.00000   -0.01568   -2.41177
 26 Sn    0.00000   -0.00183    1.38382
 27 O    -2.40565   -0.02182   -0.72260
 28 O     2.40565   -0.02182   -0.72260
 29 O     0.00000   -0.00221   -0.00301
 30 O     0.00000   -0.00225    0.41563
 31 Sn    0.00000   -0.01769    0.69831
 32 Sn    0.00000   -0.07038    0.11695
 33 O    -0.99608   -0.08844    0.04552
 34 O     0.99608   -0.08844    0.04552
 35 O     0.00000   -0.07324   -0.48843
 36 O     0.00000   -0.02737   -0.05041
 37 Sn   -0.00000    0.48548    0.00627
 38 Sn   -0.00000    0.07535    0.09404
 39 O     0.05515   -0.03334   -0.04573
 40 O    -0.05515   -0.03334   -0.04573
 41 O     0.00000   -0.01660   -0.12945
 42 O     0.00000    0.00292   -0.07342
 43 Sn    0.00000   -0.00844   -0.00504
 44 Sn    0.00000   -0.07026   -0.10490
 45 O     0.12447    0.09787    0.67095
 46 O    -0.12447    0.09787    0.67095
 47 O    -0.00000    0.00670    0.02997
 48 O     0.00000   -0.00262    1.42153
 49 Sn   -0.00000    0.01093   -2.41387
 50 Sn    0.00000   -0.00834    1.42259
 51 O    -2.40534    0.02279   -0.72159
 52 O     2.40534    0.02279   -0.72159
 53 O    -0.00000    0.00941    0.04918
 54 O    -0.00000    0.00558    0.36464
 55 Sn   -0.00000    0.01993    0.71811
 56 Sn   -0.00000    0.04096    0.13060
 57 O    -0.98360   -0.01627    0.07221
 58 O     0.98360   -0.01627    0.07221
 59 O    -0.00000    0.05123   -0.40896
 60 O    -0.00000    0.00597   -0.03969
 61 Sn   -0.00000    0.00695    0.08988
 62 Sn    0.00000   -0.07178    0.08682
 63 O     0.00546   -0.00840   -0.04205
 64 O    -0.00546   -0.00840   -0.04205
 65 O    -0.00000    0.01272   -0.13428
 66 O     0.00000   -0.00553   -0.05933
 67 Sn    0.00000   -0.00250    0.02308
 68 Sn   -0.00000    0.08460    0.16974
 69 O     0.04885   -0.02405    0.01359
 70 O    -0.04885   -0.02405    0.01359
 71 O    -0.00000    0.02195    0.06305
 72 N     0.00000   -0.52493   -0.04899
 73 N    -0.00000    0.56011   -0.10427
 74 O     0.00000   -0.08922    0.11797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.374147   25.927048    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.227414   25.911265    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.961470   25.855295    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:42:46  -2.29   +inf  -456.151931    4      1      
iter:   2  06:45:07  -3.20  -3.51  -456.153331    3      1      
iter:   3  06:47:27  -3.58  -3.57  -456.144700    3      1      
iter:   4  06:49:47  -3.66  -3.51  -456.146433    3      1      
iter:   5  06:52:07  -4.47  -3.99  -456.145667    3      1      
iter:   6  06:54:28  -4.48  -4.11  -456.145593    3      1      
iter:   7  06:56:50  -4.67  -4.27  -456.145725    3      1      
iter:   8  06:59:10  -5.33  -4.46  -456.145743    2      1      
iter:   9  07:01:29  -5.72  -4.55  -456.145483    2      1      
iter:  10  07:03:50  -6.18  -4.60  -456.145773    3      1      
iter:  11  07:06:09  -6.40  -4.64  -456.145538    3      1      
iter:  12  07:08:30  -6.48  -4.86  -456.145579    2      1      
iter:  13  07:10:53  -6.89  -4.98  -456.145574    2      1      
iter:  14  07:13:13  -7.20  -5.08  -456.145578    2      1      
iter:  15  07:15:34  -7.42  -5.29  -456.145579    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887544, -61.619795, 0.004957) |e|*Ang

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

Kinetic:       +786.428976
Potential:     -746.463614
External:        +0.000000
XC:            -515.352097
Entropy (-ST):   -0.339263
Local:          +19.410788
--------------------------
Free energy:   -456.315210
Extrapolated:  -456.145579

Fermi level: -6.46278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78283    0.21352
  0   319     -6.60721    0.17980
  0   320     -6.51129    0.13754
  0   321     -6.49160    0.12701

  1   318     -6.78285    0.42705
  1   319     -6.63012    0.37423
  1   320     -6.51344    0.27734
  1   321     -6.15971    0.02047



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41826
  1 Sn   -0.00000    0.00472   -2.45038
  2 Sn   -0.00000    0.01026    1.42824
  3 O    -2.38348   -0.00093   -0.70538
  4 O     2.38348   -0.00093   -0.70538
  5 O     0.00000   -0.00797    0.04127
  6 O     0.00000   -0.00352    0.36307
  7 Sn    0.00000   -0.00162    0.69261
  8 Sn   -0.00000    0.01675    0.16249
  9 O    -0.93909    0.08796    0.04993
 10 O     0.93909    0.08796    0.04993
 11 O     0.00000   -0.00361   -0.36833
 12 O    -0.00000    0.00869    0.35344
 13 Sn    0.00000   -0.48593    0.01148
 14 Sn    0.00000   -0.00596    0.12268
 15 O     0.04151    0.04182   -0.03280
 16 O    -0.04151    0.04182   -0.03280
 17 O     0.00000   -0.01527    1.08477
 18 O    -0.00000    0.00106   -0.09530
 19 Sn   -0.00000    0.01871   -0.09668
 20 Ir   -0.00000    0.11056   -3.82691
 21 O     0.13521   -0.11722    0.67588
 22 O    -0.13521   -0.11722    0.67588
 23 O     0.00000   -0.04580    0.09896
 24 O    -0.00000    0.00053    1.38131
 25 Sn    0.00000   -0.01568   -2.41201
 26 Sn    0.00000   -0.00184    1.38296
 27 O    -2.40585   -0.02182   -0.72281
 28 O     2.40585   -0.02182   -0.72281
 29 O     0.00000   -0.00220   -0.00280
 30 O     0.00000   -0.00224    0.41582
 31 Sn    0.00000   -0.01771    0.69809
 32 Sn    0.00000   -0.07041    0.11683
 33 O    -0.99604   -0.08842    0.04546
 34 O     0.99604   -0.08842    0.04546
 35 O     0.00000   -0.07318   -0.48835
 36 O     0.00000   -0.02728   -0.05035
 37 Sn   -0.00000    0.48498    0.00657
 38 Sn   -0.00000    0.07508    0.09376
 39 O     0.05510   -0.03318   -0.04587
 40 O    -0.05510   -0.03318   -0.04587
 41 O     0.00000   -0.01604   -0.12925
 42 O     0.00000    0.00337   -0.07301
 43 Sn    0.00000   -0.00907   -0.00434
 44 Sn    0.00000   -0.07294   -0.10504
 45 O     0.12442    0.09865    0.66984
 46 O    -0.12442    0.09865    0.66984
 47 O    -0.00000    0.00770    0.02930
 48 O     0.00000   -0.00262    1.42115
 49 Sn   -0.00000    0.01093   -2.41412
 50 Sn    0.00000   -0.00833    1.42172
 51 O    -2.40554    0.02279   -0.72180
 52 O     2.40554    0.02279   -0.72180
 53 O    -0.00000    0.00940    0.04939
 54 O    -0.00000    0.00557    0.36482
 55 Sn   -0.00000    0.01991    0.71785
 56 Sn   -0.00000    0.04100    0.13047
 57 O    -0.98358   -0.01627    0.07219
 58 O     0.98358   -0.01627    0.07219
 59 O    -0.00000    0.05119   -0.40886
 60 O    -0.00000    0.00591   -0.03952
 61 Sn   -0.00000    0.00687    0.08948
 62 Sn    0.00000   -0.07161    0.08647
 63 O     0.00541   -0.00829   -0.04199
 64 O    -0.00541   -0.00829   -0.04199
 65 O    -0.00000    0.01231   -0.13353
 66 O     0.00000   -0.00571   -0.05847
 67 Sn    0.00000   -0.00365    0.02261
 68 Sn   -0.00000    0.08423    0.16030
 69 O     0.04898   -0.02421    0.01443
 70 O    -0.04898   -0.02421    0.01443
 71 O    -0.00000    0.02077    0.06358
 72 N     0.00000   -0.65176   -0.03984
 73 N    -0.00000    0.78232   -0.21597
 74 O     0.00000   -0.13149    0.04219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.388640   25.920631    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.242904   25.926605    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.944585   25.891556    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:17  -2.25   +inf  -456.166901    4      1      
iter:   2  07:22:37  -3.16  -3.22  -456.150922    4      1      
iter:   3  07:25:00  -3.63  -3.32  -456.155212    4      1      
iter:   4  07:27:21  -3.53  -3.46  -456.147236    3      1      
iter:   5  07:29:40  -4.45  -3.85  -456.146514    3      1      
iter:   6  07:32:01  -4.42  -4.04  -456.145039    3      1      
iter:   7  07:34:21  -4.57  -4.07  -456.145492    3      1      
iter:   8  07:36:41  -5.14  -4.22  -456.145277    3      1      
iter:   9  07:39:04  -5.83  -4.33  -456.145683    2      1      
iter:  10  07:41:25  -6.31  -4.39  -456.145361    3      1      
iter:  11  07:43:46  -6.12  -4.42  -456.145685    3      1      
iter:  12  07:46:08  -6.30  -4.66  -456.145502    2      1      
iter:  13  07:48:28  -6.62  -4.79  -456.145440    2      1      
iter:  14  07:50:47  -7.06  -4.90  -456.145494    2      1      
iter:  15  07:53:08  -7.53  -5.07  -456.145547    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887633, -61.248661, 0.005497) |e|*Ang

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

Kinetic:       +786.714814
Potential:     -746.678030
External:        +0.000000
XC:            -515.427643
Entropy (-ST):   -0.338874
Local:          +19.414750
--------------------------
Free energy:   -456.314984
Extrapolated:  -456.145547

Fermi level: -6.46202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78270    0.21358
  0   319     -6.60647    0.17981
  0   320     -6.51042    0.13749
  0   321     -6.49107    0.12714

  1   318     -6.78274    0.42716
  1   319     -6.62939    0.37425
  1   320     -6.51256    0.27721
  1   321     -6.15847    0.02038



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41797
  1 Sn   -0.00000    0.00471   -2.45122
  2 Sn   -0.00000    0.01026    1.42714
  3 O    -2.38324   -0.00093   -0.70567
  4 O     2.38324   -0.00093   -0.70567
  5 O     0.00000   -0.00797    0.04121
  6 O     0.00000   -0.00352    0.36312
  7 Sn    0.00000   -0.00159    0.69270
  8 Sn   -0.00000    0.01676    0.16257
  9 O    -0.93913    0.08795    0.05000
 10 O     0.93913    0.08795    0.05000
 11 O     0.00000   -0.00360   -0.36827
 12 O    -0.00000    0.00869    0.35356
 13 Sn    0.00000   -0.48539    0.01171
 14 Sn    0.00000   -0.00595    0.12257
 15 O     0.04161    0.04179   -0.03269
 16 O    -0.04161    0.04179   -0.03269
 17 O     0.00000   -0.01555    1.08553
 18 O    -0.00000    0.00094   -0.09573
 19 Sn   -0.00000    0.01962   -0.09152
 20 Ir   -0.00000    0.11090   -3.81490
 21 O     0.13471   -0.11769    0.68032
 22 O    -0.13471   -0.11769    0.68032
 23 O     0.00000   -0.04662    0.10117
 24 O    -0.00000    0.00053    1.38104
 25 Sn    0.00000   -0.01568   -2.41284
 26 Sn    0.00000   -0.00184    1.38187
 27 O    -2.40561   -0.02182   -0.72311
 28 O     2.40561   -0.02182   -0.72311
 29 O     0.00000   -0.00220   -0.00287
 30 O     0.00000   -0.00222    0.41588
 31 Sn    0.00000   -0.01775    0.69818
 32 Sn    0.00000   -0.07050    0.11685
 33 O    -0.99608   -0.08841    0.04552
 34 O     0.99608   -0.08841    0.04552
 35 O     0.00000   -0.07315   -0.48831
 36 O     0.00000   -0.02726   -0.05038
 37 Sn   -0.00000    0.48457    0.00677
 38 Sn   -0.00000    0.07500    0.09360
 39 O     0.05520   -0.03317   -0.04573
 40 O    -0.05520   -0.03317   -0.04573
 41 O     0.00000   -0.01582   -0.12950
 42 O     0.00000    0.00349   -0.07330
 43 Sn    0.00000   -0.00955   -0.00005
 44 Sn    0.00000   -0.07555   -0.09873
 45 O     0.12419    0.09864    0.67177
 46 O    -0.12419    0.09864    0.67177
 47 O    -0.00000    0.00794    0.03118
 48 O     0.00000   -0.00262    1.42087
 49 Sn   -0.00000    0.01094   -2.41497
 50 Sn    0.00000   -0.00833    1.42062
 51 O    -2.40529    0.02279   -0.72211
 52 O     2.40529    0.02279   -0.72211
 53 O    -0.00000    0.00940    0.04931
 54 O    -0.00000    0.00555    0.36488
 55 Sn   -0.00000    0.01992    0.71782
 56 Sn   -0.00000    0.04108    0.13049
 57 O    -0.98361   -0.01627    0.07223
 58 O     0.98361   -0.01627    0.07223
 59 O    -0.00000    0.05115   -0.40883
 60 O    -0.00000    0.00587   -0.03952
 61 Sn   -0.00000    0.00683    0.08950
 62 Sn    0.00000   -0.07154    0.08607
 63 O     0.00545   -0.00828   -0.04190
 64 O    -0.00545   -0.00828   -0.04190
 65 O    -0.00000    0.01217   -0.13340
 66 O     0.00000   -0.00575   -0.05886
 67 Sn    0.00000   -0.00421    0.02575
 68 Sn   -0.00000    0.08543    0.15970
 69 O     0.04825   -0.02378    0.01735
 70 O    -0.04825   -0.02378    0.01735
 71 O    -0.00000    0.02133    0.06683
 72 N     0.00000   -0.51698   -0.02691
 73 N    -0.00000    0.84331   -0.23148
 74 O     0.00000   -0.25787    0.12497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.404875   25.914203    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.260325   25.941363    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.927457   25.927704    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:57:50  -2.24   +inf  -456.159859    4      1      
iter:   2  08:00:12  -3.14  -3.45  -456.154736    3      1      
iter:   3  08:02:34  -3.22  -3.56  -456.152592    4      1      
iter:   4  08:04:54  -3.89  -3.65  -456.148550    3      1      
iter:   5  08:07:16  -4.45  -3.90  -456.148634    3      1      
iter:   6  08:09:35  -4.46  -4.12  -456.147792    3      1      
iter:   7  08:11:55  -4.58  -4.15  -456.148136    3      1      
iter:   8  08:14:17  -5.19  -4.36  -456.148070    3      1      
iter:   9  08:16:37  -5.88  -4.46  -456.148243    2      1      
iter:  10  08:18:59  -6.23  -4.52  -456.147943    3      1      
iter:  11  08:21:19  -6.20  -4.53  -456.148282    2      1      
iter:  12  08:23:39  -6.50  -4.75  -456.148153    2      1      
iter:  13  08:25:59  -6.77  -4.88  -456.148139    2      1      
iter:  14  08:28:20  -7.13  -5.08  -456.148149    2      1      
iter:  15  08:30:41  -7.43  -5.20  -456.148190    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887617, -60.788089, 0.007889) |e|*Ang

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

Kinetic:       +786.849618
Potential:     -746.787703
External:        +0.000000
XC:            -515.453630
Entropy (-ST):   -0.338697
Local:          +19.412875
--------------------------
Free energy:   -456.317538
Extrapolated:  -456.148190

Fermi level: -6.45995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.78056    0.21357
  0   319     -6.60449    0.17984
  0   320     -6.50841    0.13752
  0   321     -6.48886    0.12706

  1   318     -6.78059    0.42714
  1   319     -6.62742    0.37431
  1   320     -6.51055    0.27727
  1   321     -6.15586    0.02027



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41830
  1 Sn   -0.00000    0.00472   -2.45068
  2 Sn   -0.00000    0.01026    1.42833
  3 O    -2.38305   -0.00093   -0.70529
  4 O     2.38305   -0.00093   -0.70529
  5 O     0.00000   -0.00798    0.04115
  6 O     0.00000   -0.00352    0.36312
  7 Sn    0.00000   -0.00159    0.69273
  8 Sn   -0.00000    0.01676    0.16263
  9 O    -0.93914    0.08795    0.05005
 10 O     0.93914    0.08795    0.05005
 11 O     0.00000   -0.00361   -0.36821
 12 O    -0.00000    0.00869    0.35359
 13 Sn    0.00000   -0.48508    0.01176
 14 Sn    0.00000   -0.00595    0.12256
 15 O     0.04154    0.04169   -0.03260
 16 O    -0.04154    0.04169   -0.03260
 17 O     0.00000   -0.01591    1.08669
 18 O    -0.00000    0.00076   -0.09566
 19 Sn   -0.00000    0.02023   -0.09306
 20 Ir   -0.00000    0.11131   -3.81393
 21 O     0.13462   -0.11801    0.67906
 22 O    -0.13462   -0.11801    0.67906
 23 O     0.00000   -0.04660    0.09984
 24 O    -0.00000    0.00053    1.38136
 25 Sn    0.00000   -0.01568   -2.41230
 26 Sn    0.00000   -0.00184    1.38305
 27 O    -2.40541   -0.02182   -0.72272
 28 O     2.40541   -0.02182   -0.72272
 29 O     0.00000   -0.00219   -0.00291
 30 O     0.00000   -0.00223    0.41588
 31 Sn    0.00000   -0.01774    0.69820
 32 Sn    0.00000   -0.07048    0.11677
 33 O    -0.99609   -0.08841    0.04557
 34 O     0.99609   -0.08841    0.04557
 35 O     0.00000   -0.07314   -0.48823
 36 O     0.00000   -0.02723   -0.05020
 37 Sn   -0.00000    0.48433    0.00682
 38 Sn   -0.00000    0.07486    0.09340
 39 O     0.05516   -0.03310   -0.04569
 40 O    -0.05516   -0.03310   -0.04569
 41 O     0.00000   -0.01561   -0.12911
 42 O     0.00000    0.00375   -0.07315
 43 Sn    0.00000   -0.01009   -0.00158
 44 Sn    0.00000   -0.07710   -0.10218
 45 O     0.12408    0.09860    0.66969
 46 O    -0.12408    0.09860    0.66969
 47 O    -0.00000    0.00850    0.03031
 48 O     0.00000   -0.00262    1.42120
 49 Sn   -0.00000    0.01093   -2.41442
 50 Sn    0.00000   -0.00833    1.42181
 51 O    -2.40510    0.02279   -0.72171
 52 O     2.40510    0.02279   -0.72171
 53 O    -0.00000    0.00939    0.04928
 54 O    -0.00000    0.00556    0.36488
 55 Sn   -0.00000    0.01992    0.71791
 56 Sn   -0.00000    0.04106    0.13040
 57 O    -0.98363   -0.01627    0.07230
 58 O     0.98363   -0.01627    0.07230
 59 O    -0.00000    0.05114   -0.40875
 60 O    -0.00000    0.00584   -0.03933
 61 Sn   -0.00000    0.00677    0.08916
 62 Sn    0.00000   -0.07140    0.08586
 63 O     0.00541   -0.00826   -0.04180
 64 O    -0.00541   -0.00826   -0.04180
 65 O    -0.00000    0.01204   -0.13253
 66 O     0.00000   -0.00588   -0.05838
 67 Sn    0.00000   -0.00435    0.02381
 68 Sn   -0.00000    0.08620    0.15275
 69 O     0.04839   -0.02337    0.01695
 70 O    -0.04839   -0.02337    0.01695
 71 O    -0.00000    0.02058    0.06615
 72 N     0.00000   -0.39963    0.04433
 73 N    -0.00000    0.71376   -0.18665
 74 O     0.00000   -0.29976    0.12862

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.421026   25.908224    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.277810   25.956580    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.910160   25.963771    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:35:26  -2.25   +inf  -456.160786    4      1      
iter:   2  08:37:46  -3.15  -3.47  -456.156794    3      1      
iter:   3  08:40:06  -3.21  -3.59  -456.150811    3      1      
iter:   4  08:42:26  -4.09  -3.89  -456.150117    3      1      
iter:   5  08:44:46  -4.22  -4.04  -456.150517    3      1      
iter:   6  08:47:08  -4.52  -4.02  -456.149189    3      1      
iter:   7  08:49:29  -4.81  -4.14  -456.149818    3      1      
iter:   8  08:51:49  -5.22  -4.38  -456.149709    2      1      
iter:   9  08:54:10  -5.91  -4.47  -456.149774    2      1      
iter:  10  08:56:31  -5.96  -4.52  -456.149962    2      1      
iter:  11  08:58:52  -6.30  -4.70  -456.149645    3      1      
iter:  12  09:01:14  -6.61  -4.73  -456.149914    2      1      
iter:  13  09:03:34  -7.10  -4.85  -456.149749    2      1      
iter:  14  09:05:54  -7.26  -5.05  -456.149767    2      1      
iter:  15  09:08:14  -7.41  -5.15  -456.149822    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887623, -60.282510, 0.009751) |e|*Ang

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

Kinetic:       +786.898893
Potential:     -746.831032
External:        +0.000000
XC:            -515.462992
Entropy (-ST):   -0.338552
Local:          +19.414584
--------------------------
Free energy:   -456.319098
Extrapolated:  -456.149822

Fermi level: -6.45851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.77903    0.21356
  0   319     -6.60318    0.17989
  0   320     -6.50702    0.13754
  0   321     -6.48724    0.12696

  1   318     -6.77906    0.42713
  1   319     -6.62612    0.37439
  1   320     -6.50915    0.27731
  1   321     -6.15390    0.02017



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41821
  1 Sn   -0.00000    0.00472   -2.45059
  2 Sn   -0.00000    0.01026    1.42806
  3 O    -2.38324   -0.00093   -0.70542
  4 O     2.38324   -0.00093   -0.70542
  5 O     0.00000   -0.00797    0.04119
  6 O     0.00000   -0.00352    0.36313
  7 Sn    0.00000   -0.00158    0.69262
  8 Sn   -0.00000    0.01676    0.16263
  9 O    -0.93914    0.08795    0.05001
 10 O     0.93914    0.08795    0.05001
 11 O     0.00000   -0.00361   -0.36822
 12 O    -0.00000    0.00871    0.35354
 13 Sn    0.00000   -0.48473    0.01182
 14 Sn    0.00000   -0.00593    0.12245
 15 O     0.04152    0.04161   -0.03262
 16 O    -0.04152    0.04161   -0.03262
 17 O     0.00000   -0.01624    1.08710
 18 O    -0.00000    0.00065   -0.09572
 19 Sn   -0.00000    0.02074   -0.09282
 20 Ir   -0.00000    0.11175   -3.81016
 21 O     0.13477   -0.11856    0.67916
 22 O    -0.13477   -0.11856    0.67916
 23 O     0.00000   -0.04650    0.09955
 24 O    -0.00000    0.00053    1.38127
 25 Sn    0.00000   -0.01568   -2.41222
 26 Sn    0.00000   -0.00184    1.38278
 27 O    -2.40560   -0.02182   -0.72285
 28 O     2.40560   -0.02182   -0.72285
 29 O     0.00000   -0.00219   -0.00286
 30 O     0.00000   -0.00223    0.41590
 31 Sn    0.00000   -0.01775    0.69810
 32 Sn    0.00000   -0.07049    0.11665
 33 O    -0.99609   -0.08840    0.04553
 34 O     0.99609   -0.08840    0.04553
 35 O     0.00000   -0.07312   -0.48821
 36 O     0.00000   -0.02721   -0.05015
 37 Sn   -0.00000    0.48403    0.00691
 38 Sn   -0.00000    0.07474    0.09315
 39 O     0.05517   -0.03305   -0.04570
 40 O    -0.05517   -0.03305   -0.04570
 41 O     0.00000   -0.01537   -0.12894
 42 O     0.00000    0.00395   -0.07309
 43 Sn    0.00000   -0.01035   -0.00147
 44 Sn    0.00000   -0.07878   -0.10210
 45 O     0.12408    0.09904    0.66908
 46 O    -0.12408    0.09904    0.66908
 47 O    -0.00000    0.00886    0.03019
 48 O     0.00000   -0.00262    1.42111
 49 Sn   -0.00000    0.01093   -2.41433
 50 Sn    0.00000   -0.00833    1.42154
 51 O    -2.40529    0.02279   -0.72184
 52 O     2.40529    0.02279   -0.72184
 53 O    -0.00000    0.00939    0.04932
 54 O    -0.00000    0.00556    0.36490
 55 Sn   -0.00000    0.01992    0.71780
 56 Sn   -0.00000    0.04107    0.13027
 57 O    -0.98363   -0.01627    0.07228
 58 O     0.98363   -0.01627    0.07228
 59 O    -0.00000    0.05112   -0.40874
 60 O    -0.00000    0.00582   -0.03926
 61 Sn   -0.00000    0.00673    0.08901
 62 Sn    0.00000   -0.07129    0.08557
 63 O     0.00543   -0.00824   -0.04174
 64 O    -0.00543   -0.00824   -0.04174
 65 O    -0.00000    0.01183   -0.13204
 66 O     0.00000   -0.00599   -0.05820
 67 Sn    0.00000   -0.00464    0.02348
 68 Sn   -0.00000    0.08717    0.14872
 69 O     0.04814   -0.02316    0.01753
 70 O    -0.04814   -0.02316    0.01753
 71 O    -0.00000    0.02007    0.06641
 72 N     0.00000   -0.31026    0.05304
 73 N    -0.00000    0.60319   -0.30143
 74 O     0.00000   -0.35245    0.14160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.437775   25.902253    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.296247   25.971422    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.891726   25.999270    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:58  -2.23   +inf  -456.162333    4      1      
iter:   2  09:15:20  -3.13  -3.47  -456.157192    3      1      
iter:   3  09:17:40  -3.19  -3.57  -456.154098    4      1      
iter:   4  09:20:01  -3.90  -3.67  -456.150415    3      1      
iter:   5  09:22:21  -4.46  -3.90  -456.150715    3      1      
iter:   6  09:24:42  -4.46  -4.10  -456.149905    3      1      
iter:   7  09:27:05  -4.57  -4.17  -456.150198    3      1      
iter:   8  09:29:26  -5.22  -4.37  -456.150137    2      1      
iter:   9  09:31:46  -5.88  -4.47  -456.150298    2      1      
iter:  10  09:34:08  -6.19  -4.53  -456.149983    3      1      
iter:  11  09:36:29  -6.17  -4.54  -456.150328    2      1      
iter:  12  09:38:50  -6.57  -4.77  -456.150224    2      1      
iter:  13  09:41:12  -6.82  -4.89  -456.150197    2      1      
iter:  14  09:43:33  -7.17  -5.13  -456.150200    2      1      
iter:  15  09:45:53  -7.43  -5.19  -456.150251    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887642, -59.715677, 0.011206) |e|*Ang

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

Kinetic:       +786.922253
Potential:     -746.851143
External:        +0.000000
XC:            -515.468500
Entropy (-ST):   -0.338334
Local:          +19.416306
--------------------------
Free energy:   -456.319418
Extrapolated:  -456.150251

Fermi level: -6.45714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.77782    0.21358
  0   319     -6.60184    0.17990
  0   320     -6.50564    0.13754
  0   321     -6.48591    0.12698

  1   318     -6.77785    0.42716
  1   319     -6.62478    0.37441
  1   320     -6.50777    0.27730
  1   321     -6.15215    0.02010



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41837
  1 Sn   -0.00000    0.00472   -2.45060
  2 Sn   -0.00000    0.01026    1.42841
  3 O    -2.38306   -0.00093   -0.70527
  4 O     2.38306   -0.00093   -0.70527
  5 O     0.00000   -0.00798    0.04118
  6 O     0.00000   -0.00352    0.36318
  7 Sn    0.00000   -0.00158    0.69264
  8 Sn   -0.00000    0.01676    0.16267
  9 O    -0.93914    0.08793    0.05006
 10 O     0.93914    0.08793    0.05006
 11 O     0.00000   -0.00361   -0.36815
 12 O    -0.00000    0.00871    0.35353
 13 Sn    0.00000   -0.48435    0.01199
 14 Sn    0.00000   -0.00594    0.12245
 15 O     0.04148    0.04151   -0.03256
 16 O    -0.04148    0.04151   -0.03256
 17 O     0.00000   -0.01657    1.08798
 18 O    -0.00000    0.00051   -0.09575
 19 Sn   -0.00000    0.02124   -0.09223
 20 Ir   -0.00000    0.11212   -3.80606
 21 O     0.13465   -0.11874    0.67928
 22 O    -0.13465   -0.11874    0.67928
 23 O     0.00000   -0.04666    0.09911
 24 O    -0.00000    0.00053    1.38143
 25 Sn    0.00000   -0.01568   -2.41222
 26 Sn    0.00000   -0.00184    1.38312
 27 O    -2.40542   -0.02182   -0.72270
 28 O     2.40542   -0.02182   -0.72270
 29 O     0.00000   -0.00218   -0.00287
 30 O     0.00000   -0.00223    0.41595
 31 Sn    0.00000   -0.01775    0.69812
 32 Sn    0.00000   -0.07051    0.11660
 33 O    -0.99609   -0.08839    0.04558
 34 O     0.99609   -0.08839    0.04558
 35 O     0.00000   -0.07310   -0.48814
 36 O     0.00000   -0.02717   -0.05007
 37 Sn   -0.00000    0.48371    0.00709
 38 Sn   -0.00000    0.07464    0.09305
 39 O     0.05515   -0.03299   -0.04567
 40 O    -0.05515   -0.03299   -0.04567
 41 O     0.00000   -0.01516   -0.12883
 42 O    -0.00000    0.00414   -0.07302
 43 Sn    0.00000   -0.01078   -0.00141
 44 Sn    0.00000   -0.08031   -0.10257
 45 O     0.12391    0.09894    0.66826
 46 O    -0.12391    0.09894    0.66826
 47 O    -0.00000    0.00926    0.03000
 48 O     0.00000   -0.00262    1.42127
 49 Sn   -0.00000    0.01093   -2.41434
 50 Sn    0.00000   -0.00833    1.42189
 51 O    -2.40511    0.02279   -0.72169
 52 O     2.40511    0.02279   -0.72169
 53 O    -0.00000    0.00939    0.04931
 54 O    -0.00000    0.00556    0.36495
 55 Sn   -0.00000    0.01992    0.71781
 56 Sn   -0.00000    0.04109    0.13022
 57 O    -0.98364   -0.01626    0.07234
 58 O     0.98364   -0.01626    0.07234
 59 O    -0.00000    0.05110   -0.40868
 60 O    -0.00000    0.00578   -0.03916
 61 Sn   -0.00000    0.00670    0.08884
 62 Sn    0.00000   -0.07118    0.08545
 63 O     0.00540   -0.00821   -0.04168
 64 O    -0.00540   -0.00821   -0.04168
 65 O    -0.00000    0.01167   -0.13157
 66 O     0.00000   -0.00608   -0.05793
 67 Sn    0.00000   -0.00480    0.02314
 68 Sn   -0.00000    0.08827    0.14507
 69 O     0.04809   -0.02285    0.01801
 70 O    -0.04809   -0.02285    0.01801
 71 O    -0.00000    0.01968    0.06664
 72 N     0.00000   -0.23229    0.07232
 73 N    -0.00000    0.51234   -0.27277
 74 O     0.00000   -0.26439    0.13265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.454338   25.896787    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.314966   25.986072    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.871740   26.033919    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:50:38  -2.23   +inf  -456.167315    4      1      
iter:   2  09:53:00  -3.13  -3.38  -456.159487    2      1      
iter:   3  09:55:21  -3.27  -3.48  -456.160083    4      1      
iter:   4  09:57:42  -3.65  -3.49  -456.153170    3      1      
iter:   5  10:00:04  -4.50  -3.89  -456.152163    2      1      
iter:   6  10:02:25  -4.48  -4.06  -456.151611    3      1      
iter:   7  10:04:46  -4.57  -4.13  -456.151834    3      1      
iter:   8  10:07:07  -5.19  -4.32  -456.151904    3      1      
iter:   9  10:09:27  -5.92  -4.43  -456.151834    2      1      
iter:  10  10:11:48  -5.98  -4.47  -456.152285    2      1      
iter:  11  10:14:09  -6.41  -4.56  -456.151975    3      1      
iter:  12  10:16:29  -6.61  -4.71  -456.151872    2      1      
iter:  13  10:18:48  -6.97  -4.97  -456.151857    2      1      
iter:  14  10:21:07  -7.22  -5.02  -456.151905    2      1      
iter:  15  10:23:26  -7.38  -5.29  -456.151903    2      1      
iter:  16  10:25:47  -7.69  -5.40  -456.151890    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887652, -59.108106, 0.012776) |e|*Ang

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

Kinetic:       +787.054517
Potential:     -746.949759
External:        +0.000000
XC:            -515.501838
Entropy (-ST):   -0.338253
Local:          +19.414317
--------------------------
Free energy:   -456.321017
Extrapolated:  -456.151890

Fermi level: -6.45612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.77642    0.21354
  0   319     -6.60098    0.17995
  0   320     -6.50475    0.13761
  0   321     -6.48454    0.12679

  1   318     -6.77645    0.42709
  1   319     -6.62393    0.37451
  1   320     -6.50687    0.27743
  1   321     -6.15051    0.01998



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41836
  1 Sn   -0.00000    0.00472   -2.45045
  2 Sn   -0.00000    0.01026    1.42851
  3 O    -2.38333   -0.00093   -0.70526
  4 O     2.38333   -0.00093   -0.70526
  5 O     0.00000   -0.00798    0.04122
  6 O     0.00000   -0.00352    0.36321
  7 Sn    0.00000   -0.00158    0.69242
  8 Sn   -0.00000    0.01677    0.16256
  9 O    -0.93912    0.08793    0.05004
 10 O     0.93912    0.08793    0.05004
 11 O     0.00000   -0.00361   -0.36807
 12 O    -0.00000    0.00872    0.35365
 13 Sn    0.00000   -0.48393    0.01198
 14 Sn    0.00000   -0.00593    0.12234
 15 O     0.04142    0.04142   -0.03255
 16 O    -0.04142    0.04142   -0.03255
 17 O     0.00000   -0.01688    1.08855
 18 O    -0.00000    0.00044   -0.09602
 19 Sn   -0.00000    0.02167   -0.09141
 20 Ir   -0.00000    0.11244   -3.80124
 21 O     0.13432   -0.11939    0.67991
 22 O    -0.13432   -0.11939    0.67991
 23 O     0.00000   -0.04709    0.09880
 24 O    -0.00000    0.00053    1.38142
 25 Sn    0.00000   -0.01568   -2.41207
 26 Sn    0.00000   -0.00184    1.38322
 27 O    -2.40570   -0.02182   -0.72270
 28 O     2.40570   -0.02182   -0.72270
 29 O     0.00000   -0.00218   -0.00282
 30 O     0.00000   -0.00223    0.41598
 31 Sn    0.00000   -0.01775    0.69792
 32 Sn    0.00000   -0.07052    0.11639
 33 O    -0.99607   -0.08839    0.04557
 34 O     0.99607   -0.08839    0.04557
 35 O     0.00000   -0.07309   -0.48806
 36 O     0.00000   -0.02716   -0.04993
 37 Sn   -0.00000    0.48343    0.00705
 38 Sn   -0.00000    0.07453    0.09287
 39 O     0.05514   -0.03292   -0.04563
 40 O    -0.05514   -0.03292   -0.04563
 41 O     0.00000   -0.01495   -0.12864
 42 O    -0.00000    0.00434   -0.07305
 43 Sn    0.00000   -0.01127   -0.00172
 44 Sn    0.00000   -0.08181   -0.10373
 45 O     0.12389    0.09897    0.66711
 46 O    -0.12389    0.09897    0.66711
 47 O    -0.00000    0.00977    0.02982
 48 O     0.00000   -0.00262    1.42125
 49 Sn   -0.00000    0.01093   -2.41419
 50 Sn    0.00000   -0.00833    1.42198
 51 O    -2.40539    0.02279   -0.72168
 52 O     2.40539    0.02279   -0.72168
 53 O    -0.00000    0.00938    0.04937
 54 O    -0.00000    0.00556    0.36498
 55 Sn   -0.00000    0.01993    0.71761
 56 Sn   -0.00000    0.04109    0.13001
 57 O    -0.98362   -0.01626    0.07234
 58 O     0.98362   -0.01626    0.07234
 59 O    -0.00000    0.05109   -0.40861
 60 O    -0.00000    0.00575   -0.03901
 61 Sn   -0.00000    0.00664    0.08848
 62 Sn    0.00000   -0.07108    0.08522
 63 O     0.00536   -0.00820   -0.04161
 64 O    -0.00536   -0.00820   -0.04161
 65 O    -0.00000    0.01150   -0.13106
 66 O     0.00000   -0.00619   -0.05767
 67 Sn    0.00000   -0.00486    0.02213
 68 Sn   -0.00000    0.08977    0.14166
 69 O     0.04797   -0.02225    0.01815
 70 O    -0.04797   -0.02225    0.01815
 71 O    -0.00000    0.01951    0.06710
 72 N     0.00000   -0.17467    0.00755
 73 N    -0.00000    0.50530   -0.25144
 74 O     0.00000   -0.29943    0.07930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.471662   25.890929    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.334954   26.000606    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.850463   26.067791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:30:31  -2.22   +inf  -456.171203    4      1      
iter:   2  10:32:53  -3.13  -3.31  -456.159538    3      1      
iter:   3  10:35:14  -3.49  -3.41  -456.163128    4      1      
iter:   4  10:37:35  -3.52  -3.43  -456.154334    3      1      
iter:   5  10:39:56  -4.46  -3.86  -456.152860    3      1      
iter:   6  10:42:15  -4.39  -4.03  -456.152301    3      1      
iter:   7  10:44:35  -4.55  -4.12  -456.152536    3      1      
iter:   8  10:46:55  -5.17  -4.28  -456.152650    3      1      
iter:   9  10:49:16  -5.87  -4.41  -456.152598    2      1      
iter:  10  10:51:37  -5.92  -4.46  -456.152983    2      1      
iter:  11  10:53:57  -6.38  -4.57  -456.152675    3      1      
iter:  12  10:56:16  -6.59  -4.72  -456.152606    2      1      
iter:  13  10:58:36  -6.89  -4.96  -456.152561    2      1      
iter:  14  11:00:55  -7.21  -5.00  -456.152555    2      1      
iter:  15  11:03:16  -7.19  -5.11  -456.152602    2      1      
iter:  16  11:05:36  -7.65  -5.32  -456.152641    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887655, -58.443516, 0.014080) |e|*Ang

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

Kinetic:       +787.175538
Potential:     -747.041689
External:        +0.000000
XC:            -515.532495
Entropy (-ST):   -0.338034
Local:          +19.415021
--------------------------
Free energy:   -456.321659
Extrapolated:  -456.152641

Fermi level: -6.45471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.77530    0.21357
  0   319     -6.59958    0.17996
  0   320     -6.50328    0.13758
  0   321     -6.48325    0.12686

  1   318     -6.77533    0.42714
  1   319     -6.62254    0.37453
  1   320     -6.50540    0.27737
  1   321     -6.14882    0.01993



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41858
  1 Sn   -0.00000    0.00472   -2.45020
  2 Sn   -0.00000    0.01026    1.42921
  3 O    -2.38306   -0.00093   -0.70501
  4 O     2.38306   -0.00093   -0.70501
  5 O     0.00000   -0.00797    0.04118
  6 O     0.00000   -0.00352    0.36312
  7 Sn    0.00000   -0.00158    0.69256
  8 Sn   -0.00000    0.01677    0.16273
  9 O    -0.93916    0.08794    0.05003
 10 O     0.93916    0.08794    0.05003
 11 O     0.00000   -0.00360   -0.36817
 12 O    -0.00000    0.00874    0.35360
 13 Sn    0.00000   -0.48357    0.01223
 14 Sn    0.00000   -0.00597    0.12238
 15 O     0.04141    0.04140   -0.03253
 16 O    -0.04141    0.04140   -0.03253
 17 O     0.00000   -0.01725    1.08907
 18 O    -0.00000    0.00039   -0.09596
 19 Sn   -0.00000    0.02218   -0.09092
 20 Ir   -0.00000    0.11306   -3.79689
 21 O     0.13432   -0.11959    0.68011
 22 O    -0.13432   -0.11959    0.68011
 23 O     0.00000   -0.04713    0.09879
 24 O    -0.00000    0.00053    1.38164
 25 Sn    0.00000   -0.01569   -2.41182
 26 Sn    0.00000   -0.00184    1.38391
 27 O    -2.40542   -0.02182   -0.72245
 28 O     2.40542   -0.02182   -0.72245
 29 O     0.00000   -0.00218   -0.00285
 30 O     0.00000   -0.00223    0.41589
 31 Sn    0.00000   -0.01776    0.69804
 32 Sn    0.00000   -0.07053    0.11641
 33 O    -0.99611   -0.08839    0.04556
 34 O     0.99611   -0.08839    0.04556
 35 O     0.00000   -0.07308   -0.48812
 36 O     0.00000   -0.02714   -0.04992
 37 Sn   -0.00000    0.48313    0.00718
 38 Sn   -0.00000    0.07444    0.09270
 39 O     0.05514   -0.03290   -0.04562
 40 O    -0.05514   -0.03290   -0.04562
 41 O     0.00000   -0.01481   -0.12851
 42 O    -0.00000    0.00451   -0.07311
 43 Sn    0.00000   -0.01164   -0.00155
 44 Sn    0.00000   -0.08343   -0.10393
 45 O     0.12384    0.09903    0.66642
 46 O    -0.12384    0.09903    0.66642
 47 O    -0.00000    0.01008    0.02981
 48 O     0.00000   -0.00261    1.42148
 49 Sn   -0.00000    0.01093   -2.41393
 50 Sn    0.00000   -0.00833    1.42268
 51 O    -2.40512    0.02280   -0.72144
 52 O     2.40512    0.02280   -0.72144
 53 O    -0.00000    0.00938    0.04934
 54 O    -0.00000    0.00556    0.36489
 55 Sn   -0.00000    0.01993    0.71778
 56 Sn   -0.00000    0.04110    0.13003
 57 O    -0.98366   -0.01627    0.07234
 58 O     0.98366   -0.01627    0.07234
 59 O    -0.00000    0.05107   -0.40868
 60 O    -0.00000    0.00572   -0.03902
 61 Sn   -0.00000    0.00662    0.08845
 62 Sn    0.00000   -0.07095    0.08500
 63 O     0.00537   -0.00821   -0.04157
 64 O    -0.00537   -0.00821   -0.04157
 65 O    -0.00000    0.01138   -0.13069
 66 O     0.00000   -0.00632   -0.05768
 67 Sn    0.00000   -0.00504    0.02178
 68 Sn   -0.00000    0.09108    0.13859
 69 O     0.04779   -0.02201    0.01865
 70 O    -0.04779   -0.02201    0.01865
 71 O    -0.00000    0.01913    0.06744
 72 N     0.00000   -0.14490    0.03622
 73 N    -0.00000    0.39596   -0.23382
 74 O     0.00000   -0.37440    0.17535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.488838   25.884947    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.354361   26.015446    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.830236   26.102300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:10:21  -2.22   +inf  -456.166686    4      1      
iter:   2  11:12:42  -3.13  -3.46  -456.163172    3      1      
iter:   3  11:15:04  -3.20  -3.59  -456.152440    3      1      
iter:   4  11:17:26  -3.80  -3.59  -456.155955    3      1      
iter:   5  11:19:47  -4.47  -3.90  -456.154823    3      1      
iter:   6  11:22:09  -4.44  -4.13  -456.154358    3      1      
iter:   7  11:24:31  -4.55  -4.20  -456.154487    3      1      
iter:   8  11:26:53  -5.21  -4.40  -456.154431    2      1      
iter:   9  11:29:15  -5.81  -4.50  -456.154350    2      1      
iter:  10  11:31:35  -5.99  -4.53  -456.154856    2      1      
iter:  11  11:33:56  -6.27  -4.56  -456.154492    3      1      
iter:  12  11:36:17  -6.66  -4.80  -456.154512    2      1      
iter:  13  11:38:36  -6.76  -4.91  -456.154416    2      1      
iter:  14  11:40:58  -7.34  -5.04  -456.154433    2      1      
iter:  15  11:43:20  -7.10  -5.12  -456.154486    2      1      
iter:  16  11:45:39  -7.95  -5.39  -456.154481    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887665, -57.790535, 0.016007) |e|*Ang

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

Kinetic:       +787.103204
Potential:     -746.988886
External:        +0.000000
XC:            -515.515799
Entropy (-ST):   -0.337878
Local:          +19.415938
--------------------------
Free energy:   -456.323420
Extrapolated:  -456.154481

Fermi level: -6.45324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.77384    0.21357
  0   319     -6.59818    0.17998
  0   320     -6.50186    0.13760
  0   321     -6.48168    0.12680

  1   318     -6.77387    0.42714
  1   319     -6.62115    0.37457
  1   320     -6.50396    0.27740
  1   321     -6.14695    0.01985



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41850
  1 Sn   -0.00000    0.00472   -2.45045
  2 Sn   -0.00000    0.01026    1.42862
  3 O    -2.38317   -0.00093   -0.70535
  4 O     2.38317   -0.00093   -0.70535
  5 O     0.00000   -0.00798    0.04103
  6 O     0.00000   -0.00353    0.36311
  7 Sn    0.00000   -0.00157    0.69239
  8 Sn   -0.00000    0.01677    0.16267
  9 O    -0.93915    0.08792    0.04992
 10 O     0.93915    0.08792    0.04992
 11 O     0.00000   -0.00361   -0.36819
 12 O    -0.00000    0.00875    0.35342
 13 Sn    0.00000   -0.48318    0.01231
 14 Sn    0.00000   -0.00597    0.12225
 15 O     0.04136    0.04126   -0.03267
 16 O    -0.04136    0.04126   -0.03267
 17 O     0.00000   -0.01770    1.08942
 18 O    -0.00000    0.00025   -0.09615
 19 Sn   -0.00000    0.02256   -0.09086
 20 Ir   -0.00000    0.11436   -3.79308
 21 O     0.13461   -0.11979    0.67960
 22 O    -0.13461   -0.11979    0.67960
 23 O     0.00000   -0.04696    0.09825
 24 O    -0.00000    0.00053    1.38156
 25 Sn    0.00000   -0.01568   -2.41207
 26 Sn    0.00000   -0.00184    1.38332
 27 O    -2.40553   -0.02182   -0.72279
 28 O     2.40553   -0.02182   -0.72279
 29 O     0.00000   -0.00217   -0.00300
 30 O     0.00000   -0.00223    0.41589
 31 Sn    0.00000   -0.01777    0.69787
 32 Sn    0.00000   -0.07056    0.11626
 33 O    -0.99609   -0.08837    0.04545
 34 O     0.99609   -0.08837    0.04545
 35 O     0.00000   -0.07305   -0.48815
 36 O     0.00000   -0.02710   -0.04997
 37 Sn   -0.00000    0.48276    0.00734
 38 Sn   -0.00000    0.07433    0.09253
 39 O     0.05513   -0.03282   -0.04578
 40 O    -0.05513   -0.03282   -0.04578
 41 O     0.00000   -0.01453   -0.12854
 42 O    -0.00000    0.00470   -0.07307
 43 Sn    0.00000   -0.01187   -0.00123
 44 Sn    0.00000   -0.08496   -0.10340
 45 O     0.12370    0.09921    0.66591
 46 O    -0.12370    0.09921    0.66591
 47 O    -0.00000    0.01036    0.02971
 48 O     0.00000   -0.00262    1.42140
 49 Sn   -0.00000    0.01093   -2.41418
 50 Sn    0.00000   -0.00833    1.42209
 51 O    -2.40522    0.02279   -0.72177
 52 O     2.40522    0.02279   -0.72177
 53 O    -0.00000    0.00938    0.04919
 54 O    -0.00000    0.00556    0.36489
 55 Sn   -0.00000    0.01993    0.71757
 56 Sn   -0.00000    0.04113    0.12988
 57 O    -0.98366   -0.01626    0.07224
 58 O     0.98366   -0.01626    0.07224
 59 O    -0.00000    0.05104   -0.40871
 60 O    -0.00000    0.00569   -0.03904
 61 Sn   -0.00000    0.00660    0.08833
 62 Sn    0.00000   -0.07084    0.08485
 63 O     0.00536   -0.00817   -0.04163
 64 O    -0.00536   -0.00817   -0.04163
 65 O    -0.00000    0.01112   -0.13041
 66 O     0.00000   -0.00641   -0.05741
 67 Sn    0.00000   -0.00527    0.02146
 68 Sn   -0.00000    0.09196    0.13500
 69 O     0.04765   -0.02196    0.01910
 70 O    -0.04765   -0.02196    0.01910
 71 O    -0.00000    0.01852    0.06757
 72 N     0.00000   -0.00646    0.04297
 73 N    -0.00000    0.37085   -0.31442
 74 O     0.00000   -0.23045    0.22082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.506822   25.878907    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.374807   26.028890    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.809038   26.136220    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:50:23  -2.21   +inf  -456.169652    4      1      
iter:   2  11:52:43  -3.11  -3.47  -456.166515    3      1      
iter:   3  11:55:06  -3.22  -3.58  -456.155046    3      1      
iter:   4  11:57:26  -3.70  -3.53  -456.158863    3      1      
iter:   5  11:59:47  -4.47  -3.91  -456.157821    3      1      
iter:   6  12:02:07  -4.43  -4.13  -456.157454    3      1      
iter:   7  12:04:28  -4.54  -4.21  -456.157625    3      1      
iter:   8  12:06:51  -5.21  -4.41  -456.157511    2      1      
iter:   9  12:09:11  -5.80  -4.50  -456.157412    2      1      
iter:  10  12:11:32  -6.00  -4.53  -456.157949    2      1      
iter:  11  12:13:52  -6.21  -4.55  -456.157570    3      1      
iter:  12  12:16:13  -6.70  -4.81  -456.157584    2      1      
iter:  13  12:18:33  -6.76  -4.93  -456.157509    2      1      
iter:  14  12:20:53  -7.44  -5.04  -456.157525    2      1      

Converged after 14 iterations.

Dipole moment: (-61.887683, -57.100031, 0.017916) |e|*Ang

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

Kinetic:       +786.999197
Potential:     -746.911134
External:        +0.000000
XC:            -515.490333
Entropy (-ST):   -0.337802
Local:          +19.413645
--------------------------
Free energy:   -456.326426
Extrapolated:  -456.157525

Fermi level: -6.45182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.77209    0.21354
  0   319     -6.59687    0.18002
  0   320     -6.50049    0.13763
  0   321     -6.48012    0.12673

  1   318     -6.77210    0.42709
  1   319     -6.61984    0.37464
  1   320     -6.50260    0.27747
  1   321     -6.14514    0.01978



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41783
  1 Sn   -0.00000    0.00472   -2.45069
  2 Sn   -0.00000    0.01026    1.42796
  3 O    -2.38317   -0.00093   -0.70515
  4 O     2.38317   -0.00093   -0.70515
  5 O     0.00000   -0.00798    0.04152
  6 O     0.00000   -0.00352    0.36340
  7 Sn    0.00000   -0.00155    0.69244
  8 Sn   -0.00000    0.01675    0.16291
  9 O    -0.93910    0.08790    0.05001
 10 O     0.93910    0.08790    0.05001
 11 O     0.00000   -0.00360   -0.36813
 12 O    -0.00000    0.00880    0.35335
 13 Sn    0.00000   -0.48294    0.01261
 14 Sn    0.00000   -0.00607    0.12247
 15 O     0.04131    0.04130   -0.03264
 16 O    -0.04131    0.04130   -0.03264
 17 O     0.00000   -0.01820    1.08995
 18 O    -0.00000    0.00020   -0.09543
 19 Sn   -0.00000    0.02353   -0.09086
 20 Ir   -0.00000    0.11404   -3.79004
 21 O     0.13508   -0.11971    0.67938
 22 O    -0.13508   -0.11971    0.67938
 23 O     0.00000   -0.04625    0.09837
 24 O    -0.00000    0.00053    1.38090
 25 Sn    0.00000   -0.01569   -2.41232
 26 Sn    0.00000   -0.00184    1.38267
 27 O    -2.40553   -0.02181   -0.72258
 28 O     2.40553   -0.02181   -0.72258
 29 O     0.00000   -0.00217   -0.00252
 30 O     0.00000   -0.00222    0.41619
 31 Sn    0.00000   -0.01779    0.69785
 32 Sn    0.00000   -0.07058    0.11641
 33 O    -0.99604   -0.08835    0.04551
 34 O     0.99604   -0.08835    0.04551
 35 O     0.00000   -0.07303   -0.48808
 36 O     0.00000   -0.02709   -0.04990
 37 Sn   -0.00000    0.48245    0.00734
 38 Sn   -0.00000    0.07428    0.09249
 39 O     0.05501   -0.03275   -0.04576
 40 O    -0.05501   -0.03275   -0.04576
 41 O     0.00000   -0.01431   -0.12840
 42 O    -0.00000    0.00490   -0.07246
 43 Sn    0.00000   -0.01215   -0.00115
 44 Sn    0.00000   -0.08656   -0.10278
 45 O     0.12411    0.10007    0.66556
 46 O    -0.12411    0.10007    0.66556
 47 O    -0.00000    0.01029    0.02986
 48 O     0.00000   -0.00263    1.42074
 49 Sn   -0.00000    0.01093   -2.41444
 50 Sn    0.00000   -0.00833    1.42143
 51 O    -2.40523    0.02279   -0.72157
 52 O     2.40523    0.02279   -0.72157
 53 O    -0.00000    0.00937    0.04968
 54 O    -0.00000    0.00555    0.36518
 55 Sn   -0.00000    0.01993    0.71754
 56 Sn   -0.00000    0.04117    0.13002
 57 O    -0.98362   -0.01627    0.07232
 58 O     0.98362   -0.01627    0.07232
 59 O    -0.00000    0.05101   -0.40862
 60 O    -0.00000    0.00566   -0.03898
 61 Sn   -0.00000    0.00666    0.08821
 62 Sn    0.00000   -0.07068    0.08446
 63 O     0.00536   -0.00828   -0.04160
 64 O    -0.00536   -0.00828   -0.04160
 65 O    -0.00000    0.01091   -0.13025
 66 O     0.00000   -0.00657   -0.05785
 67 Sn    0.00000   -0.00591    0.02163
 68 Sn   -0.00000    0.09296    0.13229
 69 O     0.04754   -0.02244    0.01995
 70 O    -0.04754   -0.02244    0.01995
 71 O    -0.00000    0.01778    0.06766
 72 N     0.00000   -0.04778    0.07019
 73 N    -0.00000    0.23646   -0.22909
 74 O     0.00000   -0.19316    0.19366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.524083   25.873393    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.394976   26.043543    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.786660   26.169375    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:25:36  -2.22   +inf  -456.175544    4      1      
iter:   2  12:27:57  -3.14  -3.37  -456.165558    3      1      
iter:   3  12:30:16  -3.34  -3.47  -456.167075    4      1      
iter:   4  12:32:37  -3.55  -3.44  -456.158543    3      1      
iter:   5  12:34:59  -4.49  -3.90  -456.157435    3      1      
iter:   6  12:37:18  -4.43  -4.05  -456.157132    3      1      
iter:   7  12:39:40  -4.57  -4.16  -456.157105    3      1      
iter:   8  12:42:03  -5.17  -4.33  -456.157310    3      1      
iter:   9  12:44:22  -5.84  -4.46  -456.157235    2      1      
iter:  10  12:46:43  -6.02  -4.50  -456.157608    2      1      
iter:  11  12:49:05  -6.26  -4.57  -456.157312    3      1      
iter:  12  12:51:25  -6.68  -4.77  -456.157245    3      1      
iter:  13  12:53:45  -7.19  -4.90  -456.157226    2      1      
iter:  14  12:56:06  -7.33  -4.99  -456.157227    2      1      
iter:  15  12:58:27  -7.39  -5.11  -456.157294    2      1      
iter:  16  13:00:47  -7.42  -5.26  -456.157204    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887669, -56.402109, 0.021293) |e|*Ang

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

Kinetic:       +787.008992
Potential:     -746.918223
External:        +0.000000
XC:            -515.495903
Entropy (-ST):   -0.337719
Local:          +19.416790
--------------------------
Free energy:   -456.326064
Extrapolated:  -456.157204

Fermi level: -6.44933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76941    0.21353
  0   319     -6.59452    0.18006
  0   320     -6.49810    0.13768
  0   321     -6.47730    0.12655

  1   318     -6.76944    0.42706
  1   319     -6.61750    0.37472
  1   320     -6.50021    0.27756
  1   321     -6.14210    0.01967



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41791
  1 Sn   -0.00000    0.00472   -2.45075
  2 Sn   -0.00000    0.01026    1.42771
  3 O    -2.38352   -0.00093   -0.70550
  4 O     2.38352   -0.00093   -0.70550
  5 O     0.00000   -0.00797    0.04138
  6 O     0.00000   -0.00352    0.36340
  7 Sn    0.00000   -0.00155    0.69222
  8 Sn   -0.00000    0.01677    0.16272
  9 O    -0.93911    0.08791    0.05009
 10 O     0.93911    0.08791    0.05009
 11 O     0.00000   -0.00360   -0.36793
 12 O    -0.00000    0.00880    0.35354
 13 Sn    0.00000   -0.48268    0.01232
 14 Sn    0.00000   -0.00600    0.12200
 15 O     0.04127    0.04117   -0.03253
 16 O    -0.04127    0.04117   -0.03253
 17 O     0.00000   -0.01845    1.08983
 18 O    -0.00000    0.00011   -0.09588
 19 Sn   -0.00000    0.02353   -0.08971
 20 Ir   -0.00000    0.11520   -3.78629
 21 O     0.13514   -0.12066    0.68010
 22 O    -0.13514   -0.12066    0.68010
 23 O     0.00000   -0.04680    0.09912
 24 O    -0.00000    0.00053    1.38097
 25 Sn    0.00000   -0.01568   -2.41238
 26 Sn    0.00000   -0.00184    1.38241
 27 O    -2.40588   -0.02182   -0.72293
 28 O     2.40588   -0.02182   -0.72293
 29 O     0.00000   -0.00216   -0.00264
 30 O     0.00000   -0.00222    0.41619
 31 Sn    0.00000   -0.01779    0.69769
 32 Sn    0.00000   -0.07060    0.11615
 33 O    -0.99605   -0.08836    0.04561
 34 O     0.99605   -0.08836    0.04561
 35 O     0.00000   -0.07302   -0.48787
 36 O     0.00000   -0.02707   -0.04969
 37 Sn   -0.00000    0.48234    0.00727
 38 Sn   -0.00000    0.07420    0.09200
 39 O     0.05507   -0.03273   -0.04563
 40 O    -0.05507   -0.03273   -0.04563
 41 O     0.00000   -0.01413   -0.12822
 42 O    -0.00000    0.00501   -0.07272
 43 Sn    0.00000   -0.01240   -0.00121
 44 Sn    0.00000   -0.08773   -0.10267
 45 O     0.12395    0.10013    0.66529
 46 O    -0.12395    0.10013    0.66529
 47 O    -0.00000    0.01096    0.03062
 48 O     0.00000   -0.00262    1.42081
 49 Sn   -0.00000    0.01093   -2.41450
 50 Sn    0.00000   -0.00833    1.42118
 51 O    -2.40558    0.02279   -0.72191
 52 O     2.40558    0.02279   -0.72191
 53 O    -0.00000    0.00937    0.04954
 54 O    -0.00000    0.00555    0.36518
 55 Sn   -0.00000    0.01994    0.71738
 56 Sn   -0.00000    0.04117    0.12977
 57 O    -0.98363   -0.01627    0.07242
 58 O     0.98363   -0.01627    0.07242
 59 O    -0.00000    0.05100   -0.40844
 60 O    -0.00000    0.00564   -0.03875
 61 Sn   -0.00000    0.00660    0.08795
 62 Sn    0.00000   -0.07067    0.08418
 63 O     0.00535   -0.00818   -0.04141
 64 O    -0.00535   -0.00818   -0.04141
 65 O    -0.00000    0.01074   -0.12982
 66 O     0.00000   -0.00662   -0.05722
 67 Sn    0.00000   -0.00577    0.02133
 68 Sn   -0.00000    0.09451    0.13172
 69 O     0.04723   -0.02177    0.02079
 70 O    -0.04723   -0.02177    0.02079
 71 O    -0.00000    0.01761    0.06918
 72 N     0.00000   -0.02708    0.01131
 73 N    -0.00000    0.23897   -0.31391
 74 O     0.00000   -0.24496    0.22123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.541731   25.867566    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.415880   26.057697    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.763745   26.202161    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:05:32  -2.21   +inf  -456.177664    4      1      
iter:   2  13:07:54  -3.12  -3.36  -456.166972    3      1      
iter:   3  13:10:15  -3.44  -3.46  -456.169898    4      1      
iter:   4  13:12:38  -3.51  -3.43  -456.160974    3      1      
iter:   5  13:15:00  -4.45  -3.90  -456.159783    3      1      
iter:   6  13:17:20  -4.38  -4.05  -456.159404    3      1      
iter:   7  13:19:42  -4.55  -4.17  -456.159525    3      1      
iter:   8  13:22:03  -5.19  -4.34  -456.159734    3      1      
iter:   9  13:24:24  -5.81  -4.48  -456.159656    2      1      
iter:  10  13:26:46  -6.01  -4.51  -456.160004    2      1      
iter:  11  13:29:07  -6.23  -4.58  -456.159665    3      1      
iter:  12  13:31:27  -6.61  -4.80  -456.159620    2      1      
iter:  13  13:33:47  -6.88  -4.99  -456.159585    2      1      
iter:  14  13:36:07  -7.13  -5.03  -456.159578    2      1      
iter:  15  13:38:27  -7.24  -5.09  -456.159669    2      1      
iter:  16  13:40:49  -8.01  -5.41  -456.159621    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887677, -55.681511, 0.022477) |e|*Ang

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

Kinetic:       +786.977704
Potential:     -746.890098
External:        +0.000000
XC:            -515.491867
Entropy (-ST):   -0.337504
Local:          +19.413393
--------------------------
Free energy:   -456.328373
Extrapolated:  -456.159621

Fermi level: -6.44802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76836    0.21355
  0   319     -6.59317    0.18005
  0   320     -6.49676    0.13767
  0   321     -6.47614    0.12663

  1   318     -6.76839    0.42710
  1   319     -6.61616    0.37470
  1   320     -6.49886    0.27752
  1   321     -6.14058    0.01963



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41818
  1 Sn   -0.00000    0.00472   -2.45049
  2 Sn   -0.00000    0.01026    1.42859
  3 O    -2.38323   -0.00093   -0.70514
  4 O     2.38323   -0.00093   -0.70514
  5 O     0.00000   -0.00797    0.04138
  6 O     0.00000   -0.00353    0.36336
  7 Sn    0.00000   -0.00155    0.69233
  8 Sn   -0.00000    0.01677    0.16285
  9 O    -0.93913    0.08791    0.05010
 10 O     0.93913    0.08791    0.05010
 11 O     0.00000   -0.00360   -0.36797
 12 O    -0.00000    0.00882    0.35351
 13 Sn    0.00000   -0.48224    0.01264
 14 Sn    0.00000   -0.00605    0.12215
 15 O     0.04120    0.04111   -0.03245
 16 O    -0.04120    0.04111   -0.03245
 17 O     0.00000   -0.01883    1.09071
 18 O    -0.00000    0.00007   -0.09566
 19 Sn   -0.00000    0.02405   -0.08939
 20 Ir   -0.00000    0.11581   -3.78180
 21 O     0.13508   -0.12064    0.67989
 22 O    -0.13508   -0.12064    0.67989
 23 O     0.00000   -0.04685    0.09875
 24 O    -0.00000    0.00053    1.38124
 25 Sn    0.00000   -0.01569   -2.41211
 26 Sn    0.00000   -0.00184    1.38329
 27 O    -2.40559   -0.02182   -0.72258
 28 O     2.40559   -0.02182   -0.72258
 29 O     0.00000   -0.00216   -0.00263
 30 O     0.00000   -0.00222    0.41615
 31 Sn    0.00000   -0.01780    0.69778
 32 Sn    0.00000   -0.07061    0.11614
 33 O    -0.99607   -0.08835    0.04562
 34 O     0.99607   -0.08835    0.04562
 35 O     0.00000   -0.07301   -0.48789
 36 O     0.00000   -0.02705   -0.04962
 37 Sn   -0.00000    0.48196    0.00744
 38 Sn   -0.00000    0.07410    0.09198
 39 O     0.05503   -0.03268   -0.04557
 40 O    -0.05503   -0.03268   -0.04557
 41 O     0.00000   -0.01398   -0.12805
 42 O    -0.00000    0.00519   -0.07252
 43 Sn    0.00000   -0.01291   -0.00131
 44 Sn    0.00000   -0.08915   -0.10372
 45 O     0.12390    0.09992    0.66431
 46 O    -0.12390    0.09992    0.66431
 47 O    -0.00000    0.01125    0.03050
 48 O     0.00000   -0.00262    1.42108
 49 Sn   -0.00000    0.01093   -2.41423
 50 Sn    0.00000   -0.00833    1.42206
 51 O    -2.40529    0.02279   -0.72156
 52 O     2.40529    0.02279   -0.72156
 53 O    -0.00000    0.00936    0.04956
 54 O    -0.00000    0.00555    0.36515
 55 Sn   -0.00000    0.01994    0.71748
 56 Sn   -0.00000    0.04118    0.12976
 57 O    -0.98365   -0.01627    0.07244
 58 O     0.98365   -0.01627    0.07244
 59 O    -0.00000    0.05099   -0.40848
 60 O    -0.00000    0.00561   -0.03871
 61 Sn   -0.00000    0.00658    0.08784
 62 Sn    0.00000   -0.07051    0.08414
 63 O     0.00530   -0.00819   -0.04134
 64 O    -0.00530   -0.00819   -0.04134
 65 O    -0.00000    0.01061   -0.12943
 66 O     0.00000   -0.00674   -0.05689
 67 Sn    0.00000   -0.00585    0.02044
 68 Sn   -0.00000    0.09591    0.12862
 69 O     0.04727   -0.02149    0.02095
 70 O    -0.04727   -0.02149    0.02095
 71 O    -0.00000    0.01727    0.06916
 72 N     0.00000   -0.04129    0.03308
 73 N    -0.00000    0.18094   -0.25442
 74 O     0.00000   -0.19836    0.20004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.559020   25.862147    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.436981   26.072341    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.739742   26.234158    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:45:32  -2.20   +inf  -456.178798    4      1      
iter:   2  13:47:54  -3.11  -3.32  -456.167033    3      1      
iter:   3  13:50:16  -3.43  -3.42  -456.169925    4      1      
iter:   4  13:52:37  -3.50  -3.41  -456.160581    3      1      
iter:   5  13:55:00  -4.44  -3.87  -456.159168    3      1      
iter:   6  13:57:20  -4.37  -4.02  -456.158634    3      1      
iter:   7  13:59:41  -4.53  -4.13  -456.158753    3      1      
iter:   8  14:02:02  -5.17  -4.28  -456.158967    3      1      
iter:   9  14:04:23  -5.84  -4.43  -456.158898    2      1      
iter:  10  14:06:44  -5.97  -4.47  -456.159259    2      1      
iter:  11  14:09:05  -6.22  -4.55  -456.158934    3      1      
iter:  12  14:11:25  -6.62  -4.75  -456.158875    2      1      
iter:  13  14:13:44  -6.97  -4.94  -456.158834    2      1      
iter:  14  14:16:04  -7.19  -5.00  -456.158823    2      1      
iter:  15  14:18:25  -7.33  -5.09  -456.158893    2      1      
iter:  16  14:20:46  -7.84  -5.36  -456.158844    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887675, -54.943035, 0.025636) |e|*Ang

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

Kinetic:       +787.035331
Potential:     -746.929126
External:        +0.000000
XC:            -515.510686
Entropy (-ST):   -0.337398
Local:          +19.414335
--------------------------
Free energy:   -456.327544
Extrapolated:  -456.158844

Fermi level: -6.44548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76573    0.21354
  0   319     -6.59069    0.18007
  0   320     -6.49426    0.13769
  0   321     -6.47351    0.12658

  1   318     -6.76575    0.42708
  1   319     -6.61368    0.37474
  1   320     -6.49635    0.27756
  1   321     -6.13770    0.01957



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41793
  1 Sn   -0.00000    0.00472   -2.45057
  2 Sn   -0.00000    0.01026    1.42839
  3 O    -2.38322   -0.00093   -0.70512
  4 O     2.38322   -0.00093   -0.70512
  5 O     0.00000   -0.00797    0.04148
  6 O     0.00000   -0.00352    0.36342
  7 Sn    0.00000   -0.00155    0.69228
  8 Sn   -0.00000    0.01678    0.16290
  9 O    -0.93912    0.08790    0.05011
 10 O     0.93912    0.08790    0.05011
 11 O     0.00000   -0.00359   -0.36791
 12 O    -0.00000    0.00884    0.35349
 13 Sn    0.00000   -0.48198    0.01269
 14 Sn    0.00000   -0.00607    0.12204
 15 O     0.04117    0.04105   -0.03243
 16 O    -0.04117    0.04105   -0.03243
 17 O     0.00000   -0.01925    1.09102
 18 O    -0.00000    0.00002   -0.09569
 19 Sn   -0.00000    0.02458   -0.08872
 20 Ir   -0.00000    0.11656   -3.77818
 21 O     0.13522   -0.12082    0.68016
 22 O    -0.13522   -0.12082    0.68016
 23 O     0.00000   -0.04684    0.09934
 24 O    -0.00000    0.00053    1.38100
 25 Sn    0.00000   -0.01569   -2.41219
 26 Sn    0.00000   -0.00184    1.38308
 27 O    -2.40559   -0.02181   -0.72256
 28 O     2.40559   -0.02181   -0.72256
 29 O     0.00000   -0.00216   -0.00253
 30 O     0.00000   -0.00222    0.41622
 31 Sn    0.00000   -0.01781    0.69772
 32 Sn    0.00000   -0.07063    0.11612
 33 O    -0.99606   -0.08834    0.04563
 34 O     0.99606   -0.08834    0.04563
 35 O     0.00000   -0.07299   -0.48783
 36 O     0.00000   -0.02703   -0.04955
 37 Sn   -0.00000    0.48176    0.00745
 38 Sn   -0.00000    0.07402    0.09176
 39 O     0.05501   -0.03262   -0.04554
 40 O    -0.05501   -0.03262   -0.04554
 41 O     0.00000   -0.01381   -0.12795
 42 O    -0.00000    0.00534   -0.07238
 43 Sn    0.00000   -0.01320   -0.00115
 44 Sn    0.00000   -0.09057   -0.10332
 45 O     0.12390    0.10007    0.66396
 46 O    -0.12390    0.10007    0.66396
 47 O    -0.00000    0.01157    0.03107
 48 O     0.00000   -0.00262    1.42083
 49 Sn   -0.00000    0.01093   -2.41431
 50 Sn    0.00000   -0.00833    1.42185
 51 O    -2.40529    0.02279   -0.72154
 52 O     2.40529    0.02279   -0.72154
 53 O    -0.00000    0.00936    0.04966
 54 O    -0.00000    0.00555    0.36521
 55 Sn   -0.00000    0.01994    0.71742
 56 Sn   -0.00000    0.04120    0.12974
 57 O    -0.98364   -0.01627    0.07245
 58 O     0.98364   -0.01627    0.07245
 59 O    -0.00000    0.05097   -0.40842
 60 O    -0.00000    0.00558   -0.03863
 61 Sn   -0.00000    0.00658    0.08764
 62 Sn    0.00000   -0.07042    0.08383
 63 O     0.00528   -0.00820   -0.04128
 64 O    -0.00528   -0.00820   -0.04128
 65 O    -0.00000    0.01043   -0.12922
 66 O     0.00000   -0.00686   -0.05678
 67 Sn    0.00000   -0.00611    0.02032
 68 Sn   -0.00000    0.09727    0.12724
 69 O     0.04712   -0.02138    0.02177
 70 O    -0.04712   -0.02138    0.02177
 71 O    -0.00000    0.01681    0.07016
 72 N    -0.00000    0.00052    0.08150
 73 N    -0.00000    0.23964   -0.33735
 74 O     0.00000   -0.25586    0.20367

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.577051   25.857244    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.459529   26.086669    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.714448   26.265146    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:25:29  -2.20   +inf  -456.181814    4      1      
iter:   2  14:27:52  -3.10  -3.27  -456.167558    3      1      
iter:   3  14:30:13  -3.50  -3.37  -456.171053    4      1      
iter:   4  14:32:33  -3.47  -3.40  -456.161132    3      1      
iter:   5  14:34:55  -4.43  -3.85  -456.159779    3      1      
iter:   6  14:37:17  -4.32  -4.03  -456.158866    3      1      
iter:   7  14:39:38  -4.51  -4.10  -456.159198    3      1      
iter:   8  14:42:00  -5.16  -4.26  -456.159297    3      1      
iter:   9  14:44:22  -5.85  -4.40  -456.159233    2      1      
iter:  10  14:46:42  -5.89  -4.44  -456.159686    2      1      
iter:  11  14:49:02  -6.25  -4.53  -456.159320    3      1      
iter:  12  14:51:21  -6.52  -4.71  -456.159269    2      1      
iter:  13  14:53:41  -6.79  -4.89  -456.159231    2      1      
iter:  14  14:56:01  -7.09  -4.98  -456.159260    2      1      
iter:  15  14:58:21  -7.11  -5.22  -456.159274    2      1      
iter:  16  15:00:42  -7.55  -5.31  -456.159269    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887672, -54.157619, 0.026730) |e|*Ang

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

Kinetic:       +787.146035
Potential:     -747.013565
External:        +0.000000
XC:            -515.537936
Entropy (-ST):   -0.337166
Local:          +19.414780
--------------------------
Free energy:   -456.327852
Extrapolated:  -456.159269

Fermi level: -6.44418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76488    0.21358
  0   319     -6.58930    0.18004
  0   320     -6.49289    0.13765
  0   321     -6.47240    0.12669

  1   318     -6.76491    0.42716
  1   319     -6.61230    0.37470
  1   320     -6.49497    0.27748
  1   321     -6.13628    0.01955



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41841
  1 Sn   -0.00000    0.00472   -2.45026
  2 Sn   -0.00000    0.01026    1.42907
  3 O    -2.38304   -0.00093   -0.70505
  4 O     2.38304   -0.00093   -0.70505
  5 O     0.00000   -0.00797    0.04125
  6 O     0.00000   -0.00352    0.36333
  7 Sn    0.00000   -0.00155    0.69231
  8 Sn   -0.00000    0.01679    0.16289
  9 O    -0.93916    0.08788    0.05009
 10 O     0.93916    0.08788    0.05009
 11 O     0.00000   -0.00359   -0.36794
 12 O    -0.00000    0.00885    0.35347
 13 Sn    0.00000   -0.48159    0.01292
 14 Sn    0.00000   -0.00606    0.12212
 15 O     0.04112    0.04093   -0.03239
 16 O    -0.04112    0.04093   -0.03239
 17 O     0.00000   -0.01975    1.09185
 18 O     0.00000   -0.00005   -0.09586
 19 Sn   -0.00000    0.02480   -0.08836
 20 Ir   -0.00000    0.11802   -3.77469
 21 O     0.13503   -0.12070    0.67982
 22 O    -0.13503   -0.12070    0.67982
 23 O     0.00000   -0.04706    0.09888
 24 O    -0.00000    0.00053    1.38147
 25 Sn    0.00000   -0.01569   -2.41188
 26 Sn    0.00000   -0.00184    1.38376
 27 O    -2.40541   -0.02181   -0.72248
 28 O     2.40541   -0.02181   -0.72248
 29 O     0.00000   -0.00215   -0.00274
 30 O     0.00000   -0.00222    0.41614
 31 Sn    0.00000   -0.01781    0.69777
 32 Sn    0.00000   -0.07064    0.11600
 33 O    -0.99609   -0.08833    0.04561
 34 O     0.99609   -0.08833    0.04561
 35 O     0.00000   -0.07297   -0.48783
 36 O     0.00000   -0.02698   -0.04950
 37 Sn   -0.00000    0.48146    0.00775
 38 Sn   -0.00000    0.07390    0.09177
 39 O     0.05503   -0.03257   -0.04551
 40 O    -0.05503   -0.03257   -0.04551
 41 O     0.00000   -0.01369   -0.12786
 42 O    -0.00000    0.00554   -0.07238
 43 Sn    0.00000   -0.01344   -0.00140
 44 Sn    0.00000   -0.09174   -0.10431
 45 O     0.12361    0.09955    0.66284
 46 O    -0.12361    0.09955    0.66284
 47 O    -0.00000    0.01202    0.03056
 48 O     0.00000   -0.00263    1.42131
 49 Sn   -0.00000    0.01093   -2.41399
 50 Sn    0.00000   -0.00833    1.42253
 51 O    -2.40511    0.02279   -0.72146
 52 O     2.40511    0.02279   -0.72146
 53 O    -0.00000    0.00935    0.04944
 54 O    -0.00000    0.00555    0.36513
 55 Sn   -0.00000    0.01995    0.71746
 56 Sn   -0.00000    0.04121    0.12963
 57 O    -0.98368   -0.01627    0.07246
 58 O     0.98368   -0.01627    0.07246
 59 O    -0.00000    0.05095   -0.40844
 60 O    -0.00000    0.00553   -0.03857
 61 Sn   -0.00000    0.00655    0.08754
 62 Sn    0.00000   -0.07030    0.08392
 63 O     0.00524   -0.00814   -0.04122
 64 O    -0.00524   -0.00814   -0.04122
 65 O    -0.00000    0.01033   -0.12891
 66 O     0.00000   -0.00698   -0.05640
 67 Sn    0.00000   -0.00614    0.01950
 68 Sn   -0.00000    0.09865    0.12508
 69 O     0.04718   -0.02105    0.02179
 70 O    -0.04718   -0.02105    0.02179
 71 O    -0.00000    0.01645    0.07009
 72 N    -0.00000    0.15134    0.09310
 73 N    -0.00000    0.18164   -0.39848
 74 O     0.00000   -0.21459    0.21350

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
           OSn ONO   SnO           
             O                     
         OSn       SnO             
           O   O     O             
        Sn   Sn  IrO               
         O   O O   OSn   O         
           SnO   O                 
             O    Sn   O           
         SnO         Sn            
           OSn  Sn   O O           
         O   O     SnO             
          Sn   O     O             
           O Sn  Sn                
        Sn  O  O   OSn   O         
         O Sn        O             
             O   OSn   O           
         Sn        O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.595809   25.852142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.482645   26.100702    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.688914   26.295936    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:05:25  -2.19   +inf  -456.178747    4      1      
iter:   2  15:07:48  -3.09  -3.39  -456.170634    3      1      
iter:   3  15:10:09  -3.14  -3.50  -456.166855    4      1      
iter:   4  15:12:31  -3.77  -3.56  -456.161518    3      1      
iter:   5  15:14:52  -4.46  -3.90  -456.161356    3      1      
iter:   6  15:17:13  -4.40  -4.09  -456.160478    3      1      
iter:   7  15:19:35  -4.50  -4.15  -456.160788    3      1      
iter:   8  15:21:55  -5.19  -4.33  -456.160734    2      1      
iter:   9  15:24:17  -5.86  -4.44  -456.160986    2      1      
iter:  10  15:26:39  -6.19  -4.47  -456.160537    3      1      
iter:  11  15:29:00  -6.12  -4.48  -456.160889    2      1      
iter:  12  15:31:19  -6.52  -4.73  -456.160779    2      1      
iter:  13  15:33:40  -6.59  -4.86  -456.160730    2      1      
iter:  14  15:36:01  -7.00  -5.06  -456.160749    2      1      
iter:  15  15:38:21  -7.14  -5.16  -456.160819    2      1      
iter:  16  15:40:43  -7.69  -5.34  -456.160756    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887669, -53.352393, 0.029361) |e|*Ang

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

Kinetic:       +787.146946
Potential:     -747.016755
External:        +0.000000
XC:            -515.535704
Entropy (-ST):   -0.337102
Local:          +19.413309
--------------------------
Free energy:   -456.329307
Extrapolated:  -456.160756

Fermi level: -6.44219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76274    0.21356
  0   319     -6.58737    0.18006
  0   320     -6.49095    0.13768
  0   321     -6.47028    0.12662

  1   318     -6.76276    0.42713
  1   319     -6.61038    0.37473
  1   320     -6.49303    0.27753
  1   321     -6.13402    0.01950



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41813
  1 Sn   -0.00000    0.00472   -2.45052
  2 Sn   -0.00000    0.01026    1.42855
  3 O    -2.38314   -0.00093   -0.70519
  4 O     2.38314   -0.00093   -0.70519
  5 O     0.00000   -0.00798    0.04133
  6 O     0.00000   -0.00353    0.36343
  7 Sn    0.00000   -0.00154    0.69226
  8 Sn   -0.00000    0.01678    0.16290
  9 O    -0.93915    0.08788    0.05012
 10 O     0.93915    0.08788    0.05012
 11 O     0.00000   -0.00359   -0.36785
 12 O    -0.00000    0.00888    0.35345
 13 Sn    0.00000   -0.48138    0.01298
 14 Sn    0.00000   -0.00611    0.12201
 15 O     0.04106    0.04089   -0.03237
 16 O    -0.04106    0.04089   -0.03237
 17 O     0.00000   -0.02025    1.09194
 18 O     0.00000   -0.00013   -0.09559
 19 Sn   -0.00000    0.02505   -0.08809
 20 Ir   -0.00000    0.11940   -3.77223
 21 O     0.13546   -0.12089    0.67961
 22 O    -0.13546   -0.12089    0.67961
 23 O     0.00000   -0.04685    0.09938
 24 O    -0.00000    0.00053    1.38120
 25 Sn    0.00000   -0.01569   -2.41214
 26 Sn    0.00000   -0.00184    1.38324
 27 O    -2.40551   -0.02181   -0.72262
 28 O     2.40551   -0.02181   -0.72262
 29 O     0.00000   -0.00215   -0.00267
 30 O     0.00000   -0.00221    0.41624
 31 Sn    0.00000   -0.01783    0.69770
 32 Sn    0.00000   -0.07066    0.11595
 33 O    -0.99608   -0.08833    0.04564
 34 O     0.99608   -0.08833    0.04564
 35 O     0.00000   -0.07296   -0.48774
 36 O     0.00000   -0.02698   -0.04943
 37 Sn   -0.00000    0.48126    0.00773
 38 Sn   -0.00000    0.07387    0.09157
 39 O     0.05499   -0.03255   -0.04551
 40 O    -0.05499   -0.03255   -0.04551
 41 O     0.00000   -0.01353   -0.12780
 42 O    -0.00000    0.00565   -0.07217
 43 Sn    0.00000   -0.01361   -0.00126
 44 Sn    0.00000   -0.09285   -0.10361
 45 O     0.12369    0.09981    0.66265
 46 O    -0.12369    0.09981    0.66265
 47 O    -0.00000    0.01212    0.03109
 48 O     0.00000   -0.00262    1.42103
 49 Sn   -0.00000    0.01093   -2.41426
 50 Sn    0.00000   -0.00833    1.42202
 51 O    -2.40521    0.02279   -0.72160
 52 O     2.40521    0.02279   -0.72160
 53 O    -0.00000    0.00935    0.04952
 54 O    -0.00000    0.00555    0.36523
 55 Sn   -0.00000    0.01995    0.71737
 56 Sn   -0.00000    0.04123    0.12959
 57 O    -0.98368   -0.01627    0.07248
 58 O     0.98368   -0.01627    0.07248
 59 O    -0.00000    0.05093   -0.40836
 60 O    -0.00000    0.00552   -0.03851
 61 Sn   -0.00000    0.00657    0.08744
 62 Sn    0.00000   -0.07022    0.08371
 63 O     0.00522   -0.00814   -0.04119
 64 O    -0.00522   -0.00814   -0.04119
 65 O    -0.00000    0.01017   -0.12874
 66 O     0.00000   -0.00702   -0.05620
 67 Sn    0.00000   -0.00624    0.01949
 68 Sn   -0.00000    0.09964    0.12396
 69 O     0.04703   -0.02105    0.02247
 70 O    -0.04703   -0.02105    0.02247
 71 O    -0.00000    0.01597    0.07058
 72 N    -0.00000    0.14775    0.10331
 73 N    -0.00000    0.12342   -0.38407
 74 O     0.00000   -0.23420    0.26741

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
           OSn ONO   SnO           
             O                     
         O         SnO             
          Sn   O     O             
             Sn  IrO               
        Sn   O O   OSn   O         
           SnO   O                 
             O    Sn   O           
         SnO       O Sn            
           OSn  Sn   O O           
         O   O     SnO             
          Sn   O     O             
           O Sn  Sn                
        Sn  O  O   OSn   O         
         O Sn        O             
             O   OSn   O           
         Sn        O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.613847   25.847346    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.505281   26.114635    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.663217   26.326590    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:45:26  -2.19   +inf  -456.179847    4      1      
iter:   2  15:47:47  -3.09  -3.35  -456.169748    3      1      
iter:   3  15:50:08  -3.29  -3.45  -456.170642    4      1      
iter:   4  15:52:29  -3.54  -3.44  -456.162063    3      1      
iter:   5  15:54:52  -4.46  -3.88  -456.160948    3      1      
iter:   6  15:57:13  -4.41  -4.04  -456.160371    3      1      
iter:   7  15:59:34  -4.53  -4.13  -456.160493    3      1      
iter:   8  16:01:54  -5.16  -4.30  -456.160682    3      1      
iter:   9  16:04:14  -5.83  -4.44  -456.160595    2      1      
iter:  10  16:06:35  -5.97  -4.47  -456.161015    2      1      
iter:  11  16:08:55  -6.16  -4.53  -456.160670    3      1      
iter:  12  16:11:15  -6.57  -4.74  -456.160587    2      1      
iter:  13  16:13:35  -6.89  -4.94  -456.160543    2      1      
iter:  14  16:15:54  -7.13  -4.99  -456.160534    2      1      
iter:  15  16:18:15  -7.23  -5.08  -456.160622    2      1      
iter:  16  16:20:36  -7.90  -5.37  -456.160567    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887661, -52.546900, 0.031795) |e|*Ang

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

Kinetic:       +787.173589
Potential:     -747.040418
External:        +0.000000
XC:            -515.542339
Entropy (-ST):   -0.337057
Local:          +19.417129
--------------------------
Free energy:   -456.329096
Extrapolated:  -456.160567

Fermi level: -6.44031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.76068    0.21355
  0   319     -6.58556    0.18009
  0   320     -6.48912    0.13770
  0   321     -6.46829    0.12655

  1   318     -6.76070    0.42710
  1   319     -6.60857    0.37478
  1   320     -6.49120    0.27758
  1   321     -6.13188    0.01945



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41790
  1 Sn   -0.00000    0.00472   -2.45061
  2 Sn   -0.00000    0.01026    1.42837
  3 O    -2.38319   -0.00094   -0.70513
  4 O     2.38319   -0.00094   -0.70513
  5 O     0.00000   -0.00797    0.04150
  6 O     0.00000   -0.00353    0.36350
  7 Sn    0.00000   -0.00153    0.69220
  8 Sn   -0.00000    0.01678    0.16296
  9 O    -0.93912    0.08788    0.05013
 10 O     0.93912    0.08788    0.05013
 11 O     0.00000   -0.00358   -0.36783
 12 O    -0.00000    0.00892    0.35340
 13 Sn    0.00000   -0.48116    0.01308
 14 Sn    0.00000   -0.00615    0.12193
 15 O     0.04102    0.04089   -0.03240
 16 O    -0.04102    0.04089   -0.03240
 17 O     0.00000   -0.02069    1.09199
 18 O     0.00000   -0.00008   -0.09552
 19 Sn   -0.00000    0.02540   -0.08765
 20 Ir   -0.00000    0.12034   -3.76920
 21 O     0.13567   -0.12105    0.67967
 22 O    -0.13567   -0.12105    0.67967
 23 O     0.00000   -0.04658    0.09990
 24 O    -0.00000    0.00053    1.38097
 25 Sn    0.00000   -0.01569   -2.41224
 26 Sn    0.00000   -0.00184    1.38306
 27 O    -2.40556   -0.02181   -0.72256
 28 O     2.40556   -0.02181   -0.72256
 29 O     0.00000   -0.00215   -0.00249
 30 O     0.00000   -0.00221    0.41631
 31 Sn    0.00000   -0.01783    0.69763
 32 Sn    0.00000   -0.07067    0.11595
 33 O    -0.99606   -0.08832    0.04564
 34 O     0.99606   -0.08832    0.04564
 35 O     0.00000   -0.07296   -0.48772
 36 O     0.00000   -0.02698   -0.04940
 37 Sn   -0.00000    0.48108    0.00770
 38 Sn   -0.00000    0.07384    0.09138
 39 O     0.05497   -0.03251   -0.04550
 40 O    -0.05497   -0.03251   -0.04550
 41 O     0.00000   -0.01342   -0.12773
 42 O    -0.00000    0.00572   -0.07206
 43 Sn    0.00000   -0.01383   -0.00142
 44 Sn    0.00000   -0.09403   -0.10331
 45 O     0.12376    0.10012    0.66230
 46 O    -0.12376    0.10012    0.66230
 47 O    -0.00000    0.01223    0.03163
 48 O     0.00000   -0.00262    1.42081
 49 Sn   -0.00000    0.01093   -2.41436
 50 Sn    0.00000   -0.00833    1.42183
 51 O    -2.40526    0.02279   -0.72154
 52 O     2.40526    0.02279   -0.72154
 53 O    -0.00000    0.00935    0.04969
 54 O    -0.00000    0.00555    0.36529
 55 Sn   -0.00000    0.01996    0.71731
 56 Sn   -0.00000    0.04125    0.12958
 57 O    -0.98366   -0.01628    0.07249
 58 O     0.98366   -0.01628    0.07249
 59 O    -0.00000    0.05091   -0.40835
 60 O    -0.00000    0.00551   -0.03850
 61 Sn   -0.00000    0.00658    0.08733
 62 Sn    0.00000   -0.07013    0.08343
 63 O     0.00522   -0.00820   -0.04116
 64 O    -0.00522   -0.00820   -0.04116
 65 O    -0.00000    0.01000   -0.12865
 66 O     0.00000   -0.00713   -0.05637
 67 Sn    0.00000   -0.00643    0.01919
 68 Sn   -0.00000    0.10091    0.12304
 69 O     0.04684   -0.02112    0.02302
 70 O    -0.04684   -0.02112    0.02302
 71 O    -0.00000    0.01549    0.07112
 72 N    -0.00000    0.09614    0.08069
 73 N    -0.00000    0.05193   -0.42849
 74 O     0.00000   -0.14806    0.27062

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
           OSn ONO   SnO           
             O                     
         O         SnO             
          Sn   O     O             
             Sn  IrO               
        Sn   O O   OSn   O         
           SnO   O                 
             O    Sn   O           
         SnO       O Sn            
           OSn  Sn   O O           
         O   O   O Sn              
          Sn  O      O             
           O Sn  Sn                
        Sn  O  O   OSn   O         
         O Sn        O             
             O   OSn   O           
         Sn        O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.631656   25.842891    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.528572   26.128317    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.635404   26.355337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:25:21  -2.20   +inf  -456.189553    4      1      
iter:   2  16:27:43  -3.10  -3.17  -456.169845    4      1      
iter:   3  16:30:04  -3.54  -3.27  -456.173268    4      1      
iter:   4  16:32:26  -3.40  -3.37  -456.161626    3      1      
iter:   5  16:34:48  -4.40  -3.80  -456.160361    2      1      
iter:   6  16:37:08  -4.32  -4.00  -456.158631    3      1      
iter:   7  16:39:29  -4.50  -4.02  -456.159252    3      1      
iter:   8  16:41:51  -5.11  -4.18  -456.159193    3      1      
iter:   9  16:44:10  -5.76  -4.31  -456.159180    2      1      
iter:  10  16:46:32  -5.75  -4.37  -456.159618    2      1      
iter:  11  16:48:53  -6.38  -4.51  -456.159265    2      1      
iter:  12  16:51:13  -6.40  -4.64  -456.159286    2      1      
iter:  13  16:53:33  -6.67  -4.73  -456.159110    2      1      
iter:  14  16:55:54  -7.10  -4.88  -456.159169    1      1      
iter:  15  16:58:14  -7.29  -4.99  -456.159271    2      1      
iter:  16  17:00:37  -7.32  -5.13  -456.159230    2      1      
iter:  17  17:02:58  -7.92  -5.40  -456.159192    2      1      

Converged after 17 iterations.

Dipole moment: (-61.887653, -51.684565, 0.034479) |e|*Ang

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

Kinetic:       +787.458764
Potential:     -747.261190
External:        +0.000000
XC:            -515.607935
Entropy (-ST):   -0.336897
Local:          +19.419617
--------------------------
Free energy:   -456.327640
Extrapolated:  -456.159192

Fermi level: -6.43788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.75848    0.21357
  0   319     -6.58310    0.18007
  0   320     -6.48667    0.13769
  0   321     -6.46598    0.12662

  1   318     -6.75850    0.42714
  1   319     -6.60612    0.37476
  1   320     -6.48874    0.27754
  1   321     -6.12931    0.01942



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41794
  1 Sn   -0.00000    0.00473   -2.45054
  2 Sn   -0.00000    0.01026    1.42869
  3 O    -2.38297   -0.00093   -0.70499
  4 O     2.38297   -0.00093   -0.70499
  5 O     0.00000   -0.00798    0.04141
  6 O     0.00000   -0.00352    0.36348
  7 Sn    0.00000   -0.00153    0.69218
  8 Sn   -0.00000    0.01680    0.16297
  9 O    -0.93912    0.08787    0.05012
 10 O     0.93912    0.08787    0.05012
 11 O     0.00000   -0.00358   -0.36782
 12 O    -0.00000    0.00893    0.35336
 13 Sn    0.00000   -0.48088    0.01321
 14 Sn    0.00000   -0.00615    0.12191
 15 O     0.04100    0.04079   -0.03237
 16 O    -0.04100    0.04079   -0.03237
 17 O     0.00000   -0.02127    1.09251
 18 O     0.00000   -0.00017   -0.09586
 19 Sn   -0.00000    0.02572   -0.08668
 20 Ir   -0.00000    0.12205   -3.76577
 21 O     0.13545   -0.12100    0.67994
 22 O    -0.13545   -0.12100    0.67994
 23 O     0.00000   -0.04696    0.10044
 24 O    -0.00000    0.00053    1.38101
 25 Sn    0.00000   -0.01569   -2.41216
 26 Sn    0.00000   -0.00185    1.38337
 27 O    -2.40534   -0.02181   -0.72242
 28 O     2.40534   -0.02181   -0.72242
 29 O     0.00000   -0.00214   -0.00257
 30 O     0.00000   -0.00221    0.41631
 31 Sn    0.00000   -0.01784    0.69763
 32 Sn    0.00000   -0.07069    0.11589
 33 O    -0.99605   -0.08830    0.04564
 34 O     0.99605   -0.08830    0.04564
 35 O     0.00000   -0.07294   -0.48769
 36 O     0.00000   -0.02694   -0.04937
 37 Sn   -0.00000    0.48091    0.00787
 38 Sn   -0.00000    0.07375    0.09130
 39 O     0.05501   -0.03247   -0.04546
 40 O    -0.05501   -0.03247   -0.04546
 41 O     0.00000   -0.01331   -0.12773
 42 O    -0.00000    0.00590   -0.07220
 43 Sn    0.00000   -0.01404   -0.00120
 44 Sn    0.00000   -0.09530   -0.10315
 45 O     0.12349    0.09963    0.66151
 46 O    -0.12349    0.09963    0.66151
 47 O    -0.00000    0.01270    0.03183
 48 O     0.00000   -0.00263    1.42085
 49 Sn   -0.00000    0.01093   -2.41429
 50 Sn    0.00000   -0.00832    1.42215
 51 O    -2.40504    0.02279   -0.72140
 52 O     2.40504    0.02279   -0.72140
 53 O    -0.00000    0.00935    0.04962
 54 O    -0.00000    0.00554    0.36529
 55 Sn   -0.00000    0.01997    0.71729
 56 Sn   -0.00000    0.04125    0.12954
 57 O    -0.98367   -0.01628    0.07250
 58 O     0.98367   -0.01628    0.07250
 59 O    -0.00000    0.05089   -0.40834
 60 O    -0.00000    0.00547   -0.03845
 61 Sn   -0.00000    0.00657    0.08719
 62 Sn    0.00000   -0.07004    0.08333
 63 O     0.00521   -0.00816   -0.04113
 64 O    -0.00521   -0.00816   -0.04113
 65 O    -0.00000    0.00990   -0.12851
 66 O     0.00000   -0.00725   -0.05628
 67 Sn    0.00000   -0.00658    0.01902
 68 Sn   -0.00000    0.10231    0.12232
 69 O     0.04683   -0.02080    0.02340
 70 O    -0.04683   -0.02080    0.02340
 71 O    -0.00000    0.01523    0.07197
 72 N    -0.00000    0.31675    0.03634
 73 N    -0.00000    0.08246   -0.42653
 74 O     0.00000   -0.36654    0.28923

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
           OSn ON    Sn            
             O   O     O           
         O         SnO             
          Sn   O     O             
             Sn  IrO               
       SnO   O O   OSn   O         
           SnO   O                 
             O    Sn   O           
         SnO       O Sn            
           OSn  Sn   O O           
         O   O   O Sn              
          Sn  O      O             
           O Sn  Sn                
       Sn   O  O   OSn   O         
         O Sn        O             
             O   OSn   O           
         Sn        O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.651174   25.837693    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.553494   26.142076    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.607868   26.384351    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:07:42  -2.19   +inf  -456.179740    4      1      
iter:   2  17:10:03  -3.09  -3.36  -456.169794    2      1      
iter:   3  17:12:26  -3.23  -3.47  -456.169045    4      1      
iter:   4  17:14:46  -3.57  -3.45  -456.160880    3      1      
iter:   5  17:17:06  -4.47  -3.89  -456.160038    3      1      
iter:   6  17:19:28  -4.41  -4.05  -456.159387    3      1      
iter:   7  17:21:52  -4.52  -4.13  -456.159561    3      1      
iter:   8  17:24:14  -5.13  -4.31  -456.159689    3      1      
iter:   9  17:26:36  -5.80  -4.43  -456.159572    2      1      
iter:  10  17:28:58  -5.97  -4.46  -456.160085    2      1      
iter:  11  17:31:19  -6.11  -4.50  -456.159701    3      1      
iter:  12  17:33:41  -6.56  -4.72  -456.159628    2      1      
iter:  13  17:36:03  -6.84  -4.95  -456.159608    2      1      
iter:  14  17:38:23  -7.06  -5.02  -456.159605    2      1      
iter:  15  17:40:45  -7.39  -5.27  -456.159616    2      1      
iter:  16  17:43:07  -7.79  -5.33  -456.159595    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887644, -50.783585, 0.036007) |e|*Ang

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

Kinetic:       +787.438449
Potential:     -747.247053
External:        +0.000000
XC:            -515.602883
Entropy (-ST):   -0.336839
Local:          +19.420312
--------------------------
Free energy:   -456.328014
Extrapolated:  -456.159595

Fermi level: -6.43678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.75726    0.21356
  0   319     -6.58204    0.18009
  0   320     -6.48561    0.13771
  0   321     -6.46472    0.12653

  1   318     -6.75729    0.42712
  1   319     -6.60506    0.37479
  1   320     -6.48768    0.27759
  1   321     -6.12796    0.01937



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41804
  1 Sn   -0.00000    0.00472   -2.45053
  2 Sn   -0.00000    0.01026    1.42840
  3 O    -2.38328   -0.00094   -0.70518
  4 O     2.38328   -0.00094   -0.70518
  5 O     0.00000   -0.00798    0.04148
  6 O     0.00000   -0.00353    0.36355
  7 Sn    0.00000   -0.00153    0.69210
  8 Sn   -0.00000    0.01679    0.16294
  9 O    -0.93913    0.08786    0.05016
 10 O     0.93913    0.08786    0.05016
 11 O     0.00000   -0.00357   -0.36774
 12 O    -0.00000    0.00897    0.35341
 13 Sn    0.00000   -0.48060    0.01329
 14 Sn    0.00000   -0.00620    0.12185
 15 O     0.04091    0.04074   -0.03233
 16 O    -0.04091    0.04074   -0.03233
 17 O     0.00000   -0.02182    1.09267
 18 O     0.00000   -0.00018   -0.09543
 19 Sn   -0.00000    0.02585   -0.08711
 20 Ir   -0.00000    0.12401   -3.76363
 21 O     0.13593   -0.12123    0.67925
 22 O    -0.13593   -0.12123    0.67925
 23 O     0.00000   -0.04664    0.10000
 24 O    -0.00000    0.00053    1.38110
 25 Sn    0.00000   -0.01569   -2.41215
 26 Sn    0.00000   -0.00185    1.38308
 27 O    -2.40565   -0.02181   -0.72261
 28 O     2.40565   -0.02181   -0.72261
 29 O     0.00000   -0.00214   -0.00251
 30 O     0.00000   -0.00221    0.41638
 31 Sn    0.00000   -0.01785    0.69754
 32 Sn    0.00000   -0.07070    0.11576
 33 O    -0.99606   -0.08830    0.04568
 34 O     0.99606   -0.08830    0.04568
 35 O     0.00000   -0.07294   -0.48759
 36 O     0.00000   -0.02694   -0.04926
 37 Sn   -0.00000    0.48066    0.00791
 38 Sn   -0.00000    0.07371    0.09119
 39 O     0.05496   -0.03243   -0.04543
 40 O    -0.05496   -0.03243   -0.04543
 41 O     0.00000   -0.01317   -0.12757
 42 O    -0.00000    0.00598   -0.07183
 43 Sn    0.00000   -0.01415   -0.00165
 44 Sn    0.00000   -0.09621   -0.10344
 45 O     0.12359    0.09990    0.66095
 46 O    -0.12359    0.09990    0.66095
 47 O    -0.00000    0.01278    0.03166
 48 O     0.00000   -0.00262    1.42094
 49 Sn   -0.00000    0.01093   -2.41428
 50 Sn    0.00000   -0.00832    1.42186
 51 O    -2.40535    0.02279   -0.72159
 52 O     2.40535    0.02279   -0.72159
 53 O    -0.00000    0.00935    0.04968
 54 O    -0.00000    0.00554    0.36535
 55 Sn   -0.00000    0.01997    0.71719
 56 Sn   -0.00000    0.04127    0.12942
 57 O    -0.98368   -0.01628    0.07255
 58 O     0.98368   -0.01628    0.07255
 59 O    -0.00000    0.05088   -0.40826
 60 O    -0.00000    0.00545   -0.03835
 61 Sn   -0.00000    0.00656    0.08712
 62 Sn    0.00000   -0.06995    0.08326
 63 O     0.00518   -0.00817   -0.04105
 64 O    -0.00518   -0.00817   -0.04105
 65 O    -0.00000    0.00973   -0.12823
 66 O     0.00000   -0.00729   -0.05585
 67 Sn    0.00000   -0.00661    0.01817
 68 Sn   -0.00000    0.10316    0.12054
 69 O     0.04673   -0.02083    0.02356
 70 O    -0.04673   -0.02083    0.02356
 71 O    -0.00000    0.01471    0.07161
 72 N    -0.00000    0.30650   -0.00368
 73 N     0.00000   -0.03533   -0.42299
 74 O     0.00000   -0.30048    0.30342

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
           O   ON    Sn            
            Sn   O     O           
        O          SnO             
         SnO   O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
           SnO   O   O             
             O    Sn   O           
        Sn O       O Sn            
           OSn  Sn   O O           
        O    O   O Sn              
          Sn  O      O             
           O Sn  Sn                
       Sn   O  O   OSn   O         
        O  Sn        O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.670141   25.832366    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.577905   26.155574    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.580143   26.413184    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:47:50  -2.18   +inf  -456.179055    4      1      
iter:   2  17:50:11  -3.07  -3.33  -456.167449    3      1      
iter:   3  17:52:31  -3.32  -3.43  -456.168656    4      1      
iter:   4  17:54:53  -3.48  -3.41  -456.159064    3      1      
iter:   5  17:57:14  -4.44  -3.87  -456.157827    3      1      
iter:   6  17:59:35  -4.38  -4.02  -456.157273    3      1      
iter:   7  18:01:57  -4.52  -4.13  -456.157352    3      1      
iter:   8  18:04:18  -5.11  -4.28  -456.157611    3      1      
iter:   9  18:06:40  -5.76  -4.44  -456.157519    2      1      
iter:  10  18:09:02  -5.97  -4.47  -456.157909    2      1      
iter:  11  18:11:22  -6.10  -4.52  -456.157554    3      1      
iter:  12  18:13:44  -6.52  -4.75  -456.157487    2      1      
iter:  13  18:16:05  -6.90  -4.93  -456.157442    2      1      
iter:  14  18:18:25  -7.08  -4.99  -456.157429    2      1      
iter:  15  18:20:46  -7.30  -5.07  -456.157516    2      1      
iter:  16  18:23:06  -7.95  -5.38  -456.157468    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887630, -49.866953, 0.038932) |e|*Ang

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

Kinetic:       +787.420366
Potential:     -747.231916
External:        +0.000000
XC:            -515.601436
Entropy (-ST):   -0.336752
Local:          +19.423894
--------------------------
Free energy:   -456.325845
Extrapolated:  -456.157468

Fermi level: -6.43429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.75481    0.21356
  0   319     -6.57954    0.18009
  0   320     -6.48311    0.13771
  0   321     -6.46227    0.12656

  1   318     -6.75483    0.42713
  1   319     -6.60257    0.37479
  1   320     -6.48518    0.27758
  1   321     -6.12535    0.01935



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41786
  1 Sn   -0.00000    0.00472   -2.45061
  2 Sn   -0.00000    0.01026    1.42846
  3 O    -2.38312   -0.00094   -0.70510
  4 O     2.38312   -0.00094   -0.70510
  5 O     0.00000   -0.00797    0.04151
  6 O     0.00000   -0.00353    0.36355
  7 Sn    0.00000   -0.00152    0.69215
  8 Sn   -0.00000    0.01679    0.16305
  9 O    -0.93913    0.08786    0.05015
 10 O     0.93913    0.08786    0.05015
 11 O     0.00000   -0.00356   -0.36777
 12 O    -0.00000    0.00900    0.35329
 13 Sn    0.00000   -0.48040    0.01346
 14 Sn    0.00000   -0.00626    0.12182
 15 O     0.04086    0.04074   -0.03235
 16 O    -0.04086    0.04074   -0.03235
 17 O     0.00000   -0.02230    1.09277
 18 O     0.00000   -0.00018   -0.09521
 19 Sn   -0.00000    0.02611   -0.08684
 20 Ir   -0.00000    0.12501   -3.76122
 21 O     0.13620   -0.12132    0.67916
 22 O    -0.13620   -0.12132    0.67916
 23 O     0.00000   -0.04636    0.10076
 24 O    -0.00000    0.00053    1.38093
 25 Sn    0.00000   -0.01569   -2.41224
 26 Sn    0.00000   -0.00184    1.38315
 27 O    -2.40549   -0.02181   -0.72254
 28 O     2.40549   -0.02181   -0.72254
 29 O     0.00000   -0.00214   -0.00247
 30 O     0.00000   -0.00221    0.41638
 31 Sn    0.00000   -0.01786    0.69756
 32 Sn    0.00000   -0.07071    0.11581
 33 O    -0.99605   -0.08829    0.04566
 34 O     0.99605   -0.08829    0.04566
 35 O     0.00000   -0.07293   -0.48762
 36 O     0.00000   -0.02694   -0.04927
 37 Sn   -0.00000    0.48051    0.00791
 38 Sn   -0.00000    0.07369    0.09100
 39 O     0.05493   -0.03241   -0.04544
 40 O    -0.05493   -0.03241   -0.04544
 41 O     0.00000   -0.01307   -0.12753
 42 O    -0.00000    0.00607   -0.07168
 43 Sn    0.00000   -0.01433   -0.00198
 44 Sn    0.00000   -0.09728   -0.10322
 45 O     0.12370    0.10011    0.66060
 46 O    -0.12370    0.10011    0.66060
 47 O    -0.00000    0.01287    0.03239
 48 O     0.00000   -0.00262    1.42076
 49 Sn   -0.00000    0.01093   -2.41436
 50 Sn    0.00000   -0.00832    1.42192
 51 O    -2.40519    0.02279   -0.72152
 52 O     2.40519    0.02279   -0.72152
 53 O    -0.00000    0.00934    0.04971
 54 O    -0.00000    0.00554    0.36535
 55 Sn   -0.00000    0.01997    0.71723
 56 Sn   -0.00000    0.04129    0.12947
 57 O    -0.98367   -0.01628    0.07253
 58 O     0.98367   -0.01628    0.07253
 59 O    -0.00000    0.05086   -0.40829
 60 O    -0.00000    0.00544   -0.03839
 61 Sn   -0.00000    0.00659    0.08709
 62 Sn    0.00000   -0.06986    0.08302
 63 O     0.00517   -0.00821   -0.04104
 64 O    -0.00517   -0.00821   -0.04104
 65 O    -0.00000    0.00959   -0.12818
 66 O     0.00000   -0.00738   -0.05591
 67 Sn    0.00000   -0.00669    0.01798
 68 Sn   -0.00000    0.10440    0.12008
 69 O     0.04658   -0.02088    0.02418
 70 O    -0.04658   -0.02088    0.02418
 71 O    -0.00000    0.01418    0.07216
 72 N    -0.00000    0.27423    0.08149
 73 N     0.00000   -0.02888   -0.46863
 74 O     0.00000   -0.28602    0.30897

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
           O   ON    Sn            
            Sn   O     O           
        O          SnO             
         SnO   O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
           SnO   O   O             
             O    Sn   O           
        Sn O       O Sn            
           OSn  Sn   O O           
             O   O Sn              
        O Sn  O      O             
           O Sn  Sn                
       Sn   O  O   OSn   O         
        O  Sn        O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.690154   25.828610    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.605455   26.168526    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.548167   26.437215    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:51  -2.15   +inf  -456.196933    4      1      
iter:   2  18:30:12  -3.04  -3.06  -456.168545    4      1      
iter:   3  18:32:32  -3.52  -3.16  -456.171232    4      1      
iter:   4  18:34:53  -3.32  -3.32  -456.156602    4      1      
iter:   5  18:37:15  -4.33  -3.73  -456.155851    3      1      
iter:   6  18:39:36  -4.22  -3.89  -456.152693    4      1      
iter:   7  18:41:57  -4.42  -3.92  -456.153515    3      1      
iter:   8  18:44:18  -5.03  -4.05  -456.153458    3      1      
iter:   9  18:46:38  -5.58  -4.17  -456.153634    2      1      
iter:  10  18:48:59  -6.03  -4.24  -456.153238    3      1      
iter:  11  18:51:19  -5.91  -4.31  -456.153653    3      1      
iter:  12  18:53:38  -6.31  -4.53  -456.153542    3      1      
iter:  13  18:55:58  -6.67  -4.63  -456.153508    2      1      
iter:  14  18:58:18  -6.75  -4.72  -456.153348    3      1      
iter:  15  19:00:39  -6.78  -4.89  -456.153416    2      1      
iter:  16  19:03:00  -7.08  -5.02  -456.153432    2      1      
iter:  17  19:05:19  -7.57  -5.10  -456.153490    2      1      

Converged after 17 iterations.

Dipole moment: (-61.887667, -48.797069, 0.041358) |e|*Ang

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

Kinetic:       +787.903963
Potential:     -747.600021
External:        +0.000000
XC:            -515.713924
Entropy (-ST):   -0.336567
Local:          +19.424777
--------------------------
Free energy:   -456.321773
Extrapolated:  -456.153490

Fermi level: -6.43217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.75323    0.21361
  0   319     -6.57733    0.18005
  0   320     -6.48088    0.13765
  0   321     -6.46040    0.12669

  1   318     -6.75326    0.42722
  1   319     -6.60036    0.37473
  1   320     -6.48295    0.27746
  1   321     -6.12330    0.01937



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41742
  1 Sn   -0.00000    0.00472   -2.45136
  2 Sn   -0.00000    0.01026    1.42681
  3 O    -2.38330   -0.00094   -0.70587
  4 O     2.38330   -0.00094   -0.70587
  5 O     0.00000   -0.00798    0.04135
  6 O     0.00000   -0.00353    0.36357
  7 Sn    0.00000   -0.00150    0.69206
  8 Sn   -0.00000    0.01682    0.16287
  9 O    -0.93912    0.08783    0.05011
 10 O     0.93912    0.08783    0.05011
 11 O     0.00000   -0.00356   -0.36768
 12 O    -0.00000    0.00903    0.35330
 13 Sn    0.00000   -0.48021    0.01353
 14 Sn    0.00000   -0.00623    0.12169
 15 O     0.04088    0.04070   -0.03234
 16 O    -0.04088    0.04070   -0.03234
 17 O     0.00000   -0.02307    1.09275
 18 O     0.00000   -0.00023   -0.09552
 19 Sn   -0.00000    0.02589   -0.08300
 20 Ir   -0.00000    0.12847   -3.75619
 21 O     0.13630   -0.12129    0.68173
 22 O    -0.13630   -0.12129    0.68173
 23 O     0.00000   -0.04671    0.10382
 24 O    -0.00000    0.00053    1.38049
 25 Sn    0.00000   -0.01568   -2.41298
 26 Sn    0.00000   -0.00185    1.38150
 27 O    -2.40566   -0.02181   -0.72330
 28 O     2.40566   -0.02181   -0.72330
 29 O     0.00000   -0.00214   -0.00266
 30 O     0.00000   -0.00219    0.41640
 31 Sn    0.00000   -0.01789    0.69750
 32 Sn    0.00000   -0.07079    0.11571
 33 O    -0.99604   -0.08826    0.04563
 34 O     0.99604   -0.08826    0.04563
 35 O     0.00000   -0.07291   -0.48754
 36 O     0.00000   -0.02693   -0.04937
 37 Sn   -0.00000    0.48044    0.00819
 38 Sn   -0.00000    0.07373    0.09099
 39 O     0.05504   -0.03246   -0.04539
 40 O    -0.05504   -0.03246   -0.04539
 41 O     0.00000   -0.01306   -0.12790
 42 O    -0.00000    0.00605   -0.07187
 43 Sn    0.00000   -0.01395    0.00095
 44 Sn    0.00000   -0.09846   -0.09706
 45 O     0.12335    0.09975    0.66236
 46 O    -0.12335    0.09975    0.66236
 47 O    -0.00000    0.01272    0.03436
 48 O     0.00000   -0.00261    1.42033
 49 Sn   -0.00000    0.01093   -2.41513
 50 Sn    0.00000   -0.00832    1.42028
 51 O    -2.40536    0.02279   -0.72229
 52 O     2.40536    0.02279   -0.72229
 53 O    -0.00000    0.00935    0.04953
 54 O    -0.00000    0.00552    0.36537
 55 Sn   -0.00000    0.01998    0.71702
 56 Sn   -0.00000    0.04135    0.12940
 57 O    -0.98368   -0.01628    0.07248
 58 O     0.98368   -0.01628    0.07248
 59 O    -0.00000    0.05084   -0.40825
 60 O    -0.00000    0.00543   -0.03843
 61 Sn   -0.00000    0.00659    0.08725
 62 Sn    0.00000   -0.06992    0.08305
 63 O     0.00520   -0.00814   -0.04100
 64 O    -0.00520   -0.00814   -0.04100
 65 O    -0.00000    0.00952   -0.12854
 66 O     0.00000   -0.00732   -0.05595
 67 Sn    0.00000   -0.00691    0.02096
 68 Sn   -0.00000    0.10555    0.12518
 69 O     0.04614   -0.02087    0.02635
 70 O    -0.04614   -0.02087    0.02635
 71 O    -0.00000    0.01441    0.07476
 72 N    -0.00000    0.62852   -0.01731
 73 N     0.00000   -0.16008   -0.44589
 74 O     0.00000   -0.42910    0.38813

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                                   
          O    ONN   Sn            
            Sn   O     O           
        O          SnO             
         SnO   O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
           SnO   O   O             
             O    Sn   O           
        Sn O       O Sn            
           OSn  Sn   O O           
             O   O Sn              
        OSn   O      O             
           O Sn  Sn                
       Sn   O  O   OSn   O         
        O  Sn        O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.706187   25.831312    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.634805   26.178249    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.509066   26.445649    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:10:04  -2.11   +inf  -456.309313    4      1      
iter:   2  19:12:25  -2.95  -2.63  -456.224031    5      1      
iter:   3  19:14:49  -3.53  -2.69  -456.187928    4      1      
iter:   4  19:17:09  -3.39  -3.07  -456.157034    4      1      
iter:   5  19:19:29  -3.45  -3.31  -456.141729    4      1      
iter:   6  19:21:50  -3.90  -3.52  -456.134379    4      1      
iter:   7  19:24:10  -3.98  -3.75  -456.127926    4      1      
iter:   8  19:26:31  -4.57  -3.65  -456.128530    3      1      
iter:   9  19:28:51  -4.68  -3.73  -456.128740    3      1      
iter:  10  19:31:11  -5.07  -3.84  -456.129107    3      1      
iter:  11  19:33:31  -5.39  -3.96  -456.129027    3      1      
iter:  12  19:35:51  -5.40  -4.09  -456.128310    3      1      
iter:  13  19:38:12  -5.87  -4.35  -456.128051    3      1      
iter:  14  19:40:32  -6.12  -4.39  -456.128048    3      1      
iter:  15  19:42:53  -6.28  -4.51  -456.128167    3      1      
iter:  16  19:45:12  -6.53  -4.70  -456.128262    3      1      
iter:  17  19:47:33  -7.05  -4.78  -456.128196    3      1      
iter:  18  19:49:52  -7.49  -4.96  -456.128247    2      1      

Converged after 18 iterations.

Dipole moment: (-61.887662, -47.512821, 0.043984) |e|*Ang

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

Kinetic:       +790.482241
Potential:     -749.581757
External:        +0.000000
XC:            -516.288234
Entropy (-ST):   -0.336669
Local:          +19.427837
--------------------------
Free energy:   -456.296581
Extrapolated:  -456.128247

Fermi level: -6.43003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.75080    0.21358
  0   319     -6.57523    0.18007
  0   320     -6.47876    0.13766
  0   321     -6.45822    0.12667

  1   318     -6.75083    0.42717
  1   319     -6.59826    0.37476
  1   320     -6.48083    0.27749
  1   321     -6.12124    0.01938



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.41676
  1 Sn   -0.00000    0.00473   -2.45151
  2 Sn   -0.00000    0.01026    1.42725
  3 O    -2.38334   -0.00093   -0.70585
  4 O     2.38334   -0.00093   -0.70585
  5 O     0.00000   -0.00798    0.04131
  6 O     0.00000   -0.00353    0.36330
  7 Sn    0.00000   -0.00150    0.69184
  8 Sn   -0.00000    0.01684    0.16257
  9 O    -0.93911    0.08787    0.04994
 10 O     0.93911    0.08787    0.04994
 11 O     0.00000   -0.00356   -0.36768
 12 O    -0.00000    0.00909    0.35362
 13 Sn    0.00000   -0.48050    0.01353
 14 Sn    0.00000   -0.00630    0.12204
 15 O     0.04089    0.04085   -0.03212
 16 O    -0.04089    0.04085   -0.03212
 17 O     0.00000   -0.02450    1.09307
 18 O     0.00000   -0.00026   -0.09589
 19 Sn   -0.00000    0.02588   -0.08075
 20 Ir   -0.00000    0.13454   -3.75954
 21 O     0.13583   -0.12125    0.68427
 22 O    -0.13583   -0.12125    0.68427
 23 O     0.00000   -0.04844    0.10830
 24 O    -0.00000    0.00053    1.37983
 25 Sn    0.00000   -0.01570   -2.41311
 26 Sn    0.00000   -0.00185    1.38192
 27 O    -2.40571   -0.02182   -0.72329
 28 O     2.40571   -0.02182   -0.72329
 29 O     0.00000   -0.00215   -0.00270
 30 O     0.00000   -0.00221    0.41614
 31 Sn    0.00000   -0.01790    0.69729
 32 Sn    0.00000   -0.07075    0.11561
 33 O    -0.99602   -0.08828    0.04547
 34 O     0.99602   -0.08828    0.04547
 35 O     0.00000   -0.07295   -0.48751
 36 O     0.00000   -0.02700   -0.04927
 37 Sn   -0.00000    0.48102    0.00805
 38 Sn   -0.00000    0.07394    0.09134
 39 O     0.05517   -0.03264   -0.04515
 40 O    -0.05517   -0.03264   -0.04515
 41 O     0.00000   -0.01326   -0.12774
 42 O    -0.00000    0.00616   -0.07251
 43 Sn    0.00000   -0.01374    0.00196
 44 Sn    0.00000   -0.09947   -0.09632
 45 O     0.12293    0.09864    0.66181
 46 O    -0.12293    0.09864    0.66181
 47 O    -0.00000    0.01285    0.03622
 48 O     0.00000   -0.00259    1.41967
 49 Sn   -0.00000    0.01093   -2.41525
 50 Sn    0.00000   -0.00832    1.42071
 51 O    -2.40541    0.02280   -0.72227
 52 O     2.40541    0.02280   -0.72227
 53 O    -0.00000    0.00936    0.04950
 54 O    -0.00000    0.00554    0.36510
 55 Sn   -0.00000    0.02000    0.71685
 56 Sn   -0.00000    0.04131    0.12931
 57 O    -0.98365   -0.01629    0.07232
 58 O     0.98365   -0.01629    0.07232
 59 O    -0.00000    0.05087   -0.40825
 60 O    -0.00000    0.00547   -0.03835
 61 Sn   -0.00000    0.00658    0.08731
 62 Sn    0.00000   -0.07004    0.08323
 63 O     0.00522   -0.00815   -0.04080
 64 O    -0.00522   -0.00815   -0.04080
 65 O    -0.00000    0.00968   -0.12827
 66 O     0.00000   -0.00739   -0.05655
 67 Sn    0.00000   -0.00716    0.02189
 68 Sn   -0.00000    0.10638    0.12685
 69 O     0.04617   -0.02044    0.02681
 70 O    -0.04617   -0.02044    0.02681
 71 O    -0.00000    0.01526    0.07804
 72 N    -0.00000    1.87904   -0.37165
 73 N     0.00000   -0.54219   -0.35859
 74 O     0.00000   -1.30582    0.60312

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                                   
          O    ONN   Sn            
            Sn   O     O           
        O          SnO             
         SnO   O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
           SnO   O   O             
             O    Sn   O           
        Sn O       O Sn            
           OSn  Sn   O O           
             O   O Sn              
        OSn   O      O             
           O Sn  Sn                
       Sn   O  O   OSn   O         
        O  Sn        O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.732391   25.820215    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.663807   26.192024    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.482107   26.475199    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:54:37  -2.06   +inf  -456.173774    3      1      
iter:   2  19:56:59  -2.90  -2.94  -456.195480    4      1      
iter:   3  19:59:19  -3.44  -2.99  -456.161826    4      1      
iter:   4  20:01:40  -3.27  -3.31  -456.140975    4      1      
iter:   5  20:04:00  -3.63  -3.37  -456.143160    3      1      
iter:   6  20:06:21  -4.23  -3.77  -456.144969    3      1      
iter:   7  20:08:42  -4.26  -3.87  -456.144972    3      1      
iter:   8  20:11:03  -4.55  -3.90  -456.142598    3      1      
iter:   9  20:13:23  -5.07  -4.11  -456.142145    3      1      
iter:  10  20:15:43  -5.41  -4.13  -456.143896    3      1      
iter:  11  20:18:03  -5.66  -4.26  -456.142833    3      1      
iter:  12  20:20:24  -6.37  -4.61  -456.142974    2      1      
iter:  13  20:22:43  -6.30  -4.69  -456.142776    2      1      
iter:  14  20:25:03  -6.54  -4.81  -456.143084    2      1      
iter:  15  20:27:24  -7.09  -4.84  -456.143012    3      1      
iter:  16  20:29:43  -7.24  -4.99  -456.142900    2      1      
iter:  17  20:32:05  -7.28  -5.19  -456.142884    2      1      
iter:  18  20:34:24  -7.82  -5.36  -456.142927    2      1      

Converged after 18 iterations.

Dipole moment: (-61.887544, -46.472055, 0.045636) |e|*Ang

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

Kinetic:       +789.136215
Potential:     -748.553370
External:        +0.000000
XC:            -515.980735
Entropy (-ST):   -0.336576
Local:          +19.423250
--------------------------
Free energy:   -456.311215
Extrapolated:  -456.142927

Fermi level: -6.42847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74933    0.21359
  0   319     -6.57359    0.18004
  0   320     -6.47724    0.13768
  0   321     -6.45666    0.12667

  1   318     -6.74936    0.42719
  1   319     -6.59663    0.37472
  1   320     -6.47930    0.27751
  1   321     -6.11958    0.01936



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41868
  1 Sn   -0.00000    0.00472   -2.45021
  2 Sn   -0.00000    0.01026    1.42897
  3 O    -2.38329   -0.00094   -0.70530
  4 O     2.38329   -0.00094   -0.70530
  5 O     0.00000   -0.00797    0.04128
  6 O     0.00000   -0.00353    0.36357
  7 Sn    0.00000   -0.00153    0.69201
  8 Sn   -0.00000    0.01682    0.16299
  9 O    -0.93911    0.08783    0.05011
 10 O     0.93911    0.08783    0.05011
 11 O     0.00000   -0.00354   -0.36777
 12 O    -0.00000    0.00914    0.35290
 13 Sn    0.00000   -0.47987    0.01391
 14 Sn    0.00000   -0.00639    0.12170
 15 O     0.04068    0.04056   -0.03251
 16 O    -0.04068    0.04056   -0.03251
 17 O     0.00000   -0.02481    1.09307
 18 O     0.00000   -0.00029   -0.09470
 19 Sn   -0.00000    0.02538   -0.08953
 20 Ir   -0.00000    0.13527   -3.75886
 21 O     0.13680   -0.12168    0.67678
 22 O    -0.13680   -0.12168    0.67678
 23 O     0.00000   -0.04639    0.09820
 24 O    -0.00000    0.00053    1.38175
 25 Sn    0.00000   -0.01568   -2.41183
 26 Sn    0.00000   -0.00185    1.38366
 27 O    -2.40565   -0.02181   -0.72272
 28 O     2.40565   -0.02181   -0.72272
 29 O     0.00000   -0.00213   -0.00271
 30 O     0.00000   -0.00220    0.41642
 31 Sn    0.00000   -0.01787    0.69742
 32 Sn    0.00000   -0.07074    0.11556
 33 O    -0.99603   -0.08825    0.04562
 34 O     0.99603   -0.08825    0.04562
 35 O     0.00000   -0.07292   -0.48756
 36 O     0.00000   -0.02691   -0.04930
 37 Sn   -0.00000    0.48027    0.00833
 38 Sn   -0.00000    0.07361    0.09102
 39 O     0.05494   -0.03232   -0.04556
 40 O    -0.05494   -0.03232   -0.04556
 41 O     0.00000   -0.01290   -0.12758
 42 O    -0.00000    0.00629   -0.07104
 43 Sn    0.00000   -0.01383   -0.00528
 44 Sn    0.00000   -0.09943   -0.10515
 45 O     0.12340    0.09971    0.65688
 46 O    -0.12340    0.09971    0.65688
 47 O    -0.00000    0.01377    0.02962
 48 O     0.00000   -0.00263    1.42158
 49 Sn   -0.00000    0.01093   -2.41396
 50 Sn    0.00000   -0.00832    1.42244
 51 O    -2.40536    0.02279   -0.72170
 52 O     2.40536    0.02279   -0.72170
 53 O    -0.00000    0.00934    0.04948
 54 O    -0.00000    0.00553    0.36537
 55 Sn   -0.00000    0.02000    0.71708
 56 Sn   -0.00000    0.04130    0.12925
 57 O    -0.98369   -0.01628    0.07253
 58 O     0.98369   -0.01628    0.07253
 59 O    -0.00000    0.05082   -0.40831
 60 O    -0.00000    0.00538   -0.03842
 61 Sn   -0.00000    0.00657    0.08713
 62 Sn    0.00000   -0.06964    0.08307
 63 O     0.00515   -0.00819   -0.04108
 64 O    -0.00515   -0.00819   -0.04108
 65 O    -0.00000    0.00930   -0.12793
 66 O     0.00000   -0.00746   -0.05509
 67 Sn    0.00000   -0.00661    0.01491
 68 Sn   -0.00000    0.10639    0.11639
 69 O     0.04648   -0.02072    0.02350
 70 O    -0.04648   -0.02072    0.02350
 71 O    -0.00000    0.01254    0.06890
 72 N    -0.00000    1.26316   -0.17190
 73 N     0.00000   -0.45345   -0.46267
 74 O     0.00000   -0.76031    0.55386

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                                   
          O    ONN   Sn            
            Sn   O     O           
        O          SnO             
         SnO   O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
        O  SnO   O   O             
             O    Sn   O           
        Sn         O Sn            
           OSn  Sn   O O           
             O   O Sn              
        OSn   O      O             
           O Sn  Sn                
       Sn   O  O   OSn   O         
        O  Sn        O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.759185   25.812453    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.698295   26.204250    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.446718   26.493843    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:39:07  -2.05   +inf  -456.179172    4      1      
iter:   2  20:41:28  -2.96  -3.17  -456.157006    3      1      
iter:   3  20:43:49  -3.16  -3.27  -456.155837    4      1      
iter:   4  20:46:10  -3.26  -3.28  -456.140662    3      1      
iter:   5  20:48:31  -4.28  -3.74  -456.138327    3      1      
iter:   6  20:50:50  -4.21  -3.91  -456.137722    4      1      
iter:   7  20:53:11  -4.36  -4.01  -456.137206    3      1      
iter:   8  20:55:32  -4.93  -4.08  -456.137955    3      1      
iter:   9  20:57:52  -5.60  -4.28  -456.137777    3      1      
iter:  10  21:00:13  -5.94  -4.33  -456.138038    2      1      
iter:  11  21:02:34  -5.83  -4.39  -456.137725    3      1      
iter:  12  21:04:55  -6.41  -4.64  -456.137738    2      1      
iter:  13  21:07:15  -6.91  -4.73  -456.137716    2      1      
iter:  14  21:09:35  -6.79  -4.82  -456.137640    3      1      
iter:  15  21:11:55  -7.08  -5.05  -456.137629    2      1      
iter:  16  21:14:16  -6.99  -5.11  -456.137726    2      1      
iter:  17  21:16:36  -7.58  -5.30  -456.137672    2      1      

Converged after 17 iterations.

Dipole moment: (-61.887556, -45.158779, 0.048995) |e|*Ang

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

Kinetic:       +789.115009
Potential:     -748.526739
External:        +0.000000
XC:            -515.980179
Entropy (-ST):   -0.336598
Local:          +19.422537
--------------------------
Free energy:   -456.305971
Extrapolated:  -456.137672

Fermi level: -6.42581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74669    0.21359
  0   319     -6.57091    0.18003
  0   320     -6.47455    0.13767
  0   321     -6.45401    0.12667

  1   318     -6.74672    0.42719
  1   319     -6.59395    0.37471
  1   320     -6.47662    0.27749
  1   321     -6.11703    0.01938



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41790
  1 Sn   -0.00000    0.00473   -2.45054
  2 Sn   -0.00000    0.01026    1.42841
  3 O    -2.38321   -0.00094   -0.70542
  4 O     2.38321   -0.00094   -0.70542
  5 O     0.00000   -0.00798    0.04128
  6 O     0.00000   -0.00353    0.36353
  7 Sn    0.00000   -0.00153    0.69202
  8 Sn   -0.00000    0.01683    0.16293
  9 O    -0.93913    0.08783    0.05011
 10 O     0.93913    0.08783    0.05011
 11 O     0.00000   -0.00354   -0.36771
 12 O    -0.00000    0.00917    0.35309
 13 Sn    0.00000   -0.47974    0.01377
 14 Sn    0.00000   -0.00642    0.12154
 15 O     0.04062    0.04060   -0.03241
 16 O    -0.04062    0.04060   -0.03241
 17 O     0.00000   -0.02562    1.09236
 18 O     0.00000   -0.00031   -0.09498
 19 Sn   -0.00000    0.02505   -0.08506
 20 Ir   -0.00000    0.13815   -3.75605
 21 O     0.13680   -0.12112    0.67905
 22 O    -0.13680   -0.12112    0.67905
 23 O     0.00000   -0.04650    0.10376
 24 O    -0.00000    0.00053    1.38095
 25 Sn    0.00000   -0.01569   -2.41216
 26 Sn    0.00000   -0.00185    1.38309
 27 O    -2.40558   -0.02181   -0.72285
 28 O     2.40558   -0.02181   -0.72285
 29 O     0.00000   -0.00213   -0.00270
 30 O     0.00000   -0.00220    0.41638
 31 Sn    0.00000   -0.01788    0.69744
 32 Sn    0.00000   -0.07076    0.11558
 33 O    -0.99603   -0.08825    0.04563
 34 O     0.99603   -0.08825    0.04563
 35 O     0.00000   -0.07292   -0.48750
 36 O     0.00000   -0.02691   -0.04924
 37 Sn   -0.00000    0.48028    0.00820
 38 Sn   -0.00000    0.07371    0.09085
 39 O     0.05496   -0.03242   -0.04545
 40 O    -0.05496   -0.03242   -0.04545
 41 O     0.00000   -0.01296   -0.12778
 42 O    -0.00000    0.00630   -0.07167
 43 Sn    0.00000   -0.01368   -0.00305
 44 Sn    0.00000   -0.10022   -0.10124
 45 O     0.12318    0.09885    0.65820
 46 O    -0.12318    0.09885    0.65820
 47 O    -0.00000    0.01314    0.03328
 48 O     0.00000   -0.00262    1.42080
 49 Sn   -0.00000    0.01092   -2.41430
 50 Sn    0.00000   -0.00832    1.42188
 51 O    -2.40528    0.02279   -0.72183
 52 O     2.40528    0.02279   -0.72183
 53 O    -0.00000    0.00934    0.04949
 54 O    -0.00000    0.00553    0.36534
 55 Sn   -0.00000    0.02001    0.71706
 56 Sn   -0.00000    0.04131    0.12929
 57 O    -0.98369   -0.01628    0.07251
 58 O     0.98369   -0.01628    0.07251
 59 O    -0.00000    0.05081   -0.40827
 60 O    -0.00000    0.00537   -0.03833
 61 Sn   -0.00000    0.00660    0.08695
 62 Sn    0.00000   -0.06969    0.08305
 63 O     0.00513   -0.00817   -0.04103
 64 O    -0.00513   -0.00817   -0.04103
 65 O    -0.00000    0.00930   -0.12815
 66 O     0.00000   -0.00746   -0.05576
 67 Sn    0.00000   -0.00643    0.01740
 68 Sn   -0.00000    0.10792    0.12157
 69 O     0.04641   -0.02060    0.02506
 70 O    -0.04641   -0.02060    0.02506
 71 O    -0.00000    0.01293    0.07281
 72 N    -0.00000    1.33028   -0.20217
 73 N     0.00000   -0.56126   -0.48534
 74 O     0.00000   -0.73378    0.59424

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                                   
          O    ONN   Sn            
            Sn   O     O           
        O          SnO             
         Sn    O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
        O Sn O   O   O             
             O    Sn   O           
        Sn         O Sn            
          OOSn  Sn   O O           
             O   O Sn              
        OSn   O      O             
          O  Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn         O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.788293   25.803372    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.735391   26.215653    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.409761   26.509147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:21:21  -2.01   +inf  -456.178291    4      1      
iter:   2  21:23:41  -2.92  -3.15  -456.154366    3      1      
iter:   3  21:26:03  -3.09  -3.27  -456.151534    4      1      
iter:   4  21:28:25  -3.22  -3.27  -456.135622    3      1      
iter:   5  21:30:46  -4.23  -3.73  -456.133248    3      1      
iter:   6  21:33:05  -4.20  -3.90  -456.132761    4      1      
iter:   7  21:35:27  -4.35  -4.00  -456.132033    3      1      
iter:   8  21:37:49  -4.89  -4.06  -456.132994    3      1      
iter:   9  21:40:11  -5.55  -4.26  -456.132763    3      1      
iter:  10  21:42:31  -5.93  -4.33  -456.132967    2      1      
iter:  11  21:44:50  -5.84  -4.38  -456.132644    3      1      
iter:  12  21:47:10  -6.38  -4.65  -456.132657    2      1      
iter:  13  21:49:29  -6.79  -4.73  -456.132664    2      1      
iter:  14  21:51:50  -6.69  -4.85  -456.132592    3      1      
iter:  15  21:54:11  -7.03  -5.05  -456.132606    2      1      
iter:  16  21:56:30  -7.11  -5.13  -456.132618    2      1      
iter:  17  21:58:50  -7.36  -5.34  -456.132635    2      1      
iter:  18  22:01:09  -7.78  -5.41  -456.132603    2      1      

Converged after 18 iterations.

Dipole moment: (-61.887524, -43.799153, 0.051778) |e|*Ang

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

Kinetic:       +789.047926
Potential:     -748.473486
External:        +0.000000
XC:            -515.960494
Entropy (-ST):   -0.336705
Local:          +19.421803
--------------------------
Free energy:   -456.300956
Extrapolated:  -456.132603

Fermi level: -6.42365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74433    0.21358
  0   319     -6.56874    0.18003
  0   320     -6.47240    0.13767
  0   321     -6.45183    0.12666

  1   318     -6.74435    0.42715
  1   319     -6.59178    0.37470
  1   320     -6.47447    0.27750
  1   321     -6.11505    0.01942



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41781
  1 Sn   -0.00000    0.00473   -2.45057
  2 Sn   -0.00000    0.01026    1.42832
  3 O    -2.38329   -0.00094   -0.70532
  4 O     2.38329   -0.00094   -0.70532
  5 O     0.00000   -0.00798    0.04145
  6 O     0.00000   -0.00353    0.36361
  7 Sn    0.00000   -0.00153    0.69198
  8 Sn   -0.00000    0.01683    0.16304
  9 O    -0.93909    0.08782    0.05013
 10 O     0.93909    0.08782    0.05013
 11 O     0.00000   -0.00352   -0.36768
 12 O    -0.00000    0.00924    0.35292
 13 Sn    0.00000   -0.47952    0.01398
 14 Sn    0.00000   -0.00654    0.12149
 15 O     0.04055    0.04065   -0.03243
 16 O    -0.04055    0.04065   -0.03243
 17 O     0.00000   -0.02644    1.09159
 18 O     0.00000   -0.00027   -0.09449
 19 Sn   -0.00000    0.02441   -0.08472
 20 Ir   -0.00000    0.14082   -3.75442
 21 O     0.13688   -0.12096    0.67875
 22 O    -0.13688   -0.12096    0.67875
 23 O     0.00000   -0.04599    0.10439
 24 O    -0.00000    0.00053    1.38087
 25 Sn    0.00000   -0.01569   -2.41219
 26 Sn    0.00000   -0.00185    1.38300
 27 O    -2.40566   -0.02181   -0.72275
 28 O     2.40566   -0.02181   -0.72275
 29 O     0.00000   -0.00213   -0.00254
 30 O     0.00000   -0.00219    0.41646
 31 Sn    0.00000   -0.01789    0.69738
 32 Sn    0.00000   -0.07077    0.11562
 33 O    -0.99599   -0.08823    0.04565
 34 O     0.99599   -0.08823    0.04565
 35 O     0.00000   -0.07293   -0.48746
 36 O     0.00000   -0.02692   -0.04922
 37 Sn   -0.00000    0.48013    0.00820
 38 Sn   -0.00000    0.07376    0.09083
 39 O     0.05488   -0.03242   -0.04543
 40 O    -0.05488   -0.03242   -0.04543
 41 O     0.00000   -0.01294   -0.12770
 42 O    -0.00000    0.00631   -0.07135
 43 Sn    0.00000   -0.01335   -0.00417
 44 Sn    0.00000   -0.10067   -0.10131
 45 O     0.12329    0.09889    0.65729
 46 O    -0.12329    0.09889    0.65729
 47 O    -0.00000    0.01293    0.03324
 48 O     0.00000   -0.00262    1.42072
 49 Sn   -0.00000    0.01092   -2.41433
 50 Sn    0.00000   -0.00832    1.42179
 51 O    -2.40536    0.02279   -0.72173
 52 O     2.40536    0.02279   -0.72173
 53 O    -0.00000    0.00934    0.04966
 54 O    -0.00000    0.00553    0.36541
 55 Sn   -0.00000    0.02002    0.71700
 56 Sn   -0.00000    0.04133    0.12935
 57 O    -0.98366   -0.01629    0.07254
 58 O     0.98366   -0.01629    0.07254
 59 O    -0.00000    0.05080   -0.40826
 60 O    -0.00000    0.00536   -0.03836
 61 Sn   -0.00000    0.00664    0.08700
 62 Sn    0.00000   -0.06961    0.08302
 63 O     0.00515   -0.00825   -0.04103
 64 O    -0.00515   -0.00825   -0.04103
 65 O    -0.00000    0.00921   -0.12814
 66 O     0.00000   -0.00749   -0.05602
 67 Sn    0.00000   -0.00612    0.01695
 68 Sn   -0.00000    0.10891    0.12248
 69 O     0.04629   -0.02075    0.02498
 70 O    -0.04629   -0.02075    0.02498
 71 O    -0.00000    0.01238    0.07191
 72 N    -0.00000    1.38546   -0.16680
 73 N     0.00000   -0.76587   -0.59133
 74 O     0.00000   -0.60460    0.65712

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                                   
          O    ONN   Sn            
            Sn   O     O           
        O          SnO             
         Sn    O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
        O Sn O   O   O             
             O    Sn   O           
        Sn         O Sn            
          OOSn  Sn   O O           
             O   O Sn              
        OSn   O      O             
          O  Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn         O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.817290   25.794652    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.772430   26.225896    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.371739   26.521571    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:05:55  -1.99   +inf  -456.179392    4      1      
iter:   2  22:08:16  -2.89  -3.06  -456.146434    4      1      
iter:   3  22:10:38  -3.22  -3.17  -456.145823    4      1      
iter:   4  22:13:00  -3.13  -3.22  -456.125137    3      1      
iter:   5  22:15:22  -4.15  -3.68  -456.122589    3      1      
iter:   6  22:17:43  -4.08  -3.88  -456.121027    4      1      
iter:   7  22:20:05  -4.34  -3.94  -456.121209    3      1      
iter:   8  22:22:25  -4.88  -4.05  -456.121541    3      1      
iter:   9  22:24:46  -5.60  -4.21  -456.121388    2      1      
iter:  10  22:27:08  -5.68  -4.25  -456.121901    2      1      
iter:  11  22:29:28  -5.75  -4.33  -456.121344    3      1      
iter:  12  22:31:49  -6.24  -4.55  -456.121314    3      1      
iter:  13  22:34:10  -6.78  -4.74  -456.121293    2      1      
iter:  14  22:36:30  -6.85  -4.82  -456.121255    3      1      
iter:  15  22:38:49  -6.82  -4.94  -456.121346    2      1      
iter:  16  22:41:10  -7.26  -5.11  -456.121282    2      1      
iter:  17  22:43:30  -7.65  -5.19  -456.121282    2      1      

Converged after 17 iterations.

Dipole moment: (-61.887509, -42.494408, 0.054788) |e|*Ang

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

Kinetic:       +789.166464
Potential:     -748.561037
External:        +0.000000
XC:            -515.985266
Entropy (-ST):   -0.336697
Local:          +19.426905
--------------------------
Free energy:   -456.289631
Extrapolated:  -456.121282

Fermi level: -6.42087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74167    0.21359
  0   319     -6.56584    0.17999
  0   320     -6.46957    0.13765
  0   321     -6.44926    0.12678

  1   318     -6.74168    0.42717
  1   319     -6.58889    0.37464
  1   320     -6.47163    0.27745
  1   321     -6.11255    0.01947



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41748
  1 Sn   -0.00000    0.00473   -2.45025
  2 Sn   -0.00000    0.01026    1.42921
  3 O    -2.38287   -0.00094   -0.70495
  4 O     2.38287   -0.00094   -0.70495
  5 O     0.00000   -0.00797    0.04138
  6 O     0.00000   -0.00353    0.36344
  7 Sn    0.00000   -0.00154    0.69223
  8 Sn   -0.00000    0.01683    0.16333
  9 O    -0.93913    0.08784    0.05011
 10 O     0.93913    0.08784    0.05011
 11 O     0.00000   -0.00350   -0.36773
 12 O    -0.00000    0.00931    0.35296
 13 Sn    0.00000   -0.47925    0.01411
 14 Sn    0.00000   -0.00667    0.12156
 15 O     0.04042    0.04070   -0.03220
 16 O    -0.04042    0.04070   -0.03220
 17 O     0.00000   -0.02741    1.09136
 18 O     0.00000   -0.00024   -0.09365
 19 Sn   -0.00000    0.02440   -0.08369
 20 Ir   -0.00000    0.14396   -3.75242
 21 O     0.13700   -0.12024    0.67906
 22 O    -0.13700   -0.12024    0.67906
 23 O     0.00000   -0.04570    0.10646
 24 O    -0.00000    0.00053    1.38055
 25 Sn    0.00000   -0.01569   -2.41187
 26 Sn    0.00000   -0.00185    1.38387
 27 O    -2.40523   -0.02181   -0.72238
 28 O     2.40523   -0.02181   -0.72238
 29 O     0.00000   -0.00213   -0.00258
 30 O     0.00000   -0.00220    0.41630
 31 Sn    0.00000   -0.01789    0.69758
 32 Sn    0.00000   -0.07077    0.11582
 33 O    -0.99603   -0.08823    0.04562
 34 O     0.99603   -0.08823    0.04562
 35 O     0.00000   -0.07294   -0.48747
 36 O     0.00000   -0.02694   -0.04902
 37 Sn   -0.00000    0.47995    0.00800
 38 Sn   -0.00000    0.07374    0.09080
 39 O     0.05477   -0.03241   -0.04519
 40 O    -0.05477   -0.03241   -0.04519
 41 O     0.00000   -0.01295   -0.12751
 42 O    -0.00000    0.00640   -0.07093
 43 Sn    0.00000   -0.01357   -0.00417
 44 Sn    0.00000   -0.10138   -0.10115
 45 O     0.12343    0.09825    0.65670
 46 O    -0.12343    0.09825    0.65670
 47 O    -0.00000    0.01256    0.03469
 48 O     0.00000   -0.00262    1.42038
 49 Sn   -0.00000    0.01092   -2.41400
 50 Sn    0.00000   -0.00832    1.42265
 51 O    -2.40493    0.02279   -0.72136
 52 O     2.40493    0.02279   -0.72136
 53 O    -0.00000    0.00933    0.04962
 54 O    -0.00000    0.00553    0.36524
 55 Sn   -0.00000    0.02003    0.71725
 56 Sn   -0.00000    0.04134    0.12955
 57 O    -0.98370   -0.01630    0.07253
 58 O     0.98370   -0.01630    0.07253
 59 O    -0.00000    0.05079   -0.40829
 60 O    -0.00000    0.00534   -0.03822
 61 Sn   -0.00000    0.00667    0.08664
 62 Sn    0.00000   -0.06945    0.08296
 63 O     0.00504   -0.00833   -0.04086
 64 O    -0.00504   -0.00833   -0.04086
 65 O    -0.00000    0.00918   -0.12791
 66 O     0.00000   -0.00759   -0.05601
 67 Sn    0.00000   -0.00588    0.01701
 68 Sn   -0.00000    0.10988    0.12284
 69 O     0.04653   -0.02076    0.02557
 70 O    -0.04653   -0.02076    0.02557
 71 O    -0.00000    0.01216    0.07281
 72 N    -0.00000    1.40645   -0.16188
 73 N     0.00000   -0.77600   -0.66155
 74 O     0.00000   -0.67179    0.72615

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                                   
          O    ONN   Sn            
            Sn   O     O           
        O          SnO             
         Sn    O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
        O Sn O   O   O             
             O    Sn   O           
        Sn         O Sn            
          OOSn  Sn   O O           
             O   O Sn              
        OSn   O      O             
          O  Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn         O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.826239   25.792570    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.784617   26.224692    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.359586   26.511627    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:48:16  -2.87   +inf  -456.129520    4      1      
iter:   2  22:50:35  -3.70  -3.19  -456.110771    4      1      
iter:   3  22:52:55  -4.22  -3.28  -456.114302    4      1      
iter:   4  22:55:18  -3.92  -3.60  -456.109940    3      1      
iter:   5  22:57:39  -4.78  -3.91  -456.110827    3      1      
iter:   6  23:00:00  -4.82  -4.06  -456.109128    3      1      
iter:   7  23:02:22  -5.05  -4.25  -456.108825    3      1      
iter:   8  23:04:43  -5.49  -4.14  -456.109005    3      1      
iter:   9  23:07:03  -6.17  -4.34  -456.109048    2      1      
iter:  10  23:09:24  -6.19  -4.39  -456.109234    2      1      
iter:  11  23:11:44  -6.63  -4.59  -456.109117    2      1      
iter:  12  23:14:04  -6.58  -4.73  -456.109180    2      1      
iter:  13  23:16:24  -7.01  -4.92  -456.109088    2      1      
iter:  14  23:18:43  -7.18  -5.00  -456.109101    2      1      
iter:  15  23:21:04  -7.64  -5.21  -456.109102    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887521, -42.117528, 0.055241) |e|*Ang

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

Kinetic:       +789.797176
Potential:     -749.045875
External:        +0.000000
XC:            -516.121542
Entropy (-ST):   -0.336722
Local:          +19.429500
--------------------------
Free energy:   -456.277464
Extrapolated:  -456.109102

Fermi level: -6.42046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74145    0.21360
  0   319     -6.56541    0.17998
  0   320     -6.46910    0.13761
  0   321     -6.44895    0.12683

  1   318     -6.74148    0.42721
  1   319     -6.58846    0.37462
  1   320     -6.47116    0.27738
  1   321     -6.11236    0.01951



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41749
  1 Sn   -0.00000    0.00472   -2.45069
  2 Sn   -0.00000    0.01026    1.42811
  3 O    -2.38310   -0.00094   -0.70553
  4 O     2.38310   -0.00094   -0.70553
  5 O     0.00000   -0.00798    0.04134
  6 O     0.00000   -0.00353    0.36352
  7 Sn    0.00000   -0.00153    0.69214
  8 Sn   -0.00000    0.01685    0.16324
  9 O    -0.93911    0.08780    0.05012
 10 O     0.93911    0.08780    0.05012
 11 O     0.00000   -0.00350   -0.36771
 12 O    -0.00000    0.00932    0.35283
 13 Sn    0.00000   -0.47925    0.01412
 14 Sn    0.00000   -0.00666    0.12144
 15 O     0.04042    0.04066   -0.03231
 16 O    -0.04042    0.04066   -0.03231
 17 O     0.00000   -0.02791    1.09033
 18 O     0.00000   -0.00027   -0.09351
 19 Sn   -0.00000    0.02350   -0.08224
 20 Ir   -0.00000    0.14643   -3.75051
 21 O     0.13691   -0.12079    0.68111
 22 O    -0.13691   -0.12079    0.68111
 23 O     0.00000   -0.04636    0.10677
 24 O    -0.00000    0.00053    1.38056
 25 Sn    0.00000   -0.01569   -2.41230
 26 Sn    0.00000   -0.00185    1.38279
 27 O    -2.40547   -0.02180   -0.72296
 28 O     2.40547   -0.02180   -0.72296
 29 O     0.00000   -0.00213   -0.00266
 30 O     0.00000   -0.00218    0.41639
 31 Sn    0.00000   -0.01791    0.69752
 32 Sn    0.00000   -0.07081    0.11577
 33 O    -0.99601   -0.08820    0.04563
 34 O     0.99601   -0.08820    0.04563
 35 O     0.00000   -0.07292   -0.48744
 36 O     0.00000   -0.02692   -0.04915
 37 Sn   -0.00000    0.48011    0.00812
 38 Sn   -0.00000    0.07383    0.09085
 39 O     0.05481   -0.03242   -0.04529
 40 O    -0.05481   -0.03242   -0.04529
 41 O     0.00000   -0.01296   -0.12787
 42 O    -0.00000    0.00634   -0.07087
 43 Sn    0.00000   -0.01281   -0.00386
 44 Sn    0.00000   -0.10137   -0.09814
 45 O     0.12358    0.09847    0.65726
 46 O    -0.12358    0.09847    0.65726
 47 O    -0.00000    0.01263    0.03399
 48 O     0.00000   -0.00264    1.42040
 49 Sn   -0.00000    0.01093   -2.41445
 50 Sn    0.00000   -0.00832    1.42158
 51 O    -2.40516    0.02279   -0.72194
 52 O     2.40516    0.02279   -0.72194
 53 O    -0.00000    0.00933    0.04954
 54 O    -0.00000    0.00552    0.36532
 55 Sn   -0.00000    0.02004    0.71712
 56 Sn   -0.00000    0.04136    0.12951
 57 O    -0.98370   -0.01629    0.07253
 58 O     0.98370   -0.01629    0.07253
 59 O    -0.00000    0.05077   -0.40828
 60 O    -0.00000    0.00532   -0.03831
 61 Sn   -0.00000    0.00667    0.08705
 62 Sn    0.00000   -0.06954    0.08304
 63 O     0.00512   -0.00830   -0.04093
 64 O    -0.00512   -0.00830   -0.04093
 65 O    -0.00000    0.00916   -0.12833
 66 O     0.00000   -0.00751   -0.05593
 67 Sn    0.00000   -0.00581    0.01814
 68 Sn   -0.00000    0.11016    0.12735
 69 O     0.04607   -0.02070    0.02633
 70 O    -0.04607   -0.02070    0.02633
 71 O    -0.00000    0.01247    0.07212
 72 N    -0.00000    1.75353   -0.30690
 73 N     0.00000   -0.94035   -0.64450
 74 O     0.00000   -0.88560    0.79743

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                                   
          O    ONN   Sn            
            Sn   O     O           
        O          SnO             
         Sn    O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
        O Sn O   O   O             
             O    Sn   O           
        Sn         O Sn            
          OOSn  Sn   O O           
             O   O Sn              
        OSn   O      O             
          O  Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn         O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.847129   25.784098    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.809240   26.216635    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.338209   26.477818    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:25:48  -2.14   +inf  -456.138869    4      1      
iter:   2  23:28:10  -2.99  -2.96  -456.100022    4      1      
iter:   3  23:30:31  -3.48  -3.07  -456.101618    4      1      
iter:   4  23:32:51  -3.21  -3.31  -456.084583    4      1      
iter:   5  23:35:13  -4.10  -3.68  -456.085231    3      1      
iter:   6  23:37:33  -4.18  -3.80  -456.081707    3      1      
iter:   7  23:39:53  -4.40  -3.91  -456.081767    3      1      
iter:   8  23:42:14  -4.93  -3.89  -456.082082    3      1      
iter:   9  23:44:37  -5.58  -4.10  -456.082097    2      1      
iter:  10  23:46:57  -5.57  -4.15  -456.082222    3      1      
iter:  11  23:49:18  -5.89  -4.37  -456.081979    3      1      
iter:  12  23:51:38  -6.01  -4.51  -456.082199    2      1      
iter:  13  23:53:58  -6.66  -4.62  -456.082083    2      1      
iter:  14  23:56:20  -6.63  -4.70  -456.081977    3      1      
iter:  15  23:58:41  -7.11  -5.00  -456.082025    2      1      
iter:  16  00:01:01  -7.43  -5.13  -456.082016    2      1      

Converged after 16 iterations.

Dipole moment: (-61.887441, -41.498137, 0.059797) |e|*Ang

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

Kinetic:       +790.676506
Potential:     -749.710517
External:        +0.000000
XC:            -516.306695
Entropy (-ST):   -0.336918
Local:          +19.427149
--------------------------
Free energy:   -456.250475
Extrapolated:  -456.082016

Fermi level: -6.41655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73761    0.21361
  0   319     -6.56139    0.17994
  0   320     -6.46510    0.13757
  0   321     -6.44520    0.12692

  1   318     -6.73763    0.42722
  1   319     -6.58444    0.37456
  1   320     -6.46717    0.27730
  1   321     -6.10909    0.01963



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41741
  1 Sn   -0.00000    0.00473   -2.45014
  2 Sn   -0.00000    0.01026    1.42935
  3 O    -2.38279   -0.00094   -0.70529
  4 O     2.38279   -0.00094   -0.70529
  5 O     0.00000   -0.00798    0.04106
  6 O     0.00000   -0.00353    0.36328
  7 Sn    0.00000   -0.00156    0.69235
  8 Sn   -0.00000    0.01686    0.16335
  9 O    -0.93914    0.08781    0.05004
 10 O     0.93914    0.08781    0.05004
 11 O     0.00000   -0.00350   -0.36782
 12 O    -0.00000    0.00937    0.35274
 13 Sn    0.00000   -0.47928    0.01405
 14 Sn    0.00000   -0.00674    0.12128
 15 O     0.04034    0.04076   -0.03225
 16 O    -0.04034    0.04076   -0.03225
 17 O     0.00000   -0.02915    1.08894
 18 O     0.00000   -0.00026   -0.09340
 19 Sn   -0.00000    0.02233   -0.08253
 20 Ir   -0.00000    0.15237   -3.75396
 21 O     0.13665   -0.11991    0.68103
 22 O    -0.13665   -0.11991    0.68103
 23 O     0.00000   -0.04673    0.10942
 24 O    -0.00000    0.00053    1.38047
 25 Sn    0.00000   -0.01569   -2.41176
 26 Sn    0.00000   -0.00184    1.38401
 27 O    -2.40516   -0.02180   -0.72272
 28 O     2.40516   -0.02180   -0.72272
 29 O     0.00000   -0.00213   -0.00291
 30 O     0.00000   -0.00218    0.41615
 31 Sn    0.00000   -0.01789    0.69772
 32 Sn    0.00000   -0.07078    0.11593
 33 O    -0.99603   -0.08820    0.04555
 34 O     0.99603   -0.08820    0.04555
 35 O     0.00000   -0.07294   -0.48751
 36 O     0.00000   -0.02694   -0.04914
 37 Sn   -0.00000    0.48032    0.00799
 38 Sn   -0.00000    0.07397    0.09083
 39 O     0.05481   -0.03254   -0.04521
 40 O    -0.05481   -0.03254   -0.04521
 41 O     0.00000   -0.01325   -0.12789
 42 O    -0.00000    0.00628   -0.07143
 43 Sn    0.00000   -0.01194   -0.00531
 44 Sn    0.00000   -0.10106   -0.09885
 45 O     0.12321    0.09732    0.65597
 46 O    -0.12321    0.09732    0.65597
 47 O    -0.00000    0.01226    0.03441
 48 O     0.00000   -0.00264    1.42032
 49 Sn   -0.00000    0.01092   -2.41389
 50 Sn    0.00000   -0.00832    1.42280
 51 O    -2.40485    0.02278   -0.72170
 52 O     2.40485    0.02278   -0.72170
 53 O    -0.00000    0.00934    0.04928
 54 O    -0.00000    0.00552    0.36507
 55 Sn   -0.00000    0.02005    0.71740
 56 Sn   -0.00000    0.04133    0.12968
 57 O    -0.98372   -0.01630    0.07247
 58 O     0.98372   -0.01630    0.07247
 59 O    -0.00000    0.05078   -0.40838
 60 O    -0.00000    0.00533   -0.03829
 61 Sn   -0.00000    0.00668    0.08691
 62 Sn    0.00000   -0.06959    0.08308
 63 O     0.00513   -0.00831   -0.04094
 64 O    -0.00513   -0.00831   -0.04094
 65 O    -0.00000    0.00939   -0.12842
 66 O     0.00000   -0.00746   -0.05674
 67 Sn    0.00000   -0.00555    0.01799
 68 Sn   -0.00000    0.10996    0.12884
 69 O     0.04633   -0.02073    0.02576
 70 O    -0.04633   -0.02073    0.02576
 71 O    -0.00000    0.01261    0.07255
 72 N    -0.00000    2.22708   -0.33485
 73 N     0.00000   -1.08935   -0.67020
 74 O     0.00000   -1.15895    0.95958

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                                   
          O    ONN   Sn            
            Sn   O     O           
        O          SnO             
         Sn    O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
        O Sn O   O   O             
             O    Sn   O           
        Sn         O Sn            
          OOSn  Sn   O O           
             O   O Sn              
        OSn   O      O             
          O  Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn         O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.867525   25.775293    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.831402   26.207291    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.320581   26.441912    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:46  -2.17   +inf  -456.091837    4      1      
iter:   2  00:08:08  -3.02  -3.10  -456.066975    4      1      
iter:   3  00:10:32  -3.49  -3.20  -456.070291    4      1      
iter:   4  00:12:53  -3.26  -3.39  -456.058287    3      1      
iter:   5  00:15:13  -4.25  -3.78  -456.058195    2      1      
iter:   6  00:17:36  -4.28  -3.93  -456.055978    3      1      
iter:   7  00:19:56  -4.48  -3.98  -456.056625    3      1      
iter:   8  00:22:18  -5.03  -4.06  -456.056762    3      1      
iter:   9  00:24:41  -5.55  -4.22  -456.056835    2      1      
iter:  10  00:27:02  -5.88  -4.28  -456.056381    3      1      
iter:  11  00:29:22  -5.99  -4.45  -456.056731    3      1      
iter:  12  00:31:44  -6.51  -4.57  -456.056597    2      1      
iter:  13  00:34:04  -6.99  -4.72  -456.056607    2      1      
iter:  14  00:36:23  -6.73  -4.82  -456.056532    3      1      
iter:  15  00:38:44  -7.10  -5.09  -456.056571    2      1      
iter:  16  00:41:04  -7.34  -5.18  -456.056632    2      1      
iter:  17  00:43:23  -7.77  -5.34  -456.056619    2      1      

Converged after 17 iterations.

Dipole moment: (-61.887423, -41.053089, 0.061466) |e|*Ang

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

Kinetic:       +791.150316
Potential:     -750.063090
External:        +0.000000
XC:            -516.401677
Entropy (-ST):   -0.337121
Local:          +19.426394
--------------------------
Free energy:   -456.225179
Extrapolated:  -456.056619

Fermi level: -6.41526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73639    0.21361
  0   319     -6.55999    0.17991
  0   320     -6.46372    0.13752
  0   321     -6.44407    0.12701

  1   318     -6.73641    0.42723
  1   319     -6.58303    0.37449
  1   320     -6.46580    0.27721
  1   321     -6.10846    0.01975



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41783
  1 Sn   -0.00000    0.00473   -2.45026
  2 Sn   -0.00000    0.01026    1.42885
  3 O    -2.38319   -0.00094   -0.70554
  4 O     2.38319   -0.00094   -0.70554
  5 O     0.00000   -0.00798    0.04100
  6 O     0.00000   -0.00353    0.36327
  7 Sn    0.00000   -0.00156    0.69228
  8 Sn   -0.00000    0.01687    0.16341
  9 O    -0.93910    0.08779    0.04999
 10 O     0.93910    0.08779    0.04999
 11 O     0.00000   -0.00348   -0.36791
 12 O    -0.00000    0.00944    0.35229
 13 Sn    0.00000   -0.47892    0.01437
 14 Sn    0.00000   -0.00680    0.12135
 15 O     0.04023    0.04084   -0.03246
 16 O    -0.04023    0.04084   -0.03246
 17 O     0.00000   -0.03007    1.08698
 18 O     0.00000   -0.00020   -0.09282
 19 Sn   -0.00000    0.02065   -0.08251
 20 Ir   -0.00000    0.15798   -3.75254
 21 O     0.13691   -0.11972    0.68055
 22 O    -0.13691   -0.11972    0.68055
 23 O     0.00000   -0.04639    0.10939
 24 O    -0.00000    0.00053    1.38089
 25 Sn    0.00000   -0.01569   -2.41188
 26 Sn    0.00000   -0.00185    1.38353
 27 O    -2.40556   -0.02181   -0.72297
 28 O     2.40556   -0.02181   -0.72297
 29 O     0.00000   -0.00213   -0.00299
 30 O     0.00000   -0.00218    0.41613
 31 Sn    0.00000   -0.01790    0.69764
 32 Sn    0.00000   -0.07081    0.11590
 33 O    -0.99598   -0.08818    0.04550
 34 O     0.99598   -0.08818    0.04550
 35 O     0.00000   -0.07297   -0.48762
 36 O     0.00000   -0.02697   -0.04940
 37 Sn   -0.00000    0.48009    0.00831
 38 Sn   -0.00000    0.07406    0.09118
 39 O     0.05475   -0.03262   -0.04537
 40 O    -0.05475   -0.03262   -0.04537
 41 O     0.00000   -0.01335   -0.12813
 42 O    -0.00000    0.00606   -0.07132
 43 Sn    0.00000   -0.01084   -0.00597
 44 Sn    0.00000   -0.10042   -0.09760
 45 O     0.12319    0.09712    0.65512
 46 O    -0.12319    0.09712    0.65512
 47 O    -0.00000    0.01164    0.03326
 48 O     0.00000   -0.00262    1.42073
 49 Sn   -0.00000    0.01092   -2.41403
 50 Sn    0.00000   -0.00832    1.42232
 51 O    -2.40526    0.02279   -0.72195
 52 O     2.40526    0.02279   -0.72195
 53 O    -0.00000    0.00934    0.04921
 54 O    -0.00000    0.00552    0.36506
 55 Sn   -0.00000    0.02007    0.71727
 56 Sn   -0.00000    0.04135    0.12967
 57 O    -0.98370   -0.01630    0.07240
 58 O     0.98370   -0.01630    0.07240
 59 O    -0.00000    0.05079   -0.40853
 60 O    -0.00000    0.00534   -0.03856
 61 Sn   -0.00000    0.00669    0.08731
 62 Sn    0.00000   -0.06959    0.08358
 63 O     0.00520   -0.00836   -0.04116
 64 O    -0.00520   -0.00836   -0.04116
 65 O    -0.00000    0.00943   -0.12869
 66 O     0.00000   -0.00724   -0.05696
 67 Sn    0.00000   -0.00501    0.01828
 68 Sn   -0.00000    0.10966    0.13246
 69 O     0.04611   -0.02099    0.02485
 70 O    -0.04611   -0.02099    0.02485
 71 O    -0.00000    0.01242    0.07017
 72 N    -0.00000    2.53003   -0.37060
 73 N     0.00000   -1.24444   -0.79282
 74 O     0.00000   -1.28369    1.05255

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                                   
          O    ONN   Sn            
            Sn   O     O           
        O          SnO             
         Sn    O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
          Sn O   O   O             
             O    Sn   O           
        Sn         O Sn            
          OOSn  Sn   O O           
             O   O Sn              
        OSn   O      O             
          O  Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn         O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.877856   25.770280    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.841300   26.194907    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.314721   26.402343    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:48:05  -2.32   +inf  -456.047970    3      1      
iter:   2  00:50:26  -3.17  -3.23  -456.032480    4      1      
iter:   3  00:52:48  -3.70  -3.30  -456.036212    4      1      
iter:   4  00:55:09  -3.61  -3.62  -456.032375    3      1      
iter:   5  00:57:31  -4.29  -3.81  -456.033478    3      1      
iter:   6  00:59:51  -4.43  -3.94  -456.031759    2      1      
iter:   7  01:02:12  -4.54  -4.12  -456.031268    3      1      
iter:   8  01:04:34  -5.07  -4.08  -456.031713    3      1      
iter:   9  01:06:54  -5.75  -4.34  -456.031762    2      1      
iter:  10  01:09:14  -5.89  -4.40  -456.031834    3      1      
iter:  11  01:11:36  -6.11  -4.61  -456.031618    2      1      
iter:  12  01:13:56  -6.36  -4.82  -456.031730    2      1      
iter:  13  01:16:18  -6.85  -4.92  -456.031706    2      1      
iter:  14  01:18:40  -7.49  -4.95  -456.031731    2      1      

Converged after 14 iterations.

Dipole moment: (-61.887464, -40.921074, 0.061611) |e|*Ang

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

Kinetic:       +791.703928
Potential:     -750.480701
External:        +0.000000
XC:            -516.512682
Entropy (-ST):   -0.337404
Local:          +19.426426
--------------------------
Free energy:   -456.200433
Extrapolated:  -456.031731

Fermi level: -6.41521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73623    0.21360
  0   319     -6.55988    0.17989
  0   320     -6.46361    0.13749
  0   321     -6.44423    0.12712

  1   318     -6.73624    0.42721
  1   319     -6.58293    0.37446
  1   320     -6.46569    0.27715
  1   321     -6.10914    0.01989



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41741
  1 Sn   -0.00000    0.00472   -2.45071
  2 Sn   -0.00000    0.01026    1.42817
  3 O    -2.38321   -0.00094   -0.70551
  4 O     2.38321   -0.00094   -0.70551
  5 O     0.00000   -0.00798    0.04145
  6 O     0.00000   -0.00353    0.36347
  7 Sn    0.00000   -0.00155    0.69221
  8 Sn   -0.00000    0.01689    0.16349
  9 O    -0.93899    0.08776    0.05003
 10 O     0.93899    0.08776    0.05003
 11 O     0.00000   -0.00347   -0.36779
 12 O    -0.00000    0.00946    0.35209
 13 Sn    0.00000   -0.47879    0.01439
 14 Sn    0.00000   -0.00691    0.12102
 15 O     0.04022    0.04095   -0.03251
 16 O    -0.04022    0.04095   -0.03251
 17 O     0.00000   -0.03048    1.08364
 18 O     0.00000   -0.00010   -0.09184
 19 Sn   -0.00000    0.01877   -0.07867
 20 Ir   -0.00000    0.15991   -3.74684
 21 O     0.13628   -0.12036    0.68537
 22 O    -0.13628   -0.12036    0.68537
 23 O     0.00000   -0.04751    0.11061
 24 O    -0.00000    0.00053    1.38048
 25 Sn    0.00000   -0.01569   -2.41232
 26 Sn    0.00000   -0.00185    1.38286
 27 O    -2.40558   -0.02181   -0.72294
 28 O     2.40558   -0.02181   -0.72294
 29 O     0.00000   -0.00213   -0.00257
 30 O     0.00000   -0.00216    0.41634
 31 Sn    0.00000   -0.01794    0.69758
 32 Sn    0.00000   -0.07087    0.11608
 33 O    -0.99588   -0.08814    0.04555
 34 O     0.99588   -0.08814    0.04555
 35 O     0.00000   -0.07297   -0.48754
 36 O     0.00000   -0.02703   -0.04951
 37 Sn   -0.00000    0.48020    0.00795
 38 Sn   -0.00000    0.07428    0.09135
 39 O     0.05470   -0.03263   -0.04538
 40 O    -0.05470   -0.03263   -0.04538
 41 O     0.00000   -0.01328   -0.12863
 42 O    -0.00000    0.00583   -0.07096
 43 Sn    0.00000   -0.01001   -0.00459
 44 Sn    0.00000   -0.09936   -0.09186
 45 O     0.12389    0.09733    0.65744
 46 O    -0.12389    0.09733    0.65744
 47 O    -0.00000    0.01083    0.03331
 48 O     0.00000   -0.00262    1.42032
 49 Sn   -0.00000    0.01093   -2.41451
 50 Sn    0.00000   -0.00831    1.42165
 51 O    -2.40527    0.02279   -0.72193
 52 O     2.40527    0.02279   -0.72193
 53 O    -0.00000    0.00934    0.04963
 54 O    -0.00000    0.00550    0.36526
 55 Sn   -0.00000    0.02009    0.71706
 56 Sn   -0.00000    0.04141    0.12986
 57 O    -0.98362   -0.01630    0.07242
 58 O     0.98362   -0.01630    0.07242
 59 O    -0.00000    0.05078   -0.40846
 60 O    -0.00000    0.00537   -0.03872
 61 Sn   -0.00000    0.00670    0.08786
 62 Sn    0.00000   -0.06969    0.08364
 63 O     0.00529   -0.00846   -0.04110
 64 O    -0.00529   -0.00846   -0.04110
 65 O    -0.00000    0.00938   -0.12917
 66 O     0.00000   -0.00705   -0.05701
 67 Sn    0.00000   -0.00404    0.02083
 68 Sn   -0.00000    0.10990    0.14255
 69 O     0.04504   -0.02039    0.02636
 70 O    -0.04504   -0.02039    0.02636
 71 O    -0.00000    0.01373    0.06886
 72 N    -0.00000    2.89288   -0.45024
 73 N     0.00000   -1.43469   -0.79126
 74 O     0.00000   -1.39747    1.10575

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
          O    ON    Sn            
            Sn   O     O           
        O          SnO             
         Sn    O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
          Sn O   O   O             
             O    Sn   O           
        SnO        O Sn            
           OSn  Sn   O O           
             O   O Sn              
        OSn   O      O             
          O  Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn         O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.882658   25.766361    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.843182   26.181446    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.317255   26.362424    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:23:23  -2.37   +inf  -456.018895    4      1      
iter:   2  01:25:43  -3.24  -3.55  -456.013453    4      1      
iter:   3  01:28:04  -3.76  -3.59  -456.016191    3      1      
iter:   4  01:30:26  -3.90  -3.89  -456.015048    3      1      
iter:   5  01:32:49  -4.27  -4.01  -456.015488    2      1      
iter:   6  01:35:09  -4.50  -4.13  -456.014764    3      1      
iter:   7  01:37:29  -4.53  -4.32  -456.014726    3      1      
iter:   8  01:39:48  -5.24  -4.47  -456.014883    3      1      
iter:   9  01:42:09  -5.74  -4.63  -456.014895    2      1      
iter:  10  01:44:30  -6.08  -4.68  -456.014725    2      1      
iter:  11  01:46:51  -6.18  -4.91  -456.014928    3      1      
iter:  12  01:49:10  -6.80  -4.92  -456.014774    2      1      
iter:  13  01:51:30  -7.29  -5.09  -456.014804    2      1      
iter:  14  01:53:50  -7.51  -5.14  -456.014773    2      1      

Converged after 14 iterations.

Dipole moment: (-61.887358, -40.961520, 0.062839) |e|*Ang

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

Kinetic:       +791.955062
Potential:     -750.673558
External:        +0.000000
XC:            -516.553032
Entropy (-ST):   -0.337687
Local:          +19.425599
--------------------------
Free energy:   -456.183617
Extrapolated:  -456.014773

Fermi level: -6.41429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73500    0.21358
  0   319     -6.55894    0.17988
  0   320     -6.46271    0.13750
  0   321     -6.44314    0.12703

  1   318     -6.73502    0.42716
  1   319     -6.58198    0.37444
  1   320     -6.46480    0.27718
  1   321     -6.10866    0.01998



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41801
  1 Sn   -0.00000    0.00473   -2.44967
  2 Sn   -0.00000    0.01026    1.42956
  3 O    -2.38344   -0.00094   -0.70547
  4 O     2.38344   -0.00094   -0.70547
  5 O     0.00000   -0.00798    0.04094
  6 O     0.00000   -0.00353    0.36313
  7 Sn    0.00000   -0.00159    0.69229
  8 Sn   -0.00000    0.01688    0.16361
  9 O    -0.93905    0.08776    0.04993
 10 O     0.93905    0.08776    0.04993
 11 O     0.00000   -0.00348   -0.36797
 12 O    -0.00000    0.00948    0.35193
 13 Sn    0.00000   -0.47877    0.01426
 14 Sn    0.00000   -0.00693    0.12120
 15 O     0.04007    0.04097   -0.03254
 16 O    -0.04007    0.04097   -0.03254
 17 O     0.00000   -0.03086    1.08314
 18 O     0.00000   -0.00003   -0.09167
 19 Sn   -0.00000    0.01796   -0.08273
 20 Ir   -0.00000    0.16241   -3.75508
 21 O     0.13616   -0.11928    0.68127
 22 O    -0.13616   -0.11928    0.68127
 23 O     0.00000   -0.04702    0.10898
 24 O    -0.00000    0.00053    1.38108
 25 Sn    0.00000   -0.01569   -2.41130
 26 Sn    0.00000   -0.00184    1.38424
 27 O    -2.40580   -0.02181   -0.72290
 28 O     2.40580   -0.02181   -0.72290
 29 O     0.00000   -0.00213   -0.00306
 30 O     0.00000   -0.00217    0.41599
 31 Sn    0.00000   -0.01789    0.69765
 32 Sn    0.00000   -0.07080    0.11607
 33 O    -0.99594   -0.08815    0.04544
 34 O     0.99594   -0.08815    0.04544
 35 O     0.00000   -0.07298   -0.48769
 36 O     0.00000   -0.02701   -0.04941
 37 Sn   -0.00000    0.48019    0.00795
 38 Sn   -0.00000    0.07423    0.09148
 39 O     0.05457   -0.03266   -0.04540
 40 O    -0.05457   -0.03266   -0.04540
 41 O     0.00000   -0.01352   -0.12820
 42 O    -0.00000    0.00582   -0.07106
 43 Sn    0.00000   -0.00944   -0.00893
 44 Sn    0.00000   -0.09820   -0.09893
 45 O     0.12368    0.09666    0.65393
 46 O    -0.12368    0.09666    0.65393
 47 O    -0.00000    0.01102    0.03088
 48 O     0.00000   -0.00263    1.42092
 49 Sn   -0.00000    0.01092   -2.41345
 50 Sn    0.00000   -0.00832    1.42304
 51 O    -2.40550    0.02279   -0.72188
 52 O     2.40550    0.02279   -0.72188
 53 O    -0.00000    0.00934    0.04914
 54 O    -0.00000    0.00552    0.36492
 55 Sn   -0.00000    0.02009    0.71730
 56 Sn   -0.00000    0.04133    0.12986
 57 O    -0.98369   -0.01630    0.07235
 58 O     0.98369   -0.01630    0.07235
 59 O    -0.00000    0.05079   -0.40861
 60 O    -0.00000    0.00535   -0.03860
 61 Sn   -0.00000    0.00672    0.08740
 62 Sn    0.00000   -0.06963    0.08389
 63 O     0.00523   -0.00846   -0.04124
 64 O    -0.00523   -0.00846   -0.04124
 65 O    -0.00000    0.00958   -0.12900
 66 O     0.00000   -0.00710   -0.05745
 67 Sn    0.00000   -0.00380    0.01761
 68 Sn   -0.00000    0.10936    0.13859
 69 O     0.04592   -0.02076    0.02353
 70 O    -0.04592   -0.02076    0.02353
 71 O    -0.00000    0.01295    0.06604
 72 N    -0.00000    3.01565   -0.42874
 73 N     0.00000   -1.55552   -0.88981
 74 O     0.00000   -1.47991    1.14160

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
          O Sn ON    Sn            
             O   O     O           
        O          SnO             
         Sn    O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        O Sn            
           OSn  Sn   O O           
             O   O Sn              
        OSn   O      O             
          O  Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn         O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.880841   25.765222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.837437   26.167310    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.326793   26.323577    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:34  -2.36   +inf  -456.006239    4      1      
iter:   2  02:00:54  -3.23  -3.50  -455.998993    4      1      
iter:   3  02:03:15  -3.74  -3.54  -456.002188    3      1      
iter:   4  02:05:36  -3.96  -3.91  -456.001120    3      1      
iter:   5  02:07:56  -4.10  -3.99  -456.001825    3      1      
iter:   6  02:10:19  -4.33  -4.09  -456.000760    3      1      
iter:   7  02:12:40  -4.79  -4.41  -456.000621    3      1      
iter:   8  02:15:01  -5.39  -4.46  -456.000868    2      1      
iter:   9  02:17:23  -5.65  -4.69  -456.001023    2      1      
iter:  10  02:19:44  -5.94  -4.69  -456.000671    3      1      
iter:  11  02:22:05  -6.40  -4.87  -456.000784    3      1      
iter:  12  02:24:26  -6.64  -5.06  -456.000814    2      1      
iter:  13  02:26:45  -7.21  -5.11  -456.000875    2      1      
iter:  14  02:29:05  -7.37  -5.25  -456.000818    2      1      
iter:  15  02:31:26  -7.90  -5.51  -456.000829    2      1      

Converged after 15 iterations.

Dipole moment: (-61.887318, -41.166013, 0.061723) |e|*Ang

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

Kinetic:       +792.179594
Potential:     -750.847316
External:        +0.000000
XC:            -516.590947
Entropy (-ST):   -0.337874
Local:          +19.426776
--------------------------
Free energy:   -456.169766
Extrapolated:  -456.000829

Fermi level: -6.41512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73603    0.21359
  0   319     -6.55963    0.17983
  0   320     -6.46344    0.13745
  0   321     -6.44421    0.12716

  1   318     -6.73605    0.42719
  1   319     -6.58267    0.37436
  1   320     -6.46553    0.27708
  1   321     -6.11019    0.02011



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41816
  1 Sn   -0.00000    0.00473   -2.44981
  2 Sn   -0.00000    0.01026    1.42933
  3 O    -2.38336   -0.00093   -0.70551
  4 O     2.38336   -0.00093   -0.70551
  5 O     0.00000   -0.00798    0.04085
  6 O     0.00000   -0.00353    0.36304
  7 Sn    0.00000   -0.00160    0.69244
  8 Sn   -0.00000    0.01688    0.16371
  9 O    -0.93906    0.08777    0.04989
 10 O     0.93906    0.08777    0.04989
 11 O     0.00000   -0.00346   -0.36811
 12 O    -0.00000    0.00953    0.35157
 13 Sn    0.00000   -0.47907    0.01436
 14 Sn    0.00000   -0.00695    0.12120
 15 O     0.04009    0.04105   -0.03261
 16 O    -0.04009    0.04105   -0.03261
 17 O     0.00000   -0.03104    1.08213
 18 O    -0.00000    0.00009   -0.09189
 19 Sn   -0.00000    0.01702   -0.08471
 20 Ir   -0.00000    0.16458   -3.76220
 21 O     0.13636   -0.11804    0.67896
 22 O    -0.13636   -0.11804    0.67896
 23 O     0.00000   -0.04611    0.10922
 24 O    -0.00000    0.00053    1.38122
 25 Sn    0.00000   -0.01569   -2.41144
 26 Sn    0.00000   -0.00184    1.38401
 27 O    -2.40572   -0.02181   -0.72294
 28 O     2.40572   -0.02181   -0.72294
 29 O     0.00000   -0.00214   -0.00314
 30 O     0.00000   -0.00217    0.41590
 31 Sn    0.00000   -0.01788    0.69778
 32 Sn    0.00000   -0.07077    0.11621
 33 O    -0.99594   -0.08815    0.04540
 34 O     0.99594   -0.08815    0.04540
 35 O     0.00000   -0.07301   -0.48781
 36 O     0.00000   -0.02704   -0.04956
 37 Sn   -0.00000    0.48039    0.00817
 38 Sn   -0.00000    0.07430    0.09164
 39 O     0.05460   -0.03271   -0.04541
 40 O    -0.05460   -0.03271   -0.04541
 41 O     0.00000   -0.01384   -0.12818
 42 O    -0.00000    0.00563   -0.07109
 43 Sn    0.00000   -0.00837   -0.00982
 44 Sn    0.00000   -0.09706   -0.09979
 45 O     0.12332    0.09646    0.65326
 46 O    -0.12332    0.09646    0.65326
 47 O    -0.00000    0.01051    0.03042
 48 O     0.00000   -0.00262    1.42106
 49 Sn   -0.00000    0.01092   -2.41358
 50 Sn    0.00000   -0.00832    1.42280
 51 O    -2.40541    0.02279   -0.72192
 52 O     2.40541    0.02279   -0.72192
 53 O    -0.00000    0.00934    0.04905
 54 O    -0.00000    0.00551    0.36482
 55 Sn   -0.00000    0.02008    0.71748
 56 Sn   -0.00000    0.04131    0.13000
 57 O    -0.98371   -0.01630    0.07231
 58 O     0.98371   -0.01630    0.07231
 59 O    -0.00000    0.05081   -0.40875
 60 O    -0.00000    0.00536   -0.03875
 61 Sn   -0.00000    0.00677    0.08749
 62 Sn    0.00000   -0.06967    0.08416
 63 O     0.00528   -0.00850   -0.04138
 64 O    -0.00528   -0.00850   -0.04138
 65 O    -0.00000    0.00978   -0.12933
 66 O     0.00000   -0.00701   -0.05808
 67 Sn    0.00000   -0.00391    0.01774
 68 Sn   -0.00000    0.10819    0.13813
 69 O     0.04634   -0.02171    0.02260
 70 O    -0.04634   -0.02171    0.02260
 71 O    -0.00000    0.01218    0.06504
 72 N    -0.00000    3.17359   -0.41137
 73 N     0.00000   -1.65753   -0.90467
 74 O     0.00000   -1.54094    1.16436

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
          O Sn ONO   SnO           
             O                     
        O          SnO             
         Sn    O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        O Sn            
           OSn  Sn   O O           
             O   O Sn              
        OSn   O      O             
          O  Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn         O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.881438   25.762952    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.833487   26.153613    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.335052   26.284439    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:36:12  -2.37   +inf  -455.990539    4      1      
iter:   2  02:38:33  -3.26  -3.75  -455.991406    3      1      
iter:   3  02:40:54  -3.68  -3.81  -455.989787    3      1      
iter:   4  02:43:16  -3.93  -3.97  -455.991142    3      1      
iter:   5  02:45:39  -4.24  -3.91  -455.989469    3      1      
iter:   6  02:47:59  -4.57  -4.25  -455.989966    3      1      
iter:   7  02:50:21  -4.81  -4.30  -455.989610    3      1      
iter:   8  02:52:43  -5.27  -4.55  -455.989504    2      1      
iter:   9  02:55:03  -5.68  -4.60  -455.989524    3      1      
iter:  10  02:57:25  -6.10  -4.68  -455.989604    2      1      
iter:  11  02:59:46  -6.61  -4.99  -455.989597    2      1      
iter:  12  03:02:07  -6.79  -5.04  -455.989586    2      1      
iter:  13  03:04:29  -6.91  -5.22  -455.989650    2      1      
iter:  14  03:06:50  -7.78  -5.28  -455.989603    2      1      

Converged after 14 iterations.

Dipole moment: (-61.887292, -41.352988, 0.061296) |e|*Ang

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

Kinetic:       +792.092368
Potential:     -750.774073
External:        +0.000000
XC:            -516.563271
Entropy (-ST):   -0.338142
Local:          +19.424444
--------------------------
Free energy:   -456.158674
Extrapolated:  -455.989603

Fermi level: -6.41552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73637    0.21359
  0   319     -6.55999    0.17982
  0   320     -6.46379    0.13742
  0   321     -6.44464    0.12718

  1   318     -6.73639    0.42718
  1   319     -6.58303    0.37433
  1   320     -6.46589    0.27703
  1   321     -6.11123    0.02023



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41859
  1 Sn   -0.00000    0.00473   -2.44950
  2 Sn   -0.00000    0.01026    1.42982
  3 O    -2.38361   -0.00093   -0.70550
  4 O     2.38361   -0.00093   -0.70550
  5 O     0.00000   -0.00797    0.04079
  6 O     0.00000   -0.00353    0.36302
  7 Sn    0.00000   -0.00161    0.69243
  8 Sn   -0.00000    0.01688    0.16366
  9 O    -0.93903    0.08775    0.04992
 10 O     0.93903    0.08775    0.04992
 11 O     0.00000   -0.00346   -0.36812
 12 O    -0.00000    0.00951    0.35136
 13 Sn    0.00000   -0.47908    0.01441
 14 Sn    0.00000   -0.00699    0.12127
 15 O     0.04003    0.04112   -0.03271
 16 O    -0.04003    0.04112   -0.03271
 17 O     0.00000   -0.03088    1.08030
 18 O    -0.00000    0.00012   -0.09116
 19 Sn   -0.00000    0.01557   -0.08562
 20 Ir   -0.00000    0.16464   -3.76594
 21 O     0.13606   -0.11814    0.67862
 22 O    -0.13606   -0.11814    0.67862
 23 O     0.00000   -0.04637    0.10799
 24 O    -0.00000    0.00053    1.38166
 25 Sn    0.00000   -0.01569   -2.41112
 26 Sn    0.00000   -0.00184    1.38451
 27 O    -2.40598   -0.02181   -0.72292
 28 O     2.40598   -0.02181   -0.72292
 29 O     0.00000   -0.00214   -0.00321
 30 O     0.00000   -0.00217    0.41588
 31 Sn    0.00000   -0.01788    0.69778
 32 Sn    0.00000   -0.07076    0.11615
 33 O    -0.99591   -0.08814    0.04544
 34 O     0.99591   -0.08814    0.04544
 35 O     0.00000   -0.07303   -0.48784
 36 O     0.00000   -0.02706   -0.04965
 37 Sn   -0.00000    0.48045    0.00812
 38 Sn   -0.00000    0.07443    0.09180
 39 O     0.05452   -0.03277   -0.04555
 40 O    -0.05452   -0.03277   -0.04555
 41 O     0.00000   -0.01392   -0.12825
 42 O    -0.00000    0.00547   -0.07116
 43 Sn    0.00000   -0.00792   -0.01190
 44 Sn    0.00000   -0.09550   -0.10154
 45 O     0.12353    0.09634    0.65273
 46 O    -0.12353    0.09634    0.65273
 47 O    -0.00000    0.01020    0.02888
 48 O     0.00000   -0.00262    1.42150
 49 Sn   -0.00000    0.01092   -2.41327
 50 Sn    0.00000   -0.00832    1.42330
 51 O    -2.40567    0.02279   -0.72191
 52 O     2.40567    0.02279   -0.72191
 53 O    -0.00000    0.00935    0.04898
 54 O    -0.00000    0.00551    0.36480
 55 Sn   -0.00000    0.02009    0.71749
 56 Sn   -0.00000    0.04130    0.12995
 57 O    -0.98369   -0.01630    0.07234
 58 O     0.98369   -0.01630    0.07234
 59 O    -0.00000    0.05083   -0.40877
 60 O    -0.00000    0.00538   -0.03885
 61 Sn   -0.00000    0.00676    0.08787
 62 Sn    0.00000   -0.06975    0.08450
 63 O     0.00536   -0.00851   -0.04148
 64 O    -0.00536   -0.00851   -0.04148
 65 O    -0.00000    0.00991   -0.12936
 66 O     0.00000   -0.00684   -0.05804
 67 Sn    0.00000   -0.00298    0.01707
 68 Sn   -0.00000    0.10817    0.14102
 69 O     0.04612   -0.02130    0.02154
 70 O    -0.04612   -0.02130    0.02154
 71 O    -0.00000    0.01246    0.06232
 72 N    -0.00000    3.16194   -0.33941
 73 N     0.00000   -1.69744   -1.01455
 74 O     0.00000   -1.49439    1.20327

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O                     
                 N                 
          O Sn ONO   SnO           
             O                     
        O          SnO             
         Sn    O     O             
             Sn  IrO               
       Sn    O O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        O Sn            
           OSn  Sn   O O           
        O    O   O Sn              
         Sn   O      O             
          O  Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn         O             
             O   OSn   O           
        Sn         O               
           O    Sn   O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.878017   25.762467    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.824075   26.139732    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578   -0.348578   26.246796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:11:33  -2.35   +inf  -455.988951    4      1      
iter:   2  03:13:55  -3.23  -3.50  -455.992284    3      1      
iter:   3  03:16:18  -3.69  -3.56  -455.987689    3      1      
iter:   4  03:18:38  -3.79  -3.68  -455.986459    3      1      
