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

User:   hao@node049.cluster
Date:   Tue Mar  1 15:08:54 2022
Arch:   x86_64
Pid:    61144
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Sn as LCAO basis

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

  Using partial waves for Ir as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -4449980.250424

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 103.16 MiB
  Calculator: 869.00 MiB
    Density: 19.42 MiB
      Arrays: 4.69 MiB
      Localized functions: 12.96 MiB
      Mixer: 1.77 MiB
    Hamiltonian: 4.02 MiB
      Arrays: 3.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.95 MiB
    Wavefunctions: 845.57 MiB
      Arrays psit_nG: 680.99 MiB
      Eigensolver: 160.60 MiB
      Projections: 1.99 MiB
      Projectors: 2.00 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
            O                     
               N                  
          OSn   O   SnO           
         O  O   N Sn              
         Sn   O     O             
          O     Ir                
       Sn   On    O               
        O Sn  O    Sn   O         
            O   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.350260    1.608531   23.911849    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.288324    1.612883   24.248168    ( 0.0000,  0.0000,  0.0000)
  73 N      2.989801    1.601547   25.323774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:13:08  +1.05   +inf  -527.033328    3      1      
iter:   2  15:17:16  -0.11  -0.89  -505.152414    34     1      
iter:   3  15:21:25  +0.21  -0.94  -454.704945    35     1      
iter:   4  15:25:21  -0.19  -1.27  -452.728390    5      1      
iter:   5  15:29:17  -0.76  -1.33  -452.215389    33     1      
iter:   6  15:33:13  -1.06  -1.35  -452.408379    33     1      
iter:   7  15:37:10  -1.23  -1.41  -452.379773    32     1      
iter:   8  15:41:03  -1.42  -1.47  -452.655323    4      1      
iter:   9  15:44:57  -1.54  -1.63  -453.141367    4      1      
iter:  10  15:48:52  -1.82  -1.86  -452.440262    3      1      
iter:  11  15:52:33  -1.96  -2.09  -452.192212    4      1      
iter:  12  15:55:50  -1.97  -2.17  -452.076149    5      1      
iter:  13  15:59:47  -2.84  -2.41  -452.010088    4      1      
iter:  14  16:03:52  -2.90  -2.44  -451.994830    4      1      
iter:  15  16:07:54  -2.94  -2.51  -451.980575    3      1      
iter:  16  16:11:46  -3.12  -2.66  -451.987917    4      1      
iter:  17  16:15:40  -3.58  -2.68  -451.975563    3      1      
iter:  18  16:19:33  -3.75  -2.72  -451.965598    2      1      
iter:  19  16:23:18  -3.93  -2.80  -451.961571    3      1      
iter:  20  16:27:11  -3.97  -2.93  -451.961516    3      1      
iter:  21  16:31:05  -4.44  -3.25  -451.961313    3      1      
iter:  22  16:34:58  -4.78  -3.37  -451.961777    3      1      
iter:  23  16:38:52  -4.68  -3.53  -451.960908    3      1      
iter:  24  16:42:34  -4.87  -3.81  -451.960358    3      1      
iter:  25  16:45:53  -5.28  -3.86  -451.961049    3      1      
iter:  26  16:49:44  -5.87  -3.96  -451.961062    2      1      
iter:  27  16:53:44  -6.11  -4.00  -451.961115    3      1      
iter:  28  16:57:49  -6.15  -4.11  -451.960980    2      1      
iter:  29  17:01:45  -6.34  -4.27  -451.960982    2      1      
iter:  30  17:05:35  -6.75  -4.44  -451.961031    2      1      
iter:  31  17:09:29  -7.04  -4.59  -451.960928    2      1      
iter:  32  17:13:27  -7.35  -4.74  -451.960973    2      1      
iter:  33  17:17:23  -7.65  -4.86  -451.960969    2      1      

Converged after 33 iterations.

Dipole moment: (-64.354010, -42.526062, -0.238605) |e|*Ang

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

Kinetic:       +771.818797
Potential:     -734.034265
External:        +0.000000
XC:            -508.572830
Entropy (-ST):   -0.353369
Local:          +19.004014
--------------------------
Free energy:   -452.137653
Extrapolated:  -451.960969

Fermi level: -6.67864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.90560    0.20141
  0   316     -6.88566    0.19733
  0   317     -6.74711    0.14773
  0   318     -6.63772    0.08869

  1   315     -6.92299    0.40893
  1   316     -6.89255    0.39762
  1   317     -6.73610    0.28437
  1   318     -6.29012    0.00895



Forces in eV/Ang:
  0 O    -0.00001    0.00218    1.39648
  1 Sn    0.00001    0.00484   -2.38679
  2 Sn   -0.00001    0.01012    1.49503
  3 O    -2.38749   -0.00095   -0.72606
  4 O     2.38749   -0.00095   -0.72606
  5 O     0.00001   -0.00771   -0.02109
  6 O    -0.00002   -0.00286    0.29598
  7 Sn   -0.00002   -0.00210    0.77936
  8 Sn    0.00010    0.00480    0.45653
  9 O    -0.93132    0.06502    0.01368
 10 O     0.93136    0.06511    0.01379
 11 O     0.00009   -0.01252   -0.35384
 12 O    -0.00025    0.00030   -0.00205
 13 Sn   -0.00081    0.08761    0.04081
 14 Sn   -0.01270    0.00557   -0.33657
 15 O    -0.07731    0.07479    0.03027
 16 O     0.07334    0.06701    0.02692
 17 O     0.00735   -0.02065   -0.24310
 18 O    -0.08128   -0.00015    0.85885
 19 Sn    0.41466    0.38931    0.91321
 20 Ir    0.02551    0.07174   -0.33290
 21 O     0.32024    0.13032    0.08827
 22 O     0.10187   -0.14688   -0.18494
 23 O    -1.41825    0.02047   -2.50052
 24 O    -0.00001    0.00037    1.36011
 25 Sn    0.00001   -0.01634   -2.34898
 26 Sn   -0.00000   -0.00160    1.44992
 27 O    -2.40980   -0.02171   -0.74338
 28 O     2.40980   -0.02171   -0.74338
 29 O     0.00001    0.00088   -0.06084
 30 O    -0.00001    0.00175    0.34695
 31 Sn   -0.00001   -0.01469    0.78697
 32 Sn   -0.00012   -0.08235    0.16330
 33 O    -0.99056   -0.07532    0.01365
 34 O     0.99059   -0.07541    0.01375
 35 O     0.00015   -0.07331   -0.50717
 36 O    -0.00077   -0.03407    0.00924
 37 Sn   -0.00086   -0.05956    0.04930
 38 Sn   -0.00139    0.05336   -0.00258
 39 O    -0.07316   -0.07635    0.02420
 40 O     0.06915   -0.06858    0.02099
 41 O     0.00824    0.01257    0.00017
 42 O     0.00174   -0.05747   -0.01266
 43 Sn    0.41907   -0.38639    0.90665
 44 Sn   -0.06370    0.04925   -0.00199
 45 O     0.33576   -0.14242    0.08259
 46 O     0.07549    0.13516   -0.18478
 47 O    -0.03310   -0.03669   -0.04419
 48 O    -0.00001   -0.00248    1.39964
 49 Sn    0.00000    0.01147   -2.35279
 50 Sn   -0.00000   -0.00834    1.48909
 51 O    -2.40947    0.02275   -0.74229
 52 O     2.40948    0.02275   -0.74229
 53 O     0.00001    0.00575   -0.01009
 54 O    -0.00001    0.00137    0.29670
 55 Sn    0.00011    0.01841    0.80643
 56 Sn   -0.00011    0.06063    0.19898
 57 O    -0.99061   -0.01218    0.04274
 58 O     0.99060   -0.01218    0.04268
 59 O     0.00015    0.04004   -0.41814
 60 O    -0.00077    0.01778    0.00364
 61 Sn    0.00143    0.00151    0.00007
 62 Sn   -0.00145   -0.06452    0.00647
 63 O    -0.00600    0.00310   -0.00737
 64 O     0.00771    0.00310   -0.00715
 65 O     0.00829   -0.01086   -0.00009
 66 O     0.00181    0.06288   -0.02855
 67 Sn    0.00339   -0.00055    0.02267
 68 Sn   -0.06335   -0.03434    0.00337
 69 O    -0.01650   -0.00379   -0.02317
 70 O    -0.00177   -0.00419   -0.01699
 71 O    -0.03336    0.02240   -0.03391
 72 N    -0.43327   -0.00367    0.48150
 73 N     0.43685    0.00743    0.13808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.339735    1.608450   23.906564    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278700    1.612749   24.254793    ( 0.0000,  0.0000,  0.0000)
  73 N      2.977784    1.601011   25.319625    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:52:07  -2.97   +inf  -452.054821    4      1      
iter:   2  18:56:03  -3.35  -2.86  -452.015298    5      1      
iter:   3  18:59:59  -4.06  -2.97  -452.002221    4      1      
iter:   4  19:03:56  -4.51  -3.30  -451.993461    4      1      
iter:   5  19:07:53  -4.39  -3.51  -451.986797    3      1      
iter:   6  19:11:49  -4.29  -3.61  -451.986688    4      1      
iter:   7  19:15:44  -4.70  -3.82  -451.985838    3      1      
iter:   8  19:19:04  -5.10  -3.88  -451.984686    3      1      
iter:   9  19:22:45  -5.37  -4.09  -451.984443    2      1      
iter:  10  19:26:53  -5.48  -4.12  -451.984508    2      1      
iter:  11  19:31:02  -5.50  -4.28  -451.984672    3      1      
iter:  12  19:35:11  -5.88  -4.51  -451.984698    2      1      
iter:  13  19:39:19  -6.30  -4.60  -451.984749    2      1      
iter:  14  19:43:22  -6.49  -4.75  -451.984680    2      1      
iter:  15  19:47:18  -7.11  -4.91  -451.984683    2      1      
iter:  16  19:51:15  -7.45  -4.99  -451.984665    2      1      

Converged after 16 iterations.

Dipole moment: (-64.582681, -42.534916, -0.225782) |e|*Ang

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

Kinetic:       +773.256224
Potential:     -735.186301
External:        +0.000000
XC:            -508.883324
Entropy (-ST):   -0.352605
Local:          +19.005038
--------------------------
Free energy:   -452.160968
Extrapolated:  -451.984665

Fermi level: -6.66776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.89289    0.20106
  0   316     -6.87826    0.19809
  0   317     -6.73562    0.14743
  0   318     -6.62759    0.08909

  1   315     -6.91039    0.40836
  1   316     -6.88514    0.39906
  1   317     -6.72484    0.28398
  1   318     -6.27986    0.00900



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.39710
  1 Sn    0.00001    0.00483   -2.38725
  2 Sn   -0.00001    0.01012    1.49315
  3 O    -2.38705   -0.00095   -0.72659
  4 O     2.38706   -0.00095   -0.72658
  5 O     0.00001   -0.00776   -0.02103
  6 O    -0.00002   -0.00289    0.29704
  7 Sn   -0.00001   -0.00207    0.77758
  8 Sn    0.00006    0.00481    0.45279
  9 O    -0.93207    0.06532    0.01421
 10 O     0.93210    0.06538    0.01430
 11 O     0.00009   -0.01257   -0.35344
 12 O    -0.00043    0.00025    0.00339
 13 Sn   -0.00022    0.07956    0.03630
 14 Sn   -0.01266    0.00554   -0.32696
 15 O    -0.07477    0.07420    0.03048
 16 O     0.07140    0.06621    0.02722
 17 O     0.01414   -0.02074   -0.21924
 18 O    -0.08002   -0.00003    0.83897
 19 Sn    0.40052    0.39924    0.90686
 20 Ir    0.00023    0.07205   -0.31137
 21 O     0.30583    0.13492    0.10160
 22 O     0.10404   -0.13940   -0.17063
 23 O    -1.36615    0.01351   -2.48820
 24 O    -0.00001    0.00037    1.36071
 25 Sn    0.00001   -0.01635   -2.34946
 26 Sn   -0.00001   -0.00161    1.44811
 27 O    -2.40933   -0.02168   -0.74390
 28 O     2.40933   -0.02168   -0.74389
 29 O     0.00002    0.00080   -0.06078
 30 O    -0.00002    0.00164    0.34794
 31 Sn   -0.00000   -0.01473    0.78520
 32 Sn   -0.00012   -0.08212    0.16145
 33 O    -0.99130   -0.07557    0.01418
 34 O     0.99133   -0.07564    0.01426
 35 O     0.00015   -0.07345   -0.50629
 36 O    -0.00077   -0.03431    0.01090
 37 Sn   -0.00025   -0.05151    0.04476
 38 Sn   -0.00145    0.05334   -0.00287
 39 O    -0.07057   -0.07569    0.02440
 40 O     0.06717   -0.06772    0.02126
 41 O     0.00813    0.01160    0.00143
 42 O     0.00166   -0.05589   -0.01257
 43 Sn    0.40515   -0.39819    0.90161
 44 Sn   -0.06182    0.04942    0.00107
 45 O     0.32158   -0.14695    0.09582
 46 O     0.07758    0.12756   -0.17051
 47 O    -0.03148   -0.03480   -0.04106
 48 O    -0.00001   -0.00248    1.40026
 49 Sn    0.00000    0.01148   -2.35324
 50 Sn   -0.00001   -0.00833    1.48724
 51 O    -2.40900    0.02272   -0.74282
 52 O     2.40900    0.02272   -0.74282
 53 O     0.00002    0.00587   -0.00997
 54 O    -0.00002    0.00151    0.29772
 55 Sn    0.00011    0.01843    0.80456
 56 Sn   -0.00012    0.06040    0.19712
 57 O    -0.99101   -0.01224    0.04306
 58 O     0.99100   -0.01224    0.04300
 59 O     0.00015    0.04021   -0.41724
 60 O    -0.00077    0.01808    0.00529
 61 Sn    0.00145    0.00153   -0.00113
 62 Sn   -0.00150   -0.06446    0.00617
 63 O    -0.00605    0.00304   -0.00684
 64 O     0.00771    0.00305   -0.00660
 65 O     0.00820   -0.00984    0.00113
 66 O     0.00172    0.06133   -0.02847
 67 Sn    0.00362   -0.00048    0.02532
 68 Sn   -0.06151   -0.03444    0.00638
 69 O    -0.01603   -0.00383   -0.02102
 70 O    -0.00190   -0.00423   -0.01468
 71 O    -0.03175    0.02026   -0.03082
 72 N    -0.09926   -0.01865   -0.75030
 73 N     0.11804   -0.00555    1.39671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.325915    1.608266   23.899718    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.267959    1.612411   24.254509    ( 0.0000,  0.0000,  0.0000)
  73 N      2.958553    1.600199   25.323460    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:25:04  -2.83   +inf  -452.033419    4      1      
iter:   2  20:29:13  -3.72  -3.24  -452.036259    4      1      
iter:   3  20:33:22  -4.25  -3.29  -452.028497    4      1      
iter:   4  20:37:31  -4.29  -3.58  -452.024755    3      1      
iter:   5  20:41:39  -4.28  -3.78  -452.022242    4      1      
iter:   6  20:45:43  -4.67  -3.89  -452.022653    3      1      
iter:   7  20:49:41  -5.10  -4.07  -452.022620    3      1      
iter:   8  20:53:38  -5.37  -4.14  -452.022668    2      1      
iter:   9  20:57:34  -5.71  -4.27  -452.022379    3      1      
iter:  10  21:01:31  -5.81  -4.38  -452.022410    2      1      
iter:  11  21:05:28  -6.20  -4.54  -452.022297    2      1      
iter:  12  21:09:24  -6.40  -4.69  -452.022233    2      1      
iter:  13  21:13:21  -6.84  -4.77  -452.022339    2      1      
iter:  14  21:17:18  -7.14  -4.92  -452.022261    2      1      
iter:  15  21:21:14  -7.20  -4.97  -452.022386    2      1      
iter:  16  21:25:10  -7.63  -5.17  -452.022354    2      1      

Converged after 16 iterations.

Dipole moment: (-64.883203, -42.529516, -0.229089) |e|*Ang

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

Kinetic:       +772.404094
Potential:     -734.509864
External:        +0.000000
XC:            -508.741963
Entropy (-ST):   -0.351920
Local:          +19.001339
--------------------------
Free energy:   -452.198315
Extrapolated:  -452.022354

Fermi level: -6.67053

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.89603    0.20113
  0   316     -6.88451    0.19882
  0   317     -6.73705    0.14676
  0   318     -6.62964    0.08870

  1   315     -6.91356    0.40849
  1   316     -6.89209    0.40073
  1   317     -6.72619    0.28251
  1   318     -6.28209    0.00895



Forces in eV/Ang:
  0 O    -0.00001    0.00215    1.39815
  1 Sn    0.00001    0.00483   -2.38572
  2 Sn   -0.00001    0.01013    1.49501
  3 O    -2.38710   -0.00095   -0.72652
  4 O     2.38710   -0.00095   -0.72651
  5 O     0.00001   -0.00775   -0.02187
  6 O    -0.00002   -0.00288    0.29617
  7 Sn    0.00001   -0.00202    0.77936
  8 Sn    0.00002    0.00481    0.45419
  9 O    -0.93224    0.06536    0.01373
 10 O     0.93226    0.06540    0.01381
 11 O     0.00009   -0.01256   -0.35508
 12 O    -0.00056    0.00023    0.00337
 13 Sn    0.00020    0.07809    0.03554
 14 Sn   -0.01257    0.00554   -0.31634
 15 O    -0.07262    0.07254    0.02876
 16 O     0.06977    0.06453    0.02561
 17 O     0.02010   -0.02047   -0.21001
 18 O    -0.07861    0.00015    0.81547
 19 Sn    0.37911    0.40020    0.88395
 20 Ir   -0.02482    0.07090   -0.28466
 21 O     0.29698    0.13291    0.09429
 22 O     0.09605   -0.14064   -0.17867
 23 O    -1.30666    0.01558   -2.45580
 24 O    -0.00001    0.00037    1.36177
 25 Sn    0.00001   -0.01635   -2.34794
 26 Sn   -0.00000   -0.00161    1.44994
 27 O    -2.40937   -0.02169   -0.74383
 28 O     2.40938   -0.02169   -0.74382
 29 O     0.00002    0.00080   -0.06157
 30 O    -0.00002    0.00161    0.34713
 31 Sn    0.00001   -0.01478    0.78697
 32 Sn   -0.00013   -0.08199    0.16313
 33 O    -0.99147   -0.07562    0.01370
 34 O     0.99149   -0.07566    0.01377
 35 O     0.00014   -0.07331   -0.50774
 36 O    -0.00075   -0.03386    0.00957
 37 Sn    0.00018   -0.05008    0.04400
 38 Sn   -0.00142    0.05195   -0.00163
 39 O    -0.06844   -0.07402    0.02269
 40 O     0.06555   -0.06601    0.01966
 41 O     0.00784    0.01194    0.00122
 42 O     0.00166   -0.05381   -0.01270
 43 Sn    0.38411   -0.40186    0.88052
 44 Sn   -0.05937    0.04862   -0.00373
 45 O     0.31292   -0.14500    0.08886
 46 O     0.06963    0.12853   -0.17808
 47 O    -0.03048   -0.03159   -0.04468
 48 O    -0.00001   -0.00246    1.40130
 49 Sn    0.00000    0.01148   -2.35169
 50 Sn   -0.00000   -0.00834    1.48908
 51 O    -2.40905    0.02273   -0.74274
 52 O     2.40905    0.02273   -0.74274
 53 O     0.00002    0.00587   -0.01078
 54 O    -0.00002    0.00154    0.29691
 55 Sn    0.00011    0.01843    0.80625
 56 Sn   -0.00013    0.06028    0.19881
 57 O    -0.99110   -0.01224    0.04260
 58 O     0.99109   -0.01224    0.04254
 59 O     0.00014    0.04007   -0.41869
 60 O    -0.00075    0.01763    0.00396
 61 Sn    0.00140    0.00154   -0.00042
 62 Sn   -0.00147   -0.06307    0.00743
 63 O    -0.00610    0.00305   -0.00739
 64 O     0.00769    0.00305   -0.00713
 65 O     0.00790   -0.01020    0.00084
 66 O     0.00172    0.05926   -0.02864
 67 Sn    0.00331   -0.00041    0.02230
 68 Sn   -0.05908   -0.03345    0.00161
 69 O    -0.01530   -0.00389   -0.02341
 70 O    -0.00177   -0.00428   -0.01728
 71 O    -0.03075    0.01653   -0.03452
 72 N    -0.26975   -0.04005    0.05750
 73 N     0.34259    0.00333    0.49406

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.311888    1.608040   23.892138    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.256302    1.611749   24.256793    ( 0.0000,  0.0000,  0.0000)
  73 N      2.938819    1.599422   25.324367    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:01:06  -2.85   +inf  -452.063639    4      1      
iter:   2  22:04:59  -3.68  -3.34  -452.057830    4      1      
iter:   3  22:08:55  -4.31  -3.47  -452.059247    3      1      
iter:   4  22:12:50  -4.78  -3.66  -452.056972    3      1      
iter:   5  22:16:14  -4.66  -3.92  -452.056273    3      1      
iter:   6  22:19:37  -4.82  -4.08  -452.057181    3      1      
iter:   7  22:23:47  -5.30  -4.14  -452.056241    3      1      
iter:   8  22:27:55  -5.63  -4.22  -452.056546    3      1      
iter:   9  22:32:01  -5.90  -4.46  -452.056437    2      1      
iter:  10  22:36:08  -6.34  -4.52  -452.056505    3      1      
iter:  11  22:40:14  -6.75  -4.71  -452.056480    2      1      
iter:  12  22:44:17  -6.95  -4.80  -452.056541    2      1      
iter:  13  22:48:11  -6.89  -4.92  -452.056557    2      1      
iter:  14  22:52:07  -7.54  -5.10  -452.056544    2      1      

Converged after 14 iterations.

Dipole moment: (-65.187767, -42.529623, -0.226108) |e|*Ang

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

Kinetic:       +772.374999
Potential:     -734.496977
External:        +0.000000
XC:            -508.762650
Entropy (-ST):   -0.351101
Local:          +19.003636
--------------------------
Free energy:   -452.232094
Extrapolated:  -452.056544

Fermi level: -6.66804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.89318    0.20106
  0   316     -6.88614    0.19967
  0   317     -6.73337    0.14617
  0   318     -6.62689    0.08857

  1   315     -6.91077    0.40839
  1   316     -6.89426    0.40253
  1   317     -6.72251    0.28129
  1   318     -6.27945    0.00894



Forces in eV/Ang:
  0 O    -0.00001    0.00216    1.39779
  1 Sn    0.00001    0.00481   -2.38510
  2 Sn   -0.00001    0.01013    1.49569
  3 O    -2.38700   -0.00095   -0.72674
  4 O     2.38701   -0.00095   -0.72674
  5 O     0.00002   -0.00775   -0.02252
  6 O    -0.00003   -0.00289    0.29539
  7 Sn    0.00001   -0.00189    0.78023
  8 Sn   -0.00000    0.00480    0.45395
  9 O    -0.93252    0.06558    0.01355
 10 O     0.93254    0.06559    0.01361
 11 O     0.00007   -0.01257   -0.35600
 12 O    -0.00067    0.00017    0.00583
 13 Sn    0.00068    0.07289    0.03332
 14 Sn   -0.01234    0.00558   -0.30367
 15 O    -0.06946    0.07122    0.02814
 16 O     0.06711    0.06316    0.02512
 17 O     0.02638   -0.01968   -0.19372
 18 O    -0.07685    0.00035    0.78976
 19 Sn    0.35957    0.39798    0.86008
 20 Ir   -0.05071    0.06795   -0.25081
 21 O     0.28460    0.13381    0.09489
 22 O     0.09085   -0.13755   -0.17820
 23 O    -1.23627    0.02839   -2.39255
 24 O    -0.00001    0.00037    1.36141
 25 Sn    0.00001   -0.01633   -2.34732
 26 Sn   -0.00000   -0.00161    1.45060
 27 O    -2.40928   -0.02168   -0.74405
 28 O     2.40928   -0.02168   -0.74405
 29 O     0.00002    0.00077   -0.06228
 30 O    -0.00002    0.00157    0.34633
 31 Sn    0.00002   -0.01491    0.78785
 32 Sn   -0.00013   -0.08183    0.16401
 33 O    -0.99175   -0.07584    0.01351
 34 O     0.99177   -0.07586    0.01357
 35 O     0.00013   -0.07325   -0.50842
 36 O    -0.00073   -0.03369    0.00912
 37 Sn    0.00066   -0.04496    0.04183
 38 Sn   -0.00139    0.05078   -0.00076
 39 O    -0.06531   -0.07266    0.02207
 40 O     0.06295   -0.06460    0.01916
 41 O     0.00766    0.01129    0.00171
 42 O     0.00161   -0.05255   -0.01246
 43 Sn    0.36503   -0.40309    0.85900
 44 Sn   -0.05670    0.04788   -0.00578
 45 O     0.30071   -0.14622    0.09009
 46 O     0.06455    0.12465   -0.17669
 47 O    -0.02885   -0.03071   -0.04416
 48 O    -0.00001   -0.00247    1.40095
 49 Sn    0.00000    0.01148   -2.35104
 50 Sn   -0.00000   -0.00834    1.48973
 51 O    -2.40895    0.02273   -0.74298
 52 O     2.40896    0.02273   -0.74298
 53 O     0.00002    0.00590   -0.01149
 54 O    -0.00002    0.00159    0.29611
 55 Sn    0.00011    0.01843    0.80706
 56 Sn   -0.00013    0.06012    0.19968
 57 O    -0.99115   -0.01224    0.04229
 58 O     0.99114   -0.01224    0.04223
 59 O     0.00014    0.04001   -0.41935
 60 O    -0.00073    0.01747    0.00351
 61 Sn    0.00139    0.00155   -0.00053
 62 Sn   -0.00144   -0.06192    0.00833
 63 O    -0.00596    0.00305   -0.00737
 64 O     0.00749    0.00305   -0.00709
 65 O     0.00773   -0.00952    0.00125
 66 O     0.00166    0.05805   -0.02839
 67 Sn    0.00334   -0.00022    0.02229
 68 Sn   -0.05646   -0.03252   -0.00051
 69 O    -0.01466   -0.00387   -0.02346
 70 O    -0.00185   -0.00426   -0.01728
 71 O    -0.02913    0.01511   -0.03413
 72 N    -0.24230   -0.02964    0.17511
 73 N     0.37658   -0.00971    0.40577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.297653    1.607899   23.884093    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.244503    1.611086   24.259465    ( 0.0000,  0.0000,  0.0000)
  73 N      2.917896    1.598516   25.325496    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:29:57  -2.82   +inf  -452.097379    4      1      
iter:   2  23:34:06  -3.66  -3.36  -452.092110    4      1      
iter:   3  23:38:14  -4.28  -3.50  -452.093757    3      1      
iter:   4  23:42:22  -4.73  -3.66  -452.091493    3      1      
iter:   5  23:46:30  -4.61  -3.91  -452.090833    3      1      
iter:   6  23:50:30  -4.79  -4.07  -452.091623    3      1      
iter:   7  23:54:27  -5.18  -4.14  -452.090622    3      1      
iter:   8  23:58:23  -5.65  -4.19  -452.091074    3      1      
iter:   9  00:02:18  -5.99  -4.43  -452.090927    2      1      
iter:  10  00:06:14  -6.21  -4.49  -452.090975    3      1      
iter:  11  00:10:11  -6.73  -4.68  -452.090948    2      1      
iter:  12  00:14:06  -6.84  -4.75  -452.091016    2      1      
iter:  13  00:18:02  -6.78  -4.87  -452.091011    2      1      
iter:  14  00:21:48  -7.37  -5.14  -452.091016    2      1      
iter:  15  00:25:08  -7.39  -5.17  -452.090991    2      1      
iter:  16  00:28:46  -8.06  -5.44  -452.091014    2      1      

Converged after 16 iterations.

Dipole moment: (-65.493118, -42.529827, -0.222863) |e|*Ang

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

Kinetic:       +772.300175
Potential:     -734.444426
External:        +0.000000
XC:            -508.775503
Entropy (-ST):   -0.350269
Local:          +19.003875
--------------------------
Free energy:   -452.266149
Extrapolated:  -452.091014

Fermi level: -6.66525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.89023    0.20103
  0   316     -6.88740    0.20048
  0   317     -6.72943    0.14559
  0   318     -6.62405    0.08854

  1   315     -6.90770    0.40830
  1   316     -6.89625    0.40431
  1   317     -6.71857    0.28010
  1   318     -6.27675    0.00895



Forces in eV/Ang:
  0 O    -0.00001    0.00216    1.39758
  1 Sn    0.00001    0.00481   -2.38477
  2 Sn   -0.00001    0.01013    1.49607
  3 O    -2.38682   -0.00094   -0.72656
  4 O     2.38683   -0.00094   -0.72656
  5 O     0.00002   -0.00775   -0.02259
  6 O    -0.00003   -0.00288    0.29508
  7 Sn    0.00003   -0.00187    0.78107
  8 Sn   -0.00005    0.00480    0.45366
  9 O    -0.93273    0.06576    0.01346
 10 O     0.93275    0.06575    0.01351
 11 O     0.00007   -0.01257   -0.35664
 12 O    -0.00089    0.00012    0.00796
 13 Sn    0.00096    0.06808    0.03006
 14 Sn   -0.01212    0.00561   -0.29263
 15 O    -0.06646    0.06984    0.02672
 16 O     0.06478    0.06160    0.02367
 17 O     0.03329   -0.01888   -0.17947
 18 O    -0.07536    0.00059    0.75963
 19 Sn    0.33589    0.40185    0.84168
 20 Ir   -0.07683    0.06505   -0.21004
 21 O     0.26996    0.13408    0.09759
 22 O     0.08866   -0.13655   -0.17663
 23 O    -1.20839    0.01990   -2.30288
 24 O    -0.00001    0.00037    1.36118
 25 Sn    0.00001   -0.01633   -2.34699
 26 Sn   -0.00000   -0.00161    1.45100
 27 O    -2.40909   -0.02169   -0.74388
 28 O     2.40910   -0.02169   -0.74387
 29 O     0.00002    0.00074   -0.06235
 30 O    -0.00002    0.00151    0.34608
 31 Sn    0.00003   -0.01493    0.78869
 32 Sn   -0.00014   -0.08162    0.16489
 33 O    -0.99197   -0.07602    0.01342
 34 O     0.99198   -0.07601    0.01347
 35 O     0.00012   -0.07318   -0.50899
 36 O    -0.00071   -0.03345    0.00858
 37 Sn    0.00096   -0.04023    0.03862
 38 Sn   -0.00138    0.05001   -0.00033
 39 O    -0.06236   -0.07125    0.02065
 40 O     0.06067   -0.06301    0.01771
 41 O     0.00732    0.01115    0.00203
 42 O     0.00162   -0.05016   -0.01336
 43 Sn    0.34169   -0.40983    0.84256
 44 Sn   -0.05434    0.04672   -0.00325
 45 O     0.28627   -0.14661    0.09341
 46 O     0.06256    0.12314   -0.17419
 47 O    -0.02762   -0.02838   -0.04243
 48 O    -0.00001   -0.00247    1.40072
 49 Sn    0.00000    0.01148   -2.35069
 50 Sn   -0.00000   -0.00834    1.49013
 51 O    -2.40878    0.02273   -0.74280
 52 O     2.40878    0.02273   -0.74279
 53 O     0.00002    0.00593   -0.01155
 54 O    -0.00002    0.00164    0.29586
 55 Sn    0.00012    0.01842    0.80773
 56 Sn   -0.00014    0.05991    0.20056
 57 O    -0.99116   -0.01224    0.04209
 58 O     0.99115   -0.01224    0.04203
 59 O     0.00013    0.03996   -0.41992
 60 O    -0.00071    0.01724    0.00297
 61 Sn    0.00132    0.00156   -0.00080
 62 Sn   -0.00142   -0.06117    0.00877
 63 O    -0.00588    0.00304   -0.00750
 64 O     0.00735    0.00305   -0.00723
 65 O     0.00739   -0.00938    0.00147
 66 O     0.00166    0.05561   -0.02939
 67 Sn    0.00309   -0.00021    0.02334
 68 Sn   -0.05412   -0.03125    0.00188
 69 O    -0.01484   -0.00396   -0.02258
 70 O    -0.00075   -0.00434   -0.01663
 71 O    -0.02790    0.01229   -0.03240
 72 N    -0.27067   -0.02788    0.25203
 73 N     0.28393   -0.01202    0.24173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.283035    1.607694   23.875256    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.232385    1.610384   24.262601    ( 0.0000,  0.0000,  0.0000)
  73 N      2.895481    1.597581   25.325803    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:59:15  -2.78   +inf  -452.135860    4      1      
iter:   2  01:03:12  -3.59  -3.29  -452.128353    4      1      
iter:   3  01:07:08  -4.21  -3.41  -452.130175    4      1      
iter:   4  01:11:04  -4.67  -3.61  -452.127356    3      1      
iter:   5  01:15:00  -4.62  -3.88  -452.126582    3      1      
iter:   6  01:18:57  -4.70  -4.02  -452.127707    3      1      
iter:   7  01:22:51  -5.24  -4.07  -452.126863    3      1      
iter:   8  01:26:45  -5.45  -4.24  -452.126878    3      1      
iter:   9  01:30:32  -5.75  -4.42  -452.126765    2      1      
iter:  10  01:33:51  -6.25  -4.47  -452.126877    3      1      
iter:  11  01:37:27  -6.53  -4.67  -452.126835    2      1      
iter:  12  01:41:34  -6.67  -4.80  -452.126923    2      1      
iter:  13  01:45:29  -7.05  -4.99  -452.126924    2      1      
iter:  14  01:49:23  -7.29  -5.02  -452.126869    2      1      
iter:  15  01:53:18  -7.83  -5.27  -452.126877    2      1      

Converged after 15 iterations.

Dipole moment: (-65.798164, -42.531074, -0.218223) |e|*Ang

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

Kinetic:       +772.383467
Potential:     -734.517689
External:        +0.000000
XC:            -508.818074
Entropy (-ST):   -0.349325
Local:          +19.000082
--------------------------
Free energy:   -452.301539
Extrapolated:  -452.126877

Fermi level: -6.66149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.88934    0.20157
  0   316     -6.88504    0.20075
  0   317     -6.72457    0.14504
  0   318     -6.62007    0.08842

  1   315     -6.90380    0.40826
  1   316     -6.89752    0.40611
  1   317     -6.71371    0.27897
  1   318     -6.27288    0.00894



Forces in eV/Ang:
  0 O    -0.00001    0.00216    1.39731
  1 Sn    0.00001    0.00479   -2.38461
  2 Sn   -0.00000    0.01013    1.49640
  3 O    -2.38676   -0.00094   -0.72675
  4 O     2.38676   -0.00094   -0.72675
  5 O     0.00002   -0.00775   -0.02299
  6 O    -0.00003   -0.00289    0.29463
  7 Sn    0.00004   -0.00178    0.78170
  8 Sn   -0.00008    0.00480    0.45294
  9 O    -0.93299    0.06601    0.01333
 10 O     0.93300    0.06598    0.01337
 11 O     0.00006   -0.01257   -0.35740
 12 O    -0.00101    0.00006    0.01096
 13 Sn    0.00134    0.06203    0.02681
 14 Sn   -0.01187    0.00563   -0.27939
 15 O    -0.06304    0.06831    0.02574
 16 O     0.06186    0.06003    0.02280
 17 O     0.03938   -0.01809   -0.16077
 18 O    -0.07347    0.00083    0.72891
 19 Sn    0.31422    0.39789    0.81340
 20 Ir   -0.10085    0.06212   -0.17579
 21 O     0.25581    0.13459    0.09882
 22 O     0.08466   -0.13392   -0.17537
 23 O    -1.12902    0.01932   -2.21240
 24 O    -0.00001    0.00037    1.36091
 25 Sn    0.00001   -0.01631   -2.34683
 26 Sn   -0.00000   -0.00161    1.45133
 27 O    -2.40903   -0.02169   -0.74407
 28 O     2.40904   -0.02169   -0.74406
 29 O     0.00002    0.00070   -0.06278
 30 O    -0.00002    0.00145    0.34561
 31 Sn    0.00005   -0.01502    0.78932
 32 Sn   -0.00015   -0.08139    0.16556
 33 O    -0.99223   -0.07628    0.01330
 34 O     0.99224   -0.07624    0.01333
 35 O     0.00011   -0.07314   -0.50957
 36 O    -0.00068   -0.03328    0.00813
 37 Sn    0.00135   -0.03424    0.03540
 38 Sn   -0.00133    0.04887    0.00043
 39 O    -0.05898   -0.06968    0.01967
 40 O     0.05780   -0.06140    0.01682
 41 O     0.00709    0.01062    0.00250
 42 O     0.00157   -0.04849   -0.01299
 43 Sn    0.32047   -0.40981    0.81702
 44 Sn   -0.05162    0.04627   -0.00457
 45 O     0.27232   -0.14739    0.09528
 46 O     0.05871    0.11981   -0.17195
 47 O    -0.02599   -0.02723   -0.04191
 48 O    -0.00001   -0.00248    1.40045
 49 Sn    0.00000    0.01148   -2.35050
 50 Sn   -0.00000   -0.00834    1.49046
 51 O    -2.40871    0.02273   -0.74299
 52 O     2.40872    0.02273   -0.74299
 53 O     0.00002    0.00597   -0.01199
 54 O    -0.00002    0.00171    0.29540
 55 Sn    0.00012    0.01842    0.80828
 56 Sn   -0.00015    0.05967    0.20123
 57 O    -0.99116   -0.01223    0.04183
 58 O     0.99116   -0.01224    0.04177
 59 O     0.00012    0.03992   -0.42048
 60 O    -0.00068    0.01707    0.00253
 61 Sn    0.00129    0.00157   -0.00119
 62 Sn   -0.00138   -0.06005    0.00956
 63 O    -0.00577    0.00305   -0.00753
 64 O     0.00718    0.00305   -0.00724
 65 O     0.00716   -0.00882    0.00186
 66 O     0.00161    0.05398   -0.02905
 67 Sn    0.00303   -0.00007    0.02306
 68 Sn   -0.05141   -0.03064    0.00046
 69 O    -0.01435   -0.00398   -0.02243
 70 O    -0.00054   -0.00435   -0.01653
 71 O    -0.02628    0.01058   -0.03197
 72 N    -0.25115   -0.02571    0.28428
 73 N     0.29638    0.00152    0.17841

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.267798    1.607421   23.865287    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.219339    1.609545   24.266648    ( 0.0000,  0.0000,  0.0000)
  73 N      2.870777    1.596850   25.325115    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:28:38  -2.70   +inf  -452.178905    4      1      
iter:   2  02:32:46  -3.47  -3.17  -452.166318    4      1      
iter:   3  02:36:53  -4.09  -3.28  -452.167611    4      1      
iter:   4  02:41:00  -4.56  -3.53  -452.163616    3      1      
iter:   5  02:45:05  -4.61  -3.81  -452.162571    3      1      
iter:   6  02:49:00  -4.53  -3.91  -452.164180    3      1      
iter:   7  02:52:56  -5.08  -3.96  -452.163657    3      1      
iter:   8  02:56:51  -5.25  -4.07  -452.162824    2      1      
iter:   9  03:00:44  -5.68  -4.38  -452.162744    2      1      
iter:  10  03:04:40  -6.03  -4.44  -452.163011    2      1      
iter:  11  03:08:34  -6.13  -4.69  -452.163039    2      1      
iter:  12  03:12:29  -6.74  -4.70  -452.163023    2      1      
iter:  13  03:16:23  -6.91  -4.85  -452.162966    2      1      
iter:  14  03:20:18  -7.56  -5.14  -452.162950    2      1      

Converged after 14 iterations.

Dipole moment: (-66.102243, -42.533775, -0.211208) |e|*Ang

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

Kinetic:       +772.680317
Potential:     -734.760293
External:        +0.000000
XC:            -508.904128
Entropy (-ST):   -0.348266
Local:          +18.995286
--------------------------
Free energy:   -452.337082
Extrapolated:  -452.162950

Fermi level: -6.65575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.88896    0.20256
  0   316     -6.87864    0.20063
  0   317     -6.71774    0.14449
  0   318     -6.61421    0.08836

  1   315     -6.90008    0.40892
  1   316     -6.89509    0.40726
  1   317     -6.70690    0.27785
  1   318     -6.26712    0.00894



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.39697
  1 Sn    0.00000    0.00478   -2.38470
  2 Sn   -0.00000    0.01013    1.49621
  3 O    -2.38685   -0.00094   -0.72720
  4 O     2.38686   -0.00094   -0.72720
  5 O     0.00002   -0.00776   -0.02326
  6 O    -0.00003   -0.00289    0.29437
  7 Sn    0.00005   -0.00169    0.78204
  8 Sn   -0.00011    0.00480    0.45162
  9 O    -0.93327    0.06628    0.01328
 10 O     0.93328    0.06622    0.01330
 11 O     0.00006   -0.01258   -0.35801
 12 O    -0.00114   -0.00002    0.01462
 13 Sn    0.00180    0.05512    0.02314
 14 Sn   -0.01172    0.00567   -0.26519
 15 O    -0.05919    0.06666    0.02471
 16 O     0.05852    0.05836    0.02194
 17 O     0.04561   -0.01697   -0.13863
 18 O    -0.07167    0.00110    0.69695
 19 Sn    0.29059    0.39592    0.78217
 20 Ir   -0.12585    0.05775   -0.14420
 21 O     0.24113    0.13601    0.10071
 22 O     0.08092   -0.12995   -0.17254
 23 O    -1.06996    0.02931   -2.16987
 24 O    -0.00001    0.00038    1.36055
 25 Sn    0.00000   -0.01629   -2.34692
 26 Sn   -0.00000   -0.00161    1.45114
 27 O    -2.40913   -0.02169   -0.74452
 28 O     2.40913   -0.02169   -0.74451
 29 O     0.00002    0.00066   -0.06310
 30 O    -0.00002    0.00138    0.34535
 31 Sn    0.00005   -0.01511    0.78968
 32 Sn   -0.00015   -0.08116    0.16601
 33 O    -0.99251   -0.07655    0.01324
 34 O     0.99252   -0.07649    0.01326
 35 O     0.00011   -0.07310   -0.51004
 36 O    -0.00066   -0.03309    0.00778
 37 Sn    0.00182   -0.02747    0.03180
 38 Sn   -0.00133    0.04768    0.00128
 39 O    -0.05521   -0.06798    0.01863
 40 O     0.05453   -0.05968    0.01595
 41 O     0.00684    0.01006    0.00321
 42 O     0.00148   -0.04674   -0.01273
 43 Sn    0.29737   -0.41265    0.78898
 44 Sn   -0.04880    0.04642   -0.00683
 45 O     0.25790   -0.14913    0.09785
 46 O     0.05511    0.11500   -0.16800
 47 O    -0.02438   -0.02709   -0.04116
 48 O    -0.00001   -0.00249    1.40009
 49 Sn    0.00000    0.01148   -2.35057
 50 Sn   -0.00000   -0.00834    1.49027
 51 O    -2.40882    0.02273   -0.74345
 52 O     2.40882    0.02273   -0.74345
 53 O     0.00002    0.00602   -0.01230
 54 O    -0.00002    0.00178    0.29514
 55 Sn    0.00011    0.01841    0.80843
 56 Sn   -0.00015    0.05944    0.20168
 57 O    -0.99116   -0.01223    0.04160
 58 O     0.99115   -0.01224    0.04155
 59 O     0.00011    0.03990   -0.42092
 60 O    -0.00066    0.01690    0.00219
 61 Sn    0.00129    0.00158   -0.00176
 62 Sn   -0.00137   -0.05886    0.01045
 63 O    -0.00555    0.00304   -0.00753
 64 O     0.00689    0.00305   -0.00721
 65 O     0.00691   -0.00821    0.00246
 66 O     0.00151    0.05226   -0.02883
 67 Sn    0.00284    0.00012    0.02220
 68 Sn   -0.04861   -0.03056   -0.00180
 69 O    -0.01387   -0.00400   -0.02206
 70 O    -0.00020   -0.00436   -0.01620
 71 O    -0.02466    0.00978   -0.03136
 72 N    -0.14700   -0.02135    0.07621
 73 N     0.29229   -0.00578    0.29115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.252182    1.607233   23.854322    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.206506    1.608607   24.268699    ( 0.0000,  0.0000,  0.0000)
  73 N      2.843181    1.596073   25.325457    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:48:48  -2.64   +inf  -452.205488    4      1      
iter:   2  03:52:53  -3.51  -3.35  -452.200205    4      1      
iter:   3  03:56:59  -4.06  -3.56  -452.201670    3      1      
iter:   4  04:00:55  -4.43  -3.60  -452.199054    3      1      
iter:   5  04:04:50  -4.34  -3.81  -452.197718    4      1      
iter:   6  04:08:44  -4.55  -3.98  -452.198183    3      1      
iter:   7  04:12:36  -4.94  -4.10  -452.197656    3      1      
iter:   8  04:16:30  -5.47  -4.17  -452.197948    3      1      
iter:   9  04:20:23  -5.73  -4.31  -452.197678    2      1      
iter:  10  04:24:16  -5.79  -4.37  -452.197801    3      1      
iter:  11  04:28:10  -6.44  -4.55  -452.197725    2      1      
iter:  12  04:31:47  -6.45  -4.65  -452.197701    2      1      
iter:  13  04:35:07  -6.60  -4.80  -452.197743    2      1      
iter:  14  04:38:38  -6.88  -5.02  -452.197784    2      1      
iter:  15  04:42:40  -7.16  -5.12  -452.197778    2      1      
iter:  16  04:46:41  -7.56  -5.26  -452.197788    2      1      

Converged after 16 iterations.

Dipole moment: (-66.391497, -42.533110, -0.209030) |e|*Ang

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

Kinetic:       +772.448696
Potential:     -734.573146
External:        +0.000000
XC:            -508.887836
Entropy (-ST):   -0.347118
Local:          +18.988056
--------------------------
Free energy:   -452.371347
Extrapolated:  -452.197788

Fermi level: -6.65394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.89314    0.20360
  0   316     -6.87648    0.20056
  0   317     -6.71460    0.14382
  0   318     -6.61203    0.08816

  1   315     -6.90424    0.41082
  1   316     -6.89379    0.40743
  1   317     -6.70368    0.27638
  1   318     -6.26513    0.00892



Forces in eV/Ang:
  0 O    -0.00002    0.00215    1.39715
  1 Sn    0.00001    0.00478   -2.38388
  2 Sn   -0.00000    0.01013    1.49723
  3 O    -2.38688   -0.00094   -0.72701
  4 O     2.38689   -0.00094   -0.72700
  5 O     0.00002   -0.00775   -0.02342
  6 O    -0.00003   -0.00288    0.29384
  7 Sn    0.00006   -0.00164    0.78341
  8 Sn   -0.00015    0.00479    0.45165
  9 O    -0.93351    0.06645    0.01316
 10 O     0.93351    0.06637    0.01317
 11 O     0.00005   -0.01259   -0.35908
 12 O    -0.00130   -0.00010    0.01664
 13 Sn    0.00188    0.04982    0.01947
 14 Sn   -0.01124    0.00573   -0.25043
 15 O    -0.05571    0.06461    0.02280
 16 O     0.05553    0.05626    0.01997
 17 O     0.05114   -0.01568   -0.12344
 18 O    -0.06936    0.00145    0.65517
 19 Sn    0.26496    0.38571    0.74667
 20 Ir   -0.14512    0.05302   -0.10562
 21 O     0.22380    0.13419    0.10113
 22 O     0.07838   -0.13114   -0.17400
 23 O    -1.00965    0.04426   -2.09383
 24 O    -0.00001    0.00037    1.36073
 25 Sn    0.00001   -0.01629   -2.34610
 26 Sn   -0.00000   -0.00161    1.45218
 27 O    -2.40915   -0.02170   -0.74432
 28 O     2.40916   -0.02170   -0.74431
 29 O     0.00002    0.00063   -0.06327
 30 O    -0.00002    0.00131    0.34490
 31 Sn    0.00007   -0.01514    0.79105
 32 Sn   -0.00016   -0.08091    0.16720
 33 O    -0.99275   -0.07672    0.01312
 34 O     0.99275   -0.07665    0.01313
 35 O     0.00009   -0.07296   -0.51094
 36 O    -0.00064   -0.03273    0.00699
 37 Sn    0.00190   -0.02229    0.02821
 38 Sn   -0.00121    0.04642    0.00189
 39 O    -0.05181   -0.06589    0.01672
 40 O     0.05163   -0.05753    0.01399
 41 O     0.00646    0.01017    0.00337
 42 O     0.00156   -0.04385   -0.01330
 43 Sn    0.27226   -0.40716    0.75692
 44 Sn   -0.04615    0.04439   -0.00472
 45 O     0.24074   -0.14758    0.09932
 46 O     0.05291    0.11530   -0.16780
 47 O    -0.02286   -0.02447   -0.04019
 48 O    -0.00001   -0.00247    1.40027
 49 Sn    0.00000    0.01148   -2.34972
 50 Sn   -0.00000   -0.00834    1.49131
 51 O    -2.40885    0.02273   -0.74324
 52 O     2.40885    0.02273   -0.74324
 53 O     0.00002    0.00604   -0.01247
 54 O    -0.00002    0.00184    0.29470
 55 Sn    0.00011    0.01840    0.80963
 56 Sn   -0.00016    0.05919    0.20286
 57 O    -0.99117   -0.01223    0.04140
 58 O     0.99117   -0.01223    0.04135
 59 O     0.00010    0.03977   -0.42180
 60 O    -0.00064    0.01654    0.00139
 61 Sn    0.00120    0.00158   -0.00184
 62 Sn   -0.00125   -0.05768    0.01109
 63 O    -0.00551    0.00305   -0.00783
 64 O     0.00680    0.00305   -0.00753
 65 O     0.00654   -0.00830    0.00249
 66 O     0.00159    0.04935   -0.02948
 67 Sn    0.00266    0.00018    0.02278
 68 Sn   -0.04594   -0.02845   -0.00006
 69 O    -0.01399   -0.00410   -0.02158
 70 O     0.00085   -0.00445   -0.01597
 71 O    -0.02313    0.00648   -0.03043
 72 N    -0.23000   -0.02070    0.39165
 73 N     0.43399    0.00100   -0.12764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.235650    1.607213   23.841896    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.192139    1.607542   24.272929    ( 0.0000,  0.0000,  0.0000)
  73 N      2.813745    1.595284   25.322392    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:09:14  -2.57   +inf  -452.257492    4      1      
iter:   2  05:13:05  -3.30  -3.06  -452.236659    4      1      
iter:   3  05:17:00  -3.93  -3.18  -452.237927    4      1      
iter:   4  05:20:55  -4.38  -3.43  -452.231928    4      1      
iter:   5  05:24:48  -4.51  -3.73  -452.230456    3      1      
iter:   6  05:28:39  -4.33  -3.80  -452.232250    3      1      
iter:   7  05:32:13  -4.83  -3.84  -452.231753    3      1      
iter:   8  05:35:34  -5.10  -3.95  -452.230765    3      1      
iter:   9  05:39:13  -5.39  -4.26  -452.230447    3      1      
iter:  10  05:43:18  -5.80  -4.36  -452.230780    2      1      
iter:  11  05:47:22  -6.20  -4.64  -452.230732    2      1      
iter:  12  05:51:27  -6.46  -4.66  -452.230827    2      1      
iter:  13  05:55:32  -6.99  -4.80  -452.230731    2      1      
iter:  14  05:59:37  -6.90  -4.95  -452.230754    2      1      
iter:  15  06:03:42  -7.08  -5.16  -452.230724    2      1      
iter:  16  06:07:31  -7.57  -5.28  -452.230727    2      1      

Converged after 16 iterations.

Dipole moment: (-66.666575, -42.537543, -0.199976) |e|*Ang

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

Kinetic:       +773.007068
Potential:     -735.026022
External:        +0.000000
XC:            -509.027168
Entropy (-ST):   -0.345797
Local:          +18.988293
--------------------------
Free energy:   -452.403626
Extrapolated:  -452.230727

Fermi level: -6.64654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.89295    0.20480
  0   316     -6.86818    0.20038
  0   317     -6.70601    0.14321
  0   318     -6.60445    0.08807

  1   315     -6.90455    0.41314
  1   316     -6.88578    0.40722
  1   317     -6.69507    0.27511
  1   318     -6.25769    0.00892



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39660
  1 Sn    0.00001    0.00476   -2.38388
  2 Sn   -0.00000    0.01013    1.49703
  3 O    -2.38699   -0.00094   -0.72738
  4 O     2.38700   -0.00093   -0.72737
  5 O     0.00002   -0.00775   -0.02371
  6 O    -0.00003   -0.00288    0.29346
  7 Sn    0.00007   -0.00152    0.78396
  8 Sn   -0.00018    0.00478    0.45035
  9 O    -0.93385    0.06676    0.01313
 10 O     0.93384    0.06666    0.01312
 11 O     0.00004   -0.01259   -0.35976
 12 O    -0.00145   -0.00020    0.02084
 13 Sn    0.00227    0.04204    0.01523
 14 Sn   -0.01103    0.00578   -0.23392
 15 O    -0.05120    0.06249    0.02149
 16 O     0.05153    0.05414    0.01881
 17 O     0.05732   -0.01424   -0.09871
 18 O    -0.06731    0.00168    0.61487
 19 Sn    0.23841    0.37955    0.70552
 20 Ir   -0.16724    0.04776   -0.08471
 21 O     0.20656    0.13524    0.10327
 22 O     0.07538   -0.12719   -0.17008
 23 O    -0.91369    0.04969   -1.97062
 24 O    -0.00001    0.00038    1.36017
 25 Sn    0.00000   -0.01627   -2.34610
 26 Sn   -0.00000   -0.00161    1.45198
 27 O    -2.40926   -0.02170   -0.74468
 28 O     2.40927   -0.02170   -0.74468
 29 O     0.00002    0.00059   -0.06361
 30 O    -0.00002    0.00123    0.34452
 31 Sn    0.00008   -0.01526    0.79160
 32 Sn   -0.00016   -0.08064    0.16785
 33 O    -0.99309   -0.07704    0.01310
 34 O     0.99309   -0.07694    0.01309
 35 O     0.00008   -0.07288   -0.51147
 36 O    -0.00061   -0.03246    0.00656
 37 Sn    0.00229   -0.01464    0.02409
 38 Sn   -0.00119    0.04504    0.00266
 39 O    -0.04739   -0.06373    0.01539
 40 O     0.04772   -0.05537    0.01280
 41 O     0.00614    0.00957    0.00431
 42 O     0.00148   -0.04142   -0.01325
 43 Sn    0.24602   -0.40547    0.71916
 44 Sn   -0.04308    0.04378   -0.00753
 45 O     0.22371   -0.14893    0.10222
 46 O     0.05045    0.11035   -0.16258
 47 O    -0.02107   -0.02447   -0.03817
 48 O    -0.00001   -0.00248    1.39972
 49 Sn    0.00000    0.01148   -2.34969
 50 Sn   -0.00000   -0.00834    1.49111
 51 O    -2.40897    0.02273   -0.74362
 52 O     2.40897    0.02273   -0.74361
 53 O     0.00002    0.00609   -0.01282
 54 O    -0.00002    0.00192    0.29432
 55 Sn    0.00011    0.01840    0.80994
 56 Sn   -0.00016    0.05892    0.20350
 57 O    -0.99117   -0.01223    0.04117
 58 O     0.99116   -0.01223    0.04113
 59 O     0.00008    0.03971   -0.42231
 60 O    -0.00061    0.01627    0.00098
 61 Sn    0.00117    0.00157   -0.00271
 62 Sn   -0.00123   -0.05635    0.01188
 63 O    -0.00534    0.00306   -0.00782
 64 O     0.00655    0.00306   -0.00750
 65 O     0.00622   -0.00760    0.00335
 66 O     0.00150    0.04699   -0.02939
 67 Sn    0.00244    0.00021    0.02110
 68 Sn   -0.04288   -0.02776   -0.00299
 69 O    -0.01325   -0.00411   -0.02109
 70 O     0.00109   -0.00443   -0.01559
 71 O    -0.02131    0.00646   -0.02836
 72 N    -0.10907   -0.00939    0.14242
 73 N     0.45032   -0.01616    0.08514

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.219382    1.607309   23.828991    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.178005    1.606499   24.276080    ( 0.0000,  0.0000,  0.0000)
  73 N      2.783229    1.594322   25.319459    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:30:05  -2.55   +inf  -452.277492    4      1      
iter:   2  06:33:57  -3.34  -3.14  -452.261619    4      1      
iter:   3  06:37:54  -3.93  -3.25  -452.264575    4      1      
iter:   4  06:41:48  -4.36  -3.47  -452.259478    4      1      
iter:   5  06:45:20  -4.45  -3.78  -452.258111    3      1      
iter:   6  06:48:40  -4.40  -3.86  -452.259666    3      1      
iter:   7  06:52:04  -4.91  -3.93  -452.259086    3      1      
iter:   8  06:56:07  -5.14  -4.06  -452.258518    3      1      
iter:   9  07:00:10  -5.50  -4.33  -452.258320    2      1      
iter:  10  07:04:15  -5.96  -4.39  -452.258494    2      1      
iter:  11  07:08:20  -6.20  -4.64  -452.258441    2      1      
iter:  12  07:12:25  -6.54  -4.73  -452.258567    2      1      
iter:  13  07:16:33  -7.11  -4.83  -452.258486    2      1      
iter:  14  07:20:33  -6.99  -4.97  -452.258468    2      1      
iter:  15  07:24:26  -7.16  -5.13  -452.258427    2      1      
iter:  16  07:28:12  -7.36  -5.25  -452.258451    2      1      
iter:  17  07:32:00  -7.84  -5.46  -452.258461    2      1      

Converged after 17 iterations.

Dipole moment: (-66.895296, -42.540912, -0.193362) |e|*Ang

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

Kinetic:       +773.351513
Potential:     -735.308278
External:        +0.000000
XC:            -509.120843
Entropy (-ST):   -0.344400
Local:          +18.991347
--------------------------
Free energy:   -452.430661
Extrapolated:  -452.258461

Fermi level: -6.64103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.89512    0.20599
  0   316     -6.86195    0.20024
  0   317     -6.69921    0.14255
  0   318     -6.59868    0.08793

  1   315     -6.90747    0.41551
  1   316     -6.87970    0.40703
  1   317     -6.68821    0.27369
  1   318     -6.25211    0.00891



Forces in eV/Ang:
  0 O    -0.00002    0.00215    1.39653
  1 Sn    0.00001    0.00475   -2.38326
  2 Sn   -0.00000    0.01013    1.49809
  3 O    -2.38688   -0.00093   -0.72726
  4 O     2.38689   -0.00093   -0.72725
  5 O     0.00002   -0.00775   -0.02394
  6 O    -0.00003   -0.00288    0.29292
  7 Sn    0.00008   -0.00146    0.78510
  8 Sn   -0.00021    0.00478    0.44973
  9 O    -0.93417    0.06701    0.01299
 10 O     0.93416    0.06689    0.01297
 11 O     0.00003   -0.01260   -0.36080
 12 O    -0.00158   -0.00028    0.02408
 13 Sn    0.00240    0.03519    0.01072
 14 Sn   -0.01053    0.00581   -0.21711
 15 O    -0.04706    0.06020    0.01976
 16 O     0.04785    0.05182    0.01708
 17 O     0.06275   -0.01294   -0.07802
 18 O    -0.06464    0.00185    0.56682
 19 Sn    0.21213    0.36254    0.65873
 20 Ir   -0.18524    0.04334   -0.06354
 21 O     0.18751    0.13374    0.10505
 22 O     0.07337   -0.12714   -0.16937
 23 O    -0.86904    0.05678   -1.79474
 24 O    -0.00001    0.00038    1.36010
 25 Sn    0.00001   -0.01627   -2.34548
 26 Sn   -0.00000   -0.00161    1.45306
 27 O    -2.40915   -0.02171   -0.74457
 28 O     2.40916   -0.02171   -0.74456
 29 O     0.00002    0.00055   -0.06386
 30 O    -0.00002    0.00115    0.34403
 31 Sn    0.00009   -0.01532    0.79275
 32 Sn   -0.00017   -0.08035    0.16879
 33 O    -0.99342   -0.07730    0.01296
 34 O     0.99341   -0.07718    0.01294
 35 O     0.00007   -0.07277   -0.51232
 36 O    -0.00059   -0.03210    0.00596
 37 Sn    0.00243   -0.00788    0.01968
 38 Sn   -0.00108    0.04357    0.00320
 39 O    -0.04334   -0.06140    0.01366
 40 O     0.04413   -0.05302    0.01106
 41 O     0.00578    0.00939    0.00499
 42 O     0.00152   -0.03860   -0.01312
 43 Sn    0.21997   -0.39249    0.67575
 44 Sn   -0.04012    0.04237   -0.00800
 45 O     0.20467   -0.14771    0.10487
 46 O     0.04926    0.10933   -0.16029
 47 O    -0.01938   -0.02235   -0.03653
 48 O    -0.00001   -0.00247    1.39964
 49 Sn    0.00000    0.01148   -2.34904
 50 Sn   -0.00000   -0.00833    1.49219
 51 O    -2.40886    0.02273   -0.74350
 52 O     2.40887    0.02273   -0.74350
 53 O     0.00002    0.00612   -0.01307
 54 O    -0.00002    0.00200    0.29384
 55 Sn    0.00011    0.01839    0.81090
 56 Sn   -0.00017    0.05863    0.20443
 57 O    -0.99121   -0.01223    0.04090
 58 O     0.99120   -0.01223    0.04086
 59 O     0.00007    0.03962   -0.42313
 60 O    -0.00059    0.01593    0.00040
 61 Sn    0.00110    0.00155   -0.00327
 62 Sn   -0.00111   -0.05493    0.01242
 63 O    -0.00525    0.00307   -0.00791
 64 O     0.00640    0.00307   -0.00760
 65 O     0.00587   -0.00735    0.00398
 66 O     0.00153    0.04420   -0.02920
 67 Sn    0.00223    0.00015    0.02054
 68 Sn   -0.03991   -0.02650   -0.00388
 69 O    -0.01302   -0.00413   -0.02031
 70 O     0.00174   -0.00443   -0.01501
 71 O    -0.01959    0.00463   -0.02667
 72 N    -0.08171   -0.01393    0.13339
 73 N     0.43317   -0.03526    0.12513

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.202668    1.607606   23.815802    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.163869    1.605333   24.279231    ( 0.0000,  0.0000,  0.0000)
  73 N      2.751359    1.593025   25.316899    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:58  -2.52   +inf  -452.297891    4      1      
iter:   2  07:58:56  -3.35  -3.20  -452.285812    4      1      
iter:   3  08:02:52  -3.91  -3.33  -452.289691    4      1      
iter:   4  08:06:45  -4.33  -3.48  -452.285166    4      1      
iter:   5  08:10:37  -4.36  -3.79  -452.283759    3      1      
iter:   6  08:14:19  -4.42  -3.90  -452.284919    3      1      
iter:   7  08:17:38  -4.94  -3.99  -452.284164    3      1      
iter:   8  08:20:57  -5.18  -4.16  -452.284147    3      1      
iter:   9  08:24:59  -5.47  -4.33  -452.283969    2      1      
iter:  10  08:29:02  -5.84  -4.42  -452.284010    2      1      
iter:  11  08:33:06  -6.14  -4.61  -452.284088    2      1      
iter:  12  08:37:09  -6.31  -4.85  -452.284095    2      1      
iter:  13  08:41:13  -7.03  -4.89  -452.284023    2      1      
iter:  14  08:45:15  -7.33  -5.03  -452.284024    2      1      
iter:  15  08:49:13  -7.35  -5.14  -452.283958    2      1      
iter:  16  08:53:11  -8.11  -5.24  -452.283985    2      1      

Converged after 16 iterations.

Dipole moment: (-67.077228, -42.543726, -0.187181) |e|*Ang

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

Kinetic:       +773.542145
Potential:     -735.467967
External:        +0.000000
XC:            -509.180502
Entropy (-ST):   -0.342998
Local:          +18.993839
--------------------------
Free energy:   -452.455483
Extrapolated:  -452.283985

Fermi level: -6.63606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.89836    0.20718
  0   316     -6.85636    0.20012
  0   317     -6.69302    0.14193
  0   318     -6.59336    0.08774

  1   315     -6.91158    0.41787
  1   316     -6.87424    0.40686
  1   317     -6.68193    0.27232
  1   318     -6.24702    0.00890



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39605
  1 Sn    0.00000    0.00474   -2.38291
  2 Sn   -0.00000    0.01013    1.49857
  3 O    -2.38677   -0.00093   -0.72715
  4 O     2.38678   -0.00093   -0.72714
  5 O     0.00002   -0.00775   -0.02402
  6 O    -0.00003   -0.00288    0.29248
  7 Sn    0.00009   -0.00135    0.78605
  8 Sn   -0.00023    0.00478    0.44900
  9 O    -0.93446    0.06729    0.01287
 10 O     0.93445    0.06715    0.01284
 11 O     0.00002   -0.01261   -0.36173
 12 O    -0.00168   -0.00037    0.02753
 13 Sn    0.00267    0.02774    0.00629
 14 Sn   -0.01019    0.00583   -0.19976
 15 O    -0.04271    0.05777    0.01814
 16 O     0.04385    0.04953    0.01568
 17 O     0.06780   -0.01162   -0.05651
 18 O    -0.06201    0.00191    0.52228
 19 Sn    0.18674    0.34296    0.60690
 20 Ir   -0.20324    0.03894   -0.03671
 21 O     0.16994    0.13306    0.10513
 22 O     0.06884   -0.12509   -0.16814
 23 O    -0.84644    0.07488   -1.67477
 24 O    -0.00001    0.00038    1.35961
 25 Sn    0.00000   -0.01625   -2.34513
 26 Sn   -0.00000   -0.00162    1.45354
 27 O    -2.40904   -0.02171   -0.74446
 28 O     2.40905   -0.02171   -0.74445
 29 O     0.00002    0.00050   -0.06397
 30 O    -0.00002    0.00107    0.34361
 31 Sn    0.00009   -0.01542    0.79371
 32 Sn   -0.00017   -0.08006    0.16985
 33 O    -0.99371   -0.07758    0.01284
 34 O     0.99370   -0.07745    0.01280
 35 O     0.00005   -0.07267   -0.51309
 36 O    -0.00056   -0.03179    0.00530
 37 Sn    0.00270   -0.00056    0.01539
 38 Sn   -0.00100    0.04198    0.00402
 39 O    -0.03909   -0.05895    0.01204
 40 O     0.04023   -0.05071    0.00965
 41 O     0.00548    0.00915    0.00559
 42 O     0.00144   -0.03602   -0.01265
 43 Sn    0.19446   -0.37562    0.62650
 44 Sn   -0.03695    0.04134   -0.00905
 45 O     0.18710   -0.14729    0.10558
 46 O     0.04584    0.10624   -0.15778
 47 O    -0.01764   -0.02189   -0.03558
 48 O    -0.00001   -0.00248    1.39915
 49 Sn    0.00000    0.01148   -2.34865
 50 Sn   -0.00000   -0.00833    1.49266
 51 O    -2.40876    0.02273   -0.74339
 52 O     2.40876    0.02273   -0.74339
 53 O     0.00002    0.00617   -0.01318
 54 O    -0.00002    0.00209    0.29343
 55 Sn    0.00010    0.01838    0.81167
 56 Sn   -0.00017    0.05834    0.20548
 57 O    -0.99119   -0.01222    0.04061
 58 O     0.99118   -0.01223    0.04057
 59 O     0.00005    0.03954   -0.42388
 60 O    -0.00056    0.01562   -0.00023
 61 Sn    0.00107    0.00152   -0.00374
 62 Sn   -0.00103   -0.05340    0.01322
 63 O    -0.00515    0.00309   -0.00793
 64 O     0.00624    0.00309   -0.00760
 65 O     0.00557   -0.00701    0.00455
 66 O     0.00144    0.04171   -0.02859
 67 Sn    0.00197   -0.00004    0.01883
 68 Sn   -0.03677   -0.02565   -0.00516
 69 O    -0.01254   -0.00410   -0.01995
 70 O     0.00225   -0.00437   -0.01476
 71 O    -0.01778    0.00515   -0.02553
 72 N    -0.11574   -0.01326    0.24716
 73 N     0.51089   -0.02475   -0.07383

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.183020    1.608413   23.799980    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.146828    1.603865   24.285085    ( 0.0000,  0.0000,  0.0000)
  73 N      2.714537    1.591526   25.309954    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:15:52  -2.38   +inf  -452.366040    4      1      
iter:   2  09:19:45  -3.08  -2.91  -452.323547    5      1      
iter:   3  09:23:37  -3.71  -3.06  -452.325479    4      1      
iter:   4  09:26:58  -4.17  -3.31  -452.315525    4      1      
iter:   5  09:30:17  -4.34  -3.63  -452.312892    3      1      
iter:   6  09:33:35  -4.11  -3.66  -452.313557    3      1      
iter:   7  09:36:54  -4.51  -3.75  -452.313328    3      1      
iter:   8  09:40:14  -5.00  -3.89  -452.312871    3      1      
iter:   9  09:43:33  -5.15  -3.95  -452.312016    3      1      
iter:  10  09:46:49  -5.35  -4.24  -452.312529    2      1      
iter:  11  09:50:08  -5.81  -4.40  -452.312588    2      1      
iter:  12  09:54:10  -6.17  -4.52  -452.312618    2      1      
iter:  13  09:58:17  -6.51  -4.54  -452.312509    2      1      
iter:  14  10:02:21  -6.90  -4.65  -452.312614    2      1      
iter:  15  10:06:27  -6.68  -4.66  -452.312422    2      1      
iter:  16  10:10:30  -7.21  -5.06  -452.312448    2      1      
iter:  17  10:14:29  -7.38  -5.16  -452.312469    2      1      
iter:  18  10:18:29  -7.55  -5.34  -452.312483    2      1      

Converged after 18 iterations.

Dipole moment: (-67.207901, -42.553122, -0.174259) |e|*Ang

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

Kinetic:       +774.655366
Potential:     -736.367573
External:        +0.000000
XC:            -509.424677
Entropy (-ST):   -0.341035
Local:          +18.994919
--------------------------
Free energy:   -452.483000
Extrapolated:  -452.312483

Fermi level: -6.62508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.89822    0.20863
  0   316     -6.84388    0.19981
  0   317     -6.68069    0.14123
  0   318     -6.58254    0.08782

  1   315     -6.91242    0.42067
  1   316     -6.86189    0.40638
  1   317     -6.66955    0.27084
  1   318     -6.23634    0.00893



Forces in eV/Ang:
  0 O    -0.00002    0.00215    1.39623
  1 Sn    0.00000    0.00471   -2.38280
  2 Sn   -0.00000    0.01013    1.49883
  3 O    -2.38679   -0.00092   -0.72750
  4 O     2.38680   -0.00092   -0.72749
  5 O     0.00002   -0.00775   -0.02446
  6 O    -0.00003   -0.00288    0.29220
  7 Sn    0.00010   -0.00124    0.78663
  8 Sn   -0.00026    0.00478    0.44677
  9 O    -0.93498    0.06770    0.01298
 10 O     0.93496    0.06755    0.01293
 11 O     0.00000   -0.01262   -0.36238
 12 O    -0.00183   -0.00049    0.03330
 13 Sn    0.00285    0.01739    0.00012
 14 Sn   -0.00961    0.00583   -0.17931
 15 O    -0.03712    0.05511    0.01658
 16 O     0.03879    0.04693    0.01419
 17 O     0.07373   -0.01003   -0.02523
 18 O    -0.05825    0.00164    0.46397
 19 Sn    0.15681    0.31912    0.54625
 20 Ir   -0.22134    0.03424   -0.02982
 21 O     0.14599    0.13255    0.10913
 22 O     0.06681   -0.12051   -0.16127
 23 O    -0.70462    0.06049   -1.54437
 24 O    -0.00001    0.00038    1.35977
 25 Sn    0.00000   -0.01623   -2.34502
 26 Sn   -0.00000   -0.00161    1.45380
 27 O    -2.40906   -0.02171   -0.74482
 28 O     2.40907   -0.02171   -0.74481
 29 O     0.00002    0.00043   -0.06445
 30 O    -0.00003    0.00095    0.34333
 31 Sn    0.00011   -0.01552    0.79430
 32 Sn   -0.00017   -0.07965    0.17018
 33 O    -0.99423   -0.07800    0.01294
 34 O     0.99421   -0.07785    0.01290
 35 O     0.00004   -0.07262   -0.51354
 36 O    -0.00052   -0.03148    0.00506
 37 Sn    0.00289    0.00972    0.00943
 38 Sn   -0.00088    0.04049    0.00462
 39 O    -0.03363   -0.05631    0.01048
 40 O     0.03531   -0.04813    0.00815
 41 O     0.00505    0.00838    0.00700
 42 O     0.00145   -0.03295   -0.01245
 43 Sn    0.16394   -0.35115    0.56686
 44 Sn   -0.03302    0.03992   -0.01150
 45 O     0.16267   -0.14697    0.11018
 46 O     0.04589    0.10053   -0.14953
 47 O    -0.01534   -0.02029   -0.03252
 48 O    -0.00001   -0.00248    1.39932
 49 Sn    0.00000    0.01148   -2.34849
 50 Sn   -0.00000   -0.00834    1.49293
 51 O    -2.40879    0.02273   -0.74376
 52 O     2.40879    0.02273   -0.74375
 53 O     0.00002    0.00624   -0.01367
 54 O    -0.00002    0.00220    0.29315
 55 Sn    0.00010    0.01837    0.81206
 56 Sn   -0.00017    0.05792    0.20578
 57 O    -0.99126   -0.01222    0.04049
 58 O     0.99124   -0.01222    0.04046
 59 O     0.00004    0.03950   -0.42430
 60 O    -0.00052    0.01531   -0.00042
 61 Sn    0.00100    0.00145   -0.00498
 62 Sn   -0.00090   -0.05199    0.01375
 63 O    -0.00489    0.00314   -0.00780
 64 O     0.00592    0.00313   -0.00749
 65 O     0.00514   -0.00604    0.00607
 66 O     0.00143    0.03877   -0.02804
 67 Sn    0.00176   -0.00053    0.01724
 68 Sn   -0.03287   -0.02493   -0.00815
 69 O    -0.01188   -0.00398   -0.01892
 70 O     0.00250   -0.00421   -0.01390
 71 O    -0.01539    0.00614   -0.02204
 72 N     0.09472    0.00237   -0.34281
 73 N     0.20934    0.00918    0.43623

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.164109    1.609408   23.783179    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.131270    1.602498   24.286804    ( 0.0000,  0.0000,  0.0000)
  73 N      2.674887    1.590436   25.304794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:36:53  -2.35   +inf  -452.353419    4      1      
iter:   2  10:40:49  -3.17  -3.19  -452.341095    4      1      
iter:   3  10:44:44  -3.68  -3.34  -452.345776    4      1      
iter:   4  10:48:40  -4.06  -3.41  -452.340269    4      1      
iter:   5  10:52:34  -4.09  -3.70  -452.338017    4      1      
iter:   6  10:56:29  -4.20  -3.84  -452.338771    3      1      
iter:   7  10:59:50  -4.64  -3.94  -452.337924    3      1      
iter:   8  11:03:10  -4.98  -4.06  -452.338148    2      1      
iter:   9  11:07:03  -5.22  -4.24  -452.337868    2      1      
iter:  10  11:11:08  -5.69  -4.42  -452.338001    2      1      
iter:  11  11:15:13  -6.10  -4.49  -452.337992    2      1      
iter:  12  11:19:09  -6.24  -4.72  -452.337951    2      1      
iter:  13  11:22:47  -6.75  -4.82  -452.337892    2      1      
iter:  14  11:26:24  -6.98  -4.93  -452.337919    2      1      
iter:  15  11:29:59  -7.19  -5.04  -452.337880    2      1      
iter:  16  11:33:31  -7.63  -5.18  -452.337896    2      1      

Converged after 16 iterations.

Dipole moment: (-67.230957, -42.555262, -0.169448) |e|*Ang

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

Kinetic:       +774.721880
Potential:     -736.421002
External:        +0.000000
XC:            -509.459743
Entropy (-ST):   -0.339246
Local:          +18.990591
--------------------------
Free energy:   -452.507519
Extrapolated:  -452.337896

Fermi level: -6.62125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.90562    0.21000
  0   316     -6.83963    0.19973
  0   317     -6.67542    0.14049
  0   318     -6.57802    0.08746

  1   315     -6.92125    0.42337
  1   316     -6.85773    0.40627
  1   317     -6.66412    0.26914
  1   318     -6.23214    0.00889



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39589
  1 Sn    0.00000    0.00469   -2.38192
  2 Sn   -0.00000    0.01013    1.49998
  3 O    -2.38678   -0.00092   -0.72768
  4 O     2.38679   -0.00092   -0.72767
  5 O     0.00003   -0.00775   -0.02505
  6 O    -0.00003   -0.00288    0.29124
  7 Sn    0.00011   -0.00110    0.78823
  8 Sn   -0.00027    0.00477    0.44682
  9 O    -0.93526    0.06795    0.01258
 10 O     0.93525    0.06778    0.01252
 11 O    -0.00001   -0.01263   -0.36405
 12 O    -0.00187   -0.00060    0.03611
 13 Sn    0.00294    0.01015   -0.00414
 14 Sn   -0.00907    0.00581   -0.15794
 15 O    -0.03218    0.05172    0.01430
 16 O     0.03401    0.04383    0.01216
 17 O     0.07768   -0.00843   -0.00418
 18 O    -0.05466    0.00125    0.40831
 19 Sn    0.12937    0.28328    0.47237
 20 Ir   -0.23215    0.02946   -0.00928
 21 O     0.12763    0.13006    0.10693
 22 O     0.05909   -0.11991   -0.16213
 23 O    -0.68287    0.03777   -1.34076
 24 O    -0.00001    0.00039    1.35944
 25 Sn    0.00000   -0.01621   -2.34414
 26 Sn   -0.00000   -0.00161    1.45496
 27 O    -2.40905   -0.02172   -0.74499
 28 O     2.40906   -0.02172   -0.74498
 29 O     0.00002    0.00039   -0.06510
 30 O    -0.00002    0.00087    0.34242
 31 Sn    0.00011   -0.01565    0.79591
 32 Sn   -0.00017   -0.07935    0.17180
 33 O    -0.99452   -0.07826    0.01255
 34 O     0.99450   -0.07809    0.01249
 35 O     0.00001   -0.07243   -0.51493
 36 O    -0.00049   -0.03095    0.00382
 37 Sn    0.00299    0.01683    0.00542
 38 Sn   -0.00071    0.03801    0.00580
 39 O    -0.02884   -0.05295    0.00820
 40 O     0.03069   -0.04505    0.00612
 41 O     0.00471    0.00850    0.00733
 42 O     0.00136   -0.02985   -0.01145
 43 Sn    0.13559   -0.31214    0.49203
 44 Sn   -0.02937    0.03840   -0.01414
 45 O     0.14365   -0.14463    0.10840
 46 O     0.04052    0.09876   -0.14912
 47 O    -0.01353   -0.01985   -0.03229
 48 O    -0.00001   -0.00249    1.39898
 49 Sn    0.00000    0.01148   -2.34758
 50 Sn   -0.00000   -0.00834    1.49408
 51 O    -2.40878    0.02273   -0.74393
 52 O     2.40879    0.02273   -0.74393
 53 O     0.00002    0.00628   -0.01431
 54 O    -0.00002    0.00228    0.29225
 55 Sn    0.00009    0.01836    0.81343
 56 Sn   -0.00017    0.05763    0.20738
 57 O    -0.99125   -0.01221    0.03997
 58 O     0.99123   -0.01221    0.03994
 59 O     0.00001    0.03932   -0.42566
 60 O    -0.00049    0.01478   -0.00160
 61 Sn    0.00095    0.00137   -0.00512
 62 Sn   -0.00074   -0.04961    0.01483
 63 O    -0.00482    0.00318   -0.00808
 64 O     0.00577    0.00318   -0.00774
 65 O     0.00480   -0.00595    0.00653
 66 O     0.00132    0.03583   -0.02669
 67 Sn    0.00137   -0.00118    0.01367
 68 Sn   -0.02925   -0.02418   -0.01123
 69 O    -0.01125   -0.00384   -0.01872
 70 O     0.00291   -0.00402   -0.01389
 71 O    -0.01348    0.00895   -0.02129
 72 N    -0.04813    0.00869    0.02664
 73 N     0.36515    0.00679    0.03052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.145022    1.610252   23.766040    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.114514    1.601284   24.291577    ( 0.0000,  0.0000,  0.0000)
  73 N      2.636171    1.589474   25.294786    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:58:48  -2.34   +inf  -452.407993    4      1      
iter:   2  12:02:19  -3.04  -2.92  -452.365037    5      1      
iter:   3  12:05:40  -3.64  -3.07  -452.369041    4      1      
iter:   4  12:08:43  -4.08  -3.31  -452.359217    4      1      
iter:   5  12:11:47  -4.28  -3.63  -452.357047    3      1      
iter:   6  12:15:26  -4.06  -3.66  -452.358414    3      1      
iter:   7  12:19:05  -4.50  -3.72  -452.357024    3      1      
iter:   8  12:22:44  -4.93  -3.99  -452.356858    2      1      
iter:   9  12:26:23  -5.15  -4.04  -452.356284    3      1      
iter:  10  12:30:02  -5.32  -4.26  -452.356613    3      1      
iter:  11  12:33:41  -5.92  -4.34  -452.356772    2      1      
iter:  12  12:37:20  -6.18  -4.49  -452.356859    2      1      
iter:  13  12:40:58  -6.46  -4.55  -452.356733    2      1      
iter:  14  12:44:28  -6.89  -4.65  -452.356822    2      1      
iter:  15  12:47:56  -6.81  -4.69  -452.356617    2      1      
iter:  16  12:51:22  -6.95  -4.88  -452.356682    2      1      
iter:  17  12:54:48  -7.23  -5.09  -452.356709    2      1      
iter:  18  12:58:14  -7.49  -5.34  -452.356723    2      1      

Converged after 18 iterations.

Dipole moment: (-67.139128, -42.564654, -0.156548) |e|*Ang

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

Kinetic:       +775.951332
Potential:     -737.404522
External:        +0.000000
XC:            -509.724083
Entropy (-ST):   -0.337171
Local:          +18.989135
--------------------------
Free energy:   -452.525309
Extrapolated:  -452.356723

Fermi level: -6.61052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.90802    0.21143
  0   316     -6.82761    0.19947
  0   317     -6.66344    0.13984
  0   318     -6.56722    0.08743

  1   315     -6.91638    0.42451
  1   316     -6.84583    0.40586
  1   317     -6.65205    0.26772
  1   318     -6.22155    0.00891



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39554
  1 Sn    0.00000    0.00467   -2.38175
  2 Sn   -0.00000    0.01013    1.50012
  3 O    -2.38677   -0.00092   -0.72787
  4 O     2.38677   -0.00092   -0.72786
  5 O     0.00003   -0.00775   -0.02514
  6 O    -0.00003   -0.00289    0.29100
  7 Sn    0.00012   -0.00097    0.78903
  8 Sn   -0.00029    0.00477    0.44501
  9 O    -0.93574    0.06831    0.01272
 10 O     0.93572    0.06813    0.01265
 11 O    -0.00003   -0.01264   -0.36468
 12 O    -0.00199   -0.00070    0.04133
 13 Sn    0.00300    0.00037   -0.01037
 14 Sn   -0.00843    0.00577   -0.13727
 15 O    -0.02665    0.04863    0.01258
 16 O     0.02891    0.04089    0.01053
 17 O     0.08256   -0.00707    0.02335
 18 O    -0.05036    0.00082    0.34355
 19 Sn    0.10017    0.24759    0.40189
 20 Ir   -0.24263    0.02569   -0.01417
 21 O     0.10257    0.12851    0.11091
 22 O     0.05736   -0.11567   -0.15502
 23 O    -0.58718    0.03779   -1.14809
 24 O    -0.00001    0.00039    1.35907
 25 Sn    0.00000   -0.01620   -2.34396
 26 Sn   -0.00000   -0.00162    1.45510
 27 O    -2.40904   -0.02172   -0.74519
 28 O     2.40904   -0.02172   -0.74517
 29 O     0.00002    0.00033   -0.06521
 30 O    -0.00002    0.00077    0.34221
 31 Sn    0.00012   -0.01578    0.79672
 32 Sn   -0.00017   -0.07899    0.17245
 33 O    -0.99499   -0.07863    0.01268
 34 O     0.99497   -0.07845    0.01261
 35 O    -0.00000   -0.07231   -0.51538
 36 O    -0.00045   -0.03058    0.00364
 37 Sn    0.00306    0.02657   -0.00060
 38 Sn   -0.00057    0.03640    0.00623
 39 O    -0.02344   -0.04989    0.00647
 40 O     0.02572   -0.04215    0.00447
 41 O     0.00424    0.00797    0.00889
 42 O     0.00137   -0.02643   -0.01116
 43 Sn    0.10575   -0.27389    0.42090
 44 Sn   -0.02551    0.03617   -0.01510
 45 O     0.11791   -0.14309    0.11265
 46 O     0.04095    0.09357   -0.14079
 47 O    -0.01120   -0.01897   -0.02825
 48 O    -0.00001   -0.00249    1.39862
 49 Sn    0.00000    0.01148   -2.34736
 50 Sn   -0.00000   -0.00833    1.49422
 51 O    -2.40878    0.02273   -0.74413
 52 O     2.40878    0.02273   -0.74412
 53 O     0.00002    0.00634   -0.01443
 54 O    -0.00002    0.00239    0.29203
 55 Sn    0.00008    0.01835    0.81395
 56 Sn   -0.00017    0.05725    0.20802
 57 O    -0.99130   -0.01221    0.03987
 58 O     0.99128   -0.01221    0.03985
 59 O    -0.00001    0.03922   -0.42610
 60 O    -0.00045    0.01441   -0.00173
 61 Sn    0.00087    0.00129   -0.00657
 62 Sn   -0.00059   -0.04806    0.01521
 63 O    -0.00470    0.00324   -0.00780
 64 O     0.00558    0.00323   -0.00748
 65 O     0.00434   -0.00522    0.00821
 66 O     0.00131    0.03254   -0.02597
 67 Sn    0.00111   -0.00172    0.01160
 68 Sn   -0.02541   -0.02272   -0.01268
 69 O    -0.01046   -0.00371   -0.01739
 70 O     0.00315   -0.00385   -0.01274
 71 O    -0.01107    0.01107   -0.01689
 72 N     0.11711   -0.01127   -0.53505
 73 N     0.20602   -0.00803    0.53938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.127167    1.611140   23.749589    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.099934    1.599952   24.290369    ( 0.0000,  0.0000,  0.0000)
  73 N      2.596657    1.588490   25.288645    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:20:56  -2.34   +inf  -452.381451    4      1      
iter:   2  13:24:32  -3.20  -3.29  -452.377453    3      1      
iter:   3  13:28:08  -3.58  -3.47  -452.372310    4      1      
iter:   4  13:31:43  -3.89  -3.60  -452.372297    3      1      
iter:   5  13:35:19  -4.07  -3.60  -452.368604    4      1      
iter:   6  13:38:54  -4.27  -3.81  -452.368532    3      1      
iter:   7  13:42:31  -4.69  -3.95  -452.368600    2      1      
iter:   8  13:46:00  -4.89  -4.05  -452.368604    2      1      
iter:   9  13:49:28  -5.04  -4.23  -452.368171    3      1      
iter:  10  13:52:56  -5.78  -4.36  -452.368241    3      1      
iter:  11  13:56:24  -5.97  -4.47  -452.368068    2      1      
iter:  12  13:59:52  -6.03  -4.54  -452.368257    3      1      
iter:  13  14:03:20  -6.39  -4.68  -452.368334    3      1      
iter:  14  14:06:49  -6.92  -4.83  -452.368368    2      1      
iter:  15  14:10:17  -6.84  -4.86  -452.368377    2      1      
iter:  16  14:13:45  -6.86  -5.03  -452.368284    3      1      
iter:  17  14:16:57  -7.55  -5.19  -452.368334    2      1      

Converged after 17 iterations.

Dipole moment: (-66.934171, -42.563944, -0.156076) |e|*Ang

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

Kinetic:       +775.590800
Potential:     -737.109106
External:        +0.000000
XC:            -509.671298
Entropy (-ST):   -0.335425
Local:          +18.988983
--------------------------
Free energy:   -452.536046
Extrapolated:  -452.368334

Fermi level: -6.61031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.91562    0.21220
  0   316     -6.82771    0.19953
  0   317     -6.66180    0.13910
  0   318     -6.56606    0.08693

  1   315     -6.91610    0.42450
  1   316     -6.84600    0.40599
  1   317     -6.65015    0.26592
  1   318     -6.22078    0.00886



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39531
  1 Sn    0.00000    0.00467   -2.38063
  2 Sn   -0.00000    0.01013    1.50145
  3 O    -2.38686   -0.00091   -0.72831
  4 O     2.38687   -0.00091   -0.72830
  5 O     0.00003   -0.00775   -0.02632
  6 O    -0.00003   -0.00288    0.28955
  7 Sn    0.00013   -0.00083    0.79111
  8 Sn   -0.00030    0.00476    0.44626
  9 O    -0.93593    0.06839    0.01202
 10 O     0.93591    0.06821    0.01195
 11 O    -0.00005   -0.01265   -0.36669
 12 O    -0.00205   -0.00081    0.04196
 13 Sn    0.00283   -0.00467   -0.01399
 14 Sn   -0.00769    0.00575   -0.11773
 15 O    -0.02244    0.04502    0.01001
 16 O     0.02482    0.03760    0.00822
 17 O     0.08619   -0.00543    0.03382
 18 O    -0.04576    0.00032    0.28430
 19 Sn    0.07496    0.20202    0.32719
 20 Ir   -0.25073    0.02086    0.01352
 21 O     0.08392    0.12376    0.10873
 22 O     0.04838   -0.11848   -0.15871
 23 O    -0.53619    0.03457   -0.98717
 24 O    -0.00001    0.00039    1.35885
 25 Sn    0.00000   -0.01619   -2.34285
 26 Sn   -0.00000   -0.00162    1.45644
 27 O    -2.40913   -0.02172   -0.74562
 28 O     2.40914   -0.02173   -0.74561
 29 O     0.00002    0.00031   -0.06643
 30 O    -0.00002    0.00072    0.34083
 31 Sn    0.00013   -0.01591    0.79881
 32 Sn   -0.00017   -0.07882    0.17463
 33 O    -0.99518   -0.07872    0.01199
 34 O     0.99517   -0.07854    0.01192
 35 O    -0.00003   -0.07203   -0.51719
 36 O    -0.00041   -0.02993    0.00216
 37 Sn    0.00290    0.03152   -0.00399
 38 Sn   -0.00034    0.03380    0.00715
 39 O    -0.01938   -0.04630    0.00391
 40 O     0.02177   -0.03889    0.00216
 41 O     0.00390    0.00867    0.00905
 42 O     0.00130   -0.02335   -0.01000
 43 Sn    0.07979   -0.22355    0.34373
 44 Sn   -0.02237    0.03302   -0.01265
 45 O     0.09835   -0.13848    0.11089
 46 O     0.03446    0.09502   -0.14275
 47 O    -0.00950   -0.01893   -0.02744
 48 O    -0.00001   -0.00248    1.39839
 49 Sn    0.00000    0.01148   -2.34624
 50 Sn   -0.00000   -0.00833    1.49555
 51 O    -2.40888    0.02273   -0.74455
 52 O     2.40889    0.02273   -0.74455
 53 O     0.00002    0.00636   -0.01564
 54 O    -0.00002    0.00244    0.29067
 55 Sn    0.00007    0.01834    0.81572
 56 Sn   -0.00017    0.05708    0.21018
 57 O    -0.99133   -0.01220    0.03914
 58 O     0.99130   -0.01220    0.03912
 59 O    -0.00003    0.03896   -0.42787
 60 O    -0.00042    0.01376   -0.00316
 61 Sn    0.00081    0.00121   -0.00631
 62 Sn   -0.00035   -0.04555    0.01605
 63 O    -0.00470    0.00328   -0.00821
 64 O     0.00553    0.00327   -0.00787
 65 O     0.00400   -0.00571    0.00847
 66 O     0.00124    0.02960   -0.02446
 67 Sn    0.00076   -0.00231    0.00951
 68 Sn   -0.02228   -0.02032   -0.01064
 69 O    -0.01040   -0.00358   -0.01635
 70 O     0.00417   -0.00366   -0.01189
 71 O    -0.00930    0.01423   -0.01568
 72 N    -0.26061    0.04475    0.19519
 73 N     0.64578    0.00473   -0.14217

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.109553    1.612317   23.732497    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.082161    1.599120   24.291046    ( 0.0000,  0.0000,  0.0000)
  73 N      2.558243    1.587678   25.277524    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:50  -2.34   +inf  -452.403748    4      1      
iter:   2  14:46:28  -3.13  -3.05  -452.378028    5      1      
iter:   3  14:50:21  -3.64  -3.16  -452.383244    4      1      
iter:   4  14:54:05  -4.04  -3.39  -452.376876    4      1      
iter:   5  14:57:47  -4.16  -3.68  -452.376102    3      1      
iter:   6  15:01:30  -4.13  -3.81  -452.377727    3      1      
iter:   7  15:05:12  -4.53  -3.80  -452.375602    3      1      
iter:   8  15:08:54  -5.02  -4.09  -452.376177    3      1      
iter:   9  15:12:36  -5.36  -4.16  -452.375668    2      1      
iter:  10  15:16:18  -5.82  -4.42  -452.375995    2      1      
iter:  11  15:20:00  -6.08  -4.49  -452.375970    2      1      
iter:  12  15:23:37  -6.04  -4.60  -452.375848    2      1      
iter:  13  15:26:51  -6.68  -4.67  -452.375765    2      1      
iter:  14  15:30:03  -6.83  -4.74  -452.375801    2      1      
iter:  15  15:33:16  -7.04  -4.99  -452.375756    2      1      
iter:  16  15:37:04  -7.36  -5.12  -452.375774    2      1      
iter:  17  15:40:52  -7.85  -5.31  -452.375770    2      1      

Converged after 17 iterations.

Dipole moment: (-66.612848, -42.570287, -0.147578) |e|*Ang

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

Kinetic:       +776.509749
Potential:     -737.845868
External:        +0.000000
XC:            -509.863395
Entropy (-ST):   -0.333562
Local:          +18.990525
--------------------------
Free energy:   -452.542551
Extrapolated:  -452.375770

Fermi level: -6.60344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.90844    0.21217
  0   316     -6.82048    0.19946
  0   317     -6.65391    0.13857
  0   318     -6.55850    0.08656

  1   315     -6.90891    0.42444
  1   316     -6.83886    0.40590
  1   317     -6.64202    0.26457
  1   318     -6.21361    0.00883



Forces in eV/Ang:
  0 O    -0.00002    0.00218    1.39436
  1 Sn    0.00000    0.00466   -2.37982
  2 Sn   -0.00000    0.01013    1.50225
  3 O    -2.38672   -0.00091   -0.72869
  4 O     2.38673   -0.00091   -0.72868
  5 O     0.00003   -0.00776   -0.02709
  6 O    -0.00003   -0.00288    0.28841
  7 Sn    0.00014   -0.00063    0.79247
  8 Sn   -0.00032    0.00476    0.44622
  9 O    -0.93630    0.06865    0.01163
 10 O     0.93627    0.06845    0.01154
 11 O    -0.00008   -0.01266   -0.36804
 12 O    -0.00216   -0.00086    0.04510
 13 Sn    0.00314   -0.01153   -0.01797
 14 Sn   -0.00726    0.00567   -0.09733
 15 O    -0.01744    0.04171    0.00846
 16 O     0.02023    0.03446    0.00691
 17 O     0.09245   -0.00466    0.05316
 18 O    -0.04158   -0.00035    0.22484
 19 Sn    0.05214    0.15035    0.24447
 20 Ir   -0.26889    0.01954    0.00111
 21 O     0.06418    0.12169    0.10903
 22 O     0.04186   -0.11755   -0.15740
 23 O    -0.48079    0.03189   -0.77973
 24 O    -0.00001    0.00039    1.35788
 25 Sn    0.00000   -0.01617   -2.34204
 26 Sn   -0.00000   -0.00162    1.45721
 27 O    -2.40899   -0.02173   -0.74601
 28 O     2.40900   -0.02173   -0.74600
 29 O     0.00002    0.00027   -0.06723
 30 O    -0.00002    0.00064    0.33971
 31 Sn    0.00014   -0.01611    0.80017
 32 Sn   -0.00017   -0.07860    0.17607
 33 O    -0.99555   -0.07898    0.01160
 34 O     0.99553   -0.07878    0.01150
 35 O    -0.00005   -0.07185   -0.51830
 36 O    -0.00037   -0.02941    0.00146
 37 Sn    0.00322    0.03837   -0.00777
 38 Sn   -0.00023    0.03140    0.00789
 39 O    -0.01448   -0.04306    0.00237
 40 O     0.01730   -0.03582    0.00085
 41 O     0.00359    0.00840    0.01042
 42 O     0.00116   -0.02042   -0.00874
 43 Sn    0.05592   -0.16232    0.25528
 44 Sn   -0.01883    0.03097   -0.01726
 45 O     0.07765   -0.13621    0.11090
 46 O     0.03029    0.09333   -0.14074
 47 O    -0.00747   -0.01978   -0.02443
 48 O    -0.00001   -0.00251    1.39743
 49 Sn    0.00000    0.01148   -2.34539
 50 Sn   -0.00000   -0.00833    1.49633
 51 O    -2.40875    0.02273   -0.74495
 52 O     2.40875    0.02273   -0.74495
 53 O     0.00002    0.00640   -0.01644
 54 O    -0.00002    0.00251    0.28955
 55 Sn    0.00007    0.01834    0.81683
 56 Sn   -0.00017    0.05686    0.21159
 57 O    -0.99140   -0.01220    0.03859
 58 O     0.99136   -0.01220    0.03858
 59 O    -0.00005    0.03879   -0.42898
 60 O    -0.00038    0.01324   -0.00380
 61 Sn    0.00078    0.00111   -0.00713
 62 Sn   -0.00025   -0.04321    0.01668
 63 O    -0.00472    0.00333   -0.00794
 64 O     0.00549    0.00332   -0.00759
 65 O     0.00370   -0.00522    0.01007
 66 O     0.00108    0.02680   -0.02275
 67 Sn    0.00043   -0.00311    0.00439
 68 Sn   -0.01877   -0.01924   -0.01568
 69 O    -0.00897   -0.00339   -0.01586
 70 O     0.00361   -0.00344   -0.01147
 71 O    -0.00719    0.01899   -0.01209
 72 N    -0.19236    0.03678    0.05536
 73 N     0.52234    0.03760   -0.11492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.096484    1.613638   23.718975    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.068128    1.598817   24.288564    ( 0.0000,  0.0000,  0.0000)
  73 N      2.528278    1.588001   25.265101    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:05:31  -2.53   +inf  -452.404081    4      1      
iter:   2  16:09:13  -3.30  -3.08  -452.380492    5      1      
iter:   3  16:12:55  -3.82  -3.19  -452.383598    4      1      
iter:   4  16:16:37  -4.17  -3.52  -452.379775    3      1      
iter:   5  16:20:20  -4.21  -3.74  -452.380313    3      1      
iter:   6  16:24:02  -4.33  -3.92  -452.380808    2      1      
iter:   7  16:27:43  -4.69  -3.88  -452.378745    3      1      
iter:   8  16:31:25  -5.26  -4.12  -452.379546    3      1      
iter:   9  16:35:07  -5.69  -4.36  -452.379273    2      1      
iter:  10  16:38:49  -5.92  -4.48  -452.379252    2      1      
iter:  11  16:42:09  -6.14  -4.57  -452.379552    2      1      
iter:  12  16:45:23  -6.57  -4.73  -452.379453    2      1      
iter:  13  16:48:46  -7.08  -4.89  -452.379360    2      1      
iter:  14  16:52:38  -7.58  -5.01  -452.379403    2      1      

Converged after 14 iterations.

Dipole moment: (-66.293297, -42.573938, -0.143473) |e|*Ang

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

Kinetic:       +777.392334
Potential:     -738.547659
External:        +0.000000
XC:            -510.045682
Entropy (-ST):   -0.331921
Local:          +18.987564
--------------------------
Free energy:   -452.545363
Extrapolated:  -452.379403

Fermi level: -6.60012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.90538    0.21220
  0   316     -6.81732    0.19949
  0   317     -6.64955    0.13802
  0   318     -6.55451    0.08620

  1   315     -6.90587    0.42449
  1   316     -6.83576    0.40597
  1   317     -6.63740    0.26317
  1   318     -6.20994    0.00880



Forces in eV/Ang:
  0 O    -0.00002    0.00217    1.39379
  1 Sn    0.00000    0.00465   -2.37913
  2 Sn    0.00000    0.01013    1.50313
  3 O    -2.38702   -0.00091   -0.72955
  4 O     2.38702   -0.00091   -0.72953
  5 O     0.00003   -0.00776   -0.02818
  6 O    -0.00003   -0.00288    0.28715
  7 Sn    0.00014   -0.00042    0.79379
  8 Sn   -0.00032    0.00476    0.44703
  9 O    -0.93644    0.06865    0.01099
 10 O     0.93642    0.06842    0.01087
 11 O    -0.00009   -0.01266   -0.36966
 12 O    -0.00222   -0.00090    0.04509
 13 Sn    0.00340   -0.01440   -0.01961
 14 Sn   -0.00680    0.00562   -0.08070
 15 O    -0.01407    0.03863    0.00710
 16 O     0.01708    0.03157    0.00586
 17 O     0.09750   -0.00420    0.05942
 18 O    -0.03784   -0.00110    0.17968
 19 Sn    0.03807    0.10167    0.17613
 20 Ir   -0.27878    0.01952   -0.02787
 21 O     0.05142    0.11935    0.11047
 22 O     0.03311   -0.11745   -0.15680
 23 O    -0.39073   -0.00396   -0.56110
 24 O    -0.00001    0.00039    1.35731
 25 Sn    0.00000   -0.01617   -2.34136
 26 Sn   -0.00000   -0.00163    1.45807
 27 O    -2.40929   -0.02172   -0.74686
 28 O     2.40929   -0.02172   -0.74685
 29 O     0.00002    0.00027   -0.06837
 30 O    -0.00002    0.00064    0.33850
 31 Sn    0.00014   -0.01632    0.80150
 32 Sn   -0.00016   -0.07860    0.17746
 33 O    -0.99569   -0.07898    0.01095
 34 O     0.99567   -0.07876    0.01084
 35 O    -0.00006   -0.07155   -0.51960
 36 O    -0.00035   -0.02883    0.00050
 37 Sn    0.00349    0.04127   -0.00918
 38 Sn   -0.00011    0.02869    0.00857
 39 O    -0.01124   -0.04007    0.00106
 40 O     0.01428   -0.03302   -0.00016
 41 O     0.00344    0.00890    0.01125
 42 O     0.00102   -0.01914   -0.00655
 43 Sn    0.04071   -0.09864    0.17702
 44 Sn   -0.01608    0.02929   -0.01902
 45 O     0.06381   -0.13352    0.11189
 46 O     0.02383    0.09286   -0.13984
 47 O    -0.00574   -0.02233   -0.02325
 48 O    -0.00001   -0.00250    1.39685
 49 Sn    0.00000    0.01148   -2.34472
 50 Sn   -0.00000   -0.00832    1.49718
 51 O    -2.40904    0.02273   -0.74581
 52 O     2.40905    0.02273   -0.74581
 53 O     0.00002    0.00641   -0.01758
 54 O    -0.00002    0.00252    0.28832
 55 Sn    0.00005    0.01834    0.81781
 56 Sn   -0.00016    0.05686    0.21297
 57 O    -0.99146   -0.01220    0.03793
 58 O     0.99142   -0.01220    0.03792
 59 O    -0.00006    0.03851   -0.43027
 60 O    -0.00035    0.01266   -0.00469
 61 Sn    0.00082    0.00100   -0.00707
 62 Sn   -0.00013   -0.04060    0.01722
 63 O    -0.00463    0.00339   -0.00801
 64 O     0.00533    0.00337   -0.00761
 65 O     0.00355   -0.00551    0.01118
 66 O     0.00092    0.02556   -0.02027
 67 Sn    0.00030   -0.00417    0.00081
 68 Sn   -0.01602   -0.01870   -0.01799
 69 O    -0.00811   -0.00323   -0.01507
 70 O     0.00330   -0.00324   -0.01058
 71 O    -0.00542    0.02575   -0.01013
 72 N    -0.06840    0.04146   -0.07444
 73 N     0.46914   -0.01195    0.09336

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.098940    1.614104   23.718640    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.067554    1.599969   24.282127    ( 0.0000,  0.0000,  0.0000)
  73 N      2.528496    1.588681   25.256920    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:27:47  -3.60   +inf  -452.389072    3      1      
iter:   2  17:31:30  -4.34  -3.34  -452.377524    4      1      
iter:   3  17:35:10  -4.90  -3.40  -452.378749    3      1      
iter:   4  17:38:24  -4.86  -3.84  -452.378387    3      1      
iter:   5  17:41:37  -4.89  -3.98  -452.379314    3      1      
iter:   6  17:44:51  -5.29  -4.20  -452.378536    2      1      
iter:   7  17:48:19  -5.75  -4.35  -452.377773    2      1      
iter:   8  17:52:12  -6.57  -4.39  -452.378067    2      1      
iter:   9  17:56:17  -6.73  -4.59  -452.378055    2      1      
iter:  10  18:00:34  -6.73  -4.69  -452.378196    2      1      
iter:  11  18:04:28  -6.82  -4.94  -452.378264    2      1      
iter:  12  18:08:21  -7.42  -5.09  -452.378246    2      1      

Converged after 12 iterations.

Dipole moment: (-66.358226, -42.572086, -0.146479) |e|*Ang

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

Kinetic:       +777.979419
Potential:     -739.019146
External:        +0.000000
XC:            -510.160030
Entropy (-ST):   -0.331862
Local:          +18.987442
--------------------------
Free energy:   -452.544177
Extrapolated:  -452.378246

Fermi level: -6.60284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.90776    0.21217
  0   316     -6.82105    0.19970
  0   317     -6.65197    0.13787
  0   318     -6.55643    0.08578

  1   315     -6.90826    0.42443
  1   316     -6.83948    0.40633
  1   317     -6.63970    0.26273
  1   318     -6.21202    0.00875



Forces in eV/Ang:
  0 O    -0.00002    0.00214    1.39338
  1 Sn    0.00000    0.00467   -2.37773
  2 Sn   -0.00000    0.01013    1.50449
  3 O    -2.38706   -0.00092   -0.72950
  4 O     2.38707   -0.00092   -0.72949
  5 O     0.00003   -0.00776   -0.02888
  6 O    -0.00003   -0.00289    0.28630
  7 Sn    0.00015   -0.00042    0.79506
  8 Sn   -0.00034    0.00477    0.45018
  9 O    -0.93622    0.06834    0.01064
 10 O     0.93619    0.06811    0.01053
 11 O    -0.00010   -0.01265   -0.37044
 12 O    -0.00230   -0.00080    0.04094
 13 Sn    0.00298   -0.00800   -0.01725
 14 Sn   -0.00650    0.00543   -0.08211
 15 O    -0.01546    0.03805    0.00673
 16 O     0.01862    0.03068    0.00509
 17 O     0.09847   -0.00562    0.04155
 18 O    -0.03800   -0.00174    0.17276
 19 Sn    0.03378    0.10806    0.18262
 20 Ir   -0.26505    0.02500   -0.08689
 21 O     0.05231    0.11614    0.11428
 22 O     0.03538   -0.12656   -0.16253
 23 O    -0.43153   -0.01124   -0.57904
 24 O    -0.00001    0.00039    1.35692
 25 Sn    0.00000   -0.01619   -2.33994
 26 Sn   -0.00000   -0.00163    1.45941
 27 O    -2.40934   -0.02171   -0.74682
 28 O     2.40934   -0.02171   -0.74681
 29 O     0.00002    0.00032   -0.06898
 30 O    -0.00002    0.00070    0.33774
 31 Sn    0.00015   -0.01633    0.80276
 32 Sn   -0.00018   -0.07883    0.17856
 33 O    -0.99546   -0.07867    0.01061
 34 O     0.99544   -0.07844    0.01050
 35 O    -0.00007   -0.07133   -0.52027
 36 O    -0.00035   -0.02845    0.00016
 37 Sn    0.00310    0.03507   -0.00692
 38 Sn   -0.00003    0.02789    0.00787
 39 O    -0.01251   -0.03956    0.00067
 40 O     0.01572   -0.03219   -0.00094
 41 O     0.00343    0.00985    0.01130
 42 O     0.00123   -0.01833   -0.00648
 43 Sn    0.03599   -0.09970    0.17973
 44 Sn   -0.01675    0.02781   -0.01649
 45 O     0.06392   -0.12973    0.11440
 46 O     0.02668    0.10313   -0.14752
 47 O    -0.00618   -0.01909   -0.02152
 48 O    -0.00001   -0.00246    1.39646
 49 Sn    0.00000    0.01148   -2.34332
 50 Sn   -0.00000   -0.00832    1.49853
 51 O    -2.40909    0.02273   -0.74574
 52 O     2.40910    0.02273   -0.74574
 53 O     0.00002    0.00635   -0.01820
 54 O    -0.00002    0.00246    0.28757
 55 Sn    0.00006    0.01835    0.81906
 56 Sn   -0.00017    0.05708    0.21408
 57 O    -0.99148   -0.01220    0.03779
 58 O     0.99144   -0.01220    0.03778
 59 O    -0.00007    0.03827   -0.43098
 60 O    -0.00035    0.01225   -0.00503
 61 Sn    0.00074    0.00100   -0.00684
 62 Sn   -0.00004   -0.03968    0.01646
 63 O    -0.00501    0.00339   -0.00803
 64 O     0.00574    0.00338   -0.00768
 65 O     0.00355   -0.00651    0.01135
 66 O     0.00112    0.02483   -0.01987
 67 Sn    0.00039   -0.00446    0.00253
 68 Sn   -0.01681   -0.01744   -0.01490
 69 O    -0.00880   -0.00316   -0.01357
 70 O     0.00384   -0.00319   -0.00916
 71 O    -0.00589    0.02470   -0.00827
 72 N     0.04389    0.02299   -0.19345
 73 N     0.31370   -0.00431    0.30761

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.102186    1.614223   23.720343    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.069018    1.601251   24.275587    ( 0.0000,  0.0000,  0.0000)
  73 N      2.530889    1.589507   25.250817    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:53:16  -3.69   +inf  -452.378969    3      1      
iter:   2  18:57:10  -4.56  -3.70  -452.374451    3      1      
iter:   3  19:01:04  -5.16  -3.72  -452.375669    3      1      
iter:   4  19:04:59  -5.04  -4.03  -452.375971    3      1      
iter:   5  19:08:53  -5.47  -4.35  -452.376145    3      1      
iter:   6  19:12:46  -5.82  -4.39  -452.375598    2      1      
iter:   7  19:16:39  -6.03  -4.62  -452.375552    2      1      
iter:   8  19:20:25  -6.64  -4.69  -452.375666    2      1      
iter:   9  19:24:05  -6.89  -4.91  -452.375650    2      1      
iter:  10  19:27:47  -7.28  -4.99  -452.375737    2      1      
iter:  11  19:31:28  -7.33  -5.08  -452.375731    2      1      
iter:  12  19:35:10  -7.72  -5.21  -452.375696    2      1      

Converged after 12 iterations.

Dipole moment: (-66.439372, -42.567146, -0.152225) |e|*Ang

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

Kinetic:       +778.173929
Potential:     -739.173054
External:        +0.000000
XC:            -510.197680
Entropy (-ST):   -0.332013
Local:          +18.987116
--------------------------
Free energy:   -452.541702
Extrapolated:  -452.375696

Fermi level: -6.60781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.91245    0.21214
  0   316     -6.82736    0.19996
  0   317     -6.65664    0.13771
  0   318     -6.56070    0.08541

  1   315     -6.91295    0.42437
  1   316     -6.84578    0.40678
  1   317     -6.64426    0.26227
  1   318     -6.21644    0.00870



Forces in eV/Ang:
  0 O    -0.00002    0.00217    1.39330
  1 Sn    0.00000    0.00469   -2.37687
  2 Sn   -0.00000    0.01013    1.50529
  3 O    -2.38704   -0.00093   -0.72965
  4 O     2.38704   -0.00093   -0.72964
  5 O     0.00003   -0.00776   -0.02969
  6 O    -0.00003   -0.00289    0.28547
  7 Sn    0.00015   -0.00035    0.79617
  8 Sn   -0.00034    0.00477    0.45334
  9 O    -0.93604    0.06804    0.01013
 10 O     0.93601    0.06782    0.01002
 11 O    -0.00010   -0.01263   -0.37122
 12 O    -0.00232   -0.00070    0.03657
 13 Sn    0.00285   -0.00166   -0.01393
 14 Sn   -0.00666    0.00533   -0.08533
 15 O    -0.01711    0.03787    0.00659
 16 O     0.02023    0.03042    0.00491
 17 O     0.09910   -0.00719    0.02333
 18 O    -0.03910   -0.00187    0.18086
 19 Sn    0.03675    0.11696    0.19151
 20 Ir   -0.25492    0.03069   -0.13286
 21 O     0.05737    0.11541    0.11267
 22 O     0.03482   -0.13123   -0.16757
 23 O    -0.46093   -0.00712   -0.61213
 24 O    -0.00001    0.00039    1.35684
 25 Sn    0.00000   -0.01622   -2.33908
 26 Sn   -0.00000   -0.00164    1.46018
 27 O    -2.40931   -0.02170   -0.74696
 28 O     2.40931   -0.02170   -0.74695
 29 O     0.00002    0.00037   -0.06975
 30 O    -0.00002    0.00078    0.33695
 31 Sn    0.00015   -0.01641    0.80385
 32 Sn   -0.00018   -0.07914    0.17990
 33 O    -0.99528   -0.07837    0.01009
 34 O     0.99525   -0.07814    0.00999
 35 O    -0.00007   -0.07118   -0.52098
 36 O    -0.00036   -0.02815   -0.00040
 37 Sn    0.00299    0.02891   -0.00379
 38 Sn   -0.00002    0.02736    0.00762
 39 O    -0.01405   -0.03942    0.00054
 40 O     0.01723   -0.03196   -0.00112
 41 O     0.00349    0.01061    0.01130
 42 O     0.00125   -0.01817   -0.00647
 43 Sn    0.03866   -0.10760    0.18842
 44 Sn   -0.01772    0.02721   -0.01720
 45 O     0.06910   -0.12867    0.11212
 46 O     0.02561    0.10875   -0.15407
 47 O    -0.00674   -0.01793   -0.02200
 48 O    -0.00001   -0.00250    1.39639
 49 Sn    0.00000    0.01149   -2.34250
 50 Sn   -0.00000   -0.00831    1.49930
 51 O    -2.40906    0.02273   -0.74588
 52 O     2.40906    0.02273   -0.74588
 53 O     0.00002    0.00630   -0.01897
 54 O    -0.00002    0.00238    0.28677
 55 Sn    0.00006    0.01836    0.82008
 56 Sn   -0.00018    0.05739    0.21544
 57 O    -0.99156   -0.01220    0.03745
 58 O     0.99152   -0.01220    0.03745
 59 O    -0.00007    0.03810   -0.43173
 60 O    -0.00036    0.01194   -0.00562
 61 Sn    0.00073    0.00103   -0.00617
 62 Sn   -0.00003   -0.03904    0.01618
 63 O    -0.00519    0.00338   -0.00814
 64 O     0.00595    0.00337   -0.00779
 65 O     0.00361   -0.00737    0.01138
 66 O     0.00112    0.02469   -0.01981
 67 Sn    0.00036   -0.00448    0.00176
 68 Sn   -0.01790   -0.01668   -0.01536
 69 O    -0.00857   -0.00315   -0.01428
 70 O     0.00353   -0.00322   -0.00988
 71 O    -0.00649    0.02372   -0.00883
 72 N     0.03280    0.02363   -0.12361
 73 N     0.29875    0.01848    0.32647

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.108155    1.613861   23.726773    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.074101    1.602819   24.270229    ( 0.0000,  0.0000,  0.0000)
  73 N      2.541447    1.590872   25.248915    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:23:12  -3.31   +inf  -452.373474    4      1      
iter:   2  20:27:06  -4.20  -3.77  -452.374592    3      1      
iter:   3  20:30:59  -4.68  -3.82  -452.372058    3      1      
iter:   4  20:34:52  -4.83  -3.95  -452.371932    3      1      
iter:   5  20:38:43  -5.20  -4.23  -452.372221    3      1      
iter:   6  20:42:37  -5.14  -4.29  -452.371591    3      1      
iter:   7  20:46:29  -5.73  -4.42  -452.371600    2      1      
iter:   8  20:50:22  -5.89  -4.59  -452.371548    2      1      
iter:   9  20:54:05  -6.29  -4.69  -452.371685    2      1      
iter:  10  20:57:46  -6.70  -4.82  -452.371585    2      1      
iter:  11  21:01:28  -7.24  -4.89  -452.371659    2      1      
iter:  12  21:05:09  -7.33  -5.03  -452.371661    2      1      
iter:  13  21:08:48  -7.11  -5.16  -452.371673    2      1      
iter:  14  21:12:25  -7.80  -5.25  -452.371659    2      1      

Converged after 14 iterations.

Dipole moment: (-66.578407, -42.560713, -0.159334) |e|*Ang

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

Kinetic:       +778.036343
Potential:     -739.060991
External:        +0.000000
XC:            -510.168956
Entropy (-ST):   -0.332571
Local:          +18.988229
--------------------------
Free energy:   -452.537945
Extrapolated:  -452.371659

Fermi level: -6.61384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.91823    0.21212
  0   316     -6.83456    0.20020
  0   317     -6.66261    0.13768
  0   318     -6.56644    0.08526

  1   315     -6.91873    0.42433
  1   316     -6.85294    0.40717
  1   317     -6.65019    0.26218
  1   318     -6.22221    0.00868



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39359
  1 Sn    0.00000    0.00471   -2.37685
  2 Sn   -0.00000    0.01013    1.50552
  3 O    -2.38695   -0.00093   -0.72948
  4 O     2.38695   -0.00093   -0.72946
  5 O     0.00003   -0.00775   -0.02984
  6 O    -0.00003   -0.00288    0.28519
  7 Sn    0.00015   -0.00034    0.79661
  8 Sn   -0.00033    0.00477    0.45542
  9 O    -0.93580    0.06775    0.00987
 10 O     0.93578    0.06752    0.00976
 11 O    -0.00010   -0.01262   -0.37144
 12 O    -0.00229   -0.00056    0.03207
 13 Sn    0.00273    0.00425   -0.01088
 14 Sn   -0.00676    0.00525   -0.09272
 15 O    -0.01993    0.03881    0.00703
 16 O     0.02291    0.03127    0.00526
 17 O     0.09785   -0.00909   -0.00067
 18 O    -0.04070   -0.00168    0.20255
 19 Sn    0.04697    0.13360    0.22154
 20 Ir   -0.24545    0.03732   -0.16071
 21 O     0.06406    0.11519    0.11142
 22 O     0.03631   -0.13394   -0.17085
 23 O    -0.48786    0.00640   -0.69648
 24 O    -0.00001    0.00039    1.35714
 25 Sn    0.00000   -0.01623   -2.33906
 26 Sn   -0.00000   -0.00164    1.46040
 27 O    -2.40922   -0.02170   -0.74679
 28 O     2.40922   -0.02170   -0.74678
 29 O     0.00002    0.00042   -0.06988
 30 O    -0.00002    0.00087    0.33670
 31 Sn    0.00015   -0.01644    0.80427
 32 Sn   -0.00018   -0.07946    0.18042
 33 O    -0.99504   -0.07806    0.00983
 34 O     0.99502   -0.07784    0.00973
 35 O    -0.00006   -0.07111   -0.52121
 36 O    -0.00037   -0.02818   -0.00046
 37 Sn    0.00287    0.02308   -0.00094
 38 Sn   -0.00004    0.02789    0.00743
 39 O    -0.01668   -0.04039    0.00098
 40 O     0.01974   -0.03283   -0.00078
 41 O     0.00361    0.01115    0.01083
 42 O     0.00134   -0.01883   -0.00693
 43 Sn    0.04905   -0.12871    0.22173
 44 Sn   -0.01906    0.02670   -0.01600
 45 O     0.07621   -0.12833    0.11044
 46 O     0.02590    0.11244   -0.15894
 47 O    -0.00741   -0.01624   -0.02259
 48 O    -0.00001   -0.00249    1.39669
 49 Sn    0.00001    0.01148   -2.34253
 50 Sn   -0.00000   -0.00830    1.49952
 51 O    -2.40897    0.02273   -0.74570
 52 O     2.40897    0.02273   -0.74570
 53 O     0.00002    0.00625   -0.01909
 54 O    -0.00002    0.00229    0.28651
 55 Sn    0.00006    0.01837    0.82049
 56 Sn   -0.00018    0.05771    0.21598
 57 O    -0.99161   -0.01221    0.03736
 58 O     0.99157   -0.01221    0.03735
 59 O    -0.00007    0.03801   -0.43199
 60 O    -0.00037    0.01197   -0.00572
 61 Sn    0.00074    0.00109   -0.00569
 62 Sn   -0.00004   -0.03944    0.01603
 63 O    -0.00548    0.00335   -0.00825
 64 O     0.00626    0.00333   -0.00789
 65 O     0.00374   -0.00810    0.01091
 66 O     0.00120    0.02534   -0.02030
 67 Sn    0.00064   -0.00411    0.00324
 68 Sn   -0.01928   -0.01589   -0.01420
 69 O    -0.00866   -0.00318   -0.01487
 70 O     0.00322   -0.00329   -0.01036
 71 O    -0.00722    0.02064   -0.00974
 72 N    -0.01784    0.02319   -0.07302
 73 N     0.32003    0.04569    0.33368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.110314    1.613454   23.731213    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.076122    1.603596   24.269448    ( 0.0000,  0.0000,  0.0000)
  73 N      2.547835    1.591841   25.251318    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:48:35  -3.81   +inf  -452.371040    3      1      
iter:   2  21:52:30  -4.50  -3.54  -452.376844    4      1      
iter:   3  21:56:26  -4.99  -3.57  -452.371326    3      1      
iter:   4  22:00:20  -5.04  -4.05  -452.370046    3      1      
iter:   5  22:04:14  -5.71  -4.40  -452.370498    3      1      
iter:   6  22:08:08  -5.52  -4.35  -452.369763    3      1      
iter:   7  22:12:03  -5.83  -4.40  -452.370148    3      1      
iter:   8  22:15:57  -6.13  -4.67  -452.370091    2      1      
iter:   9  22:19:52  -6.75  -4.78  -452.370137    2      1      
iter:  10  22:23:45  -6.86  -4.87  -452.370148    2      1      
iter:  11  22:27:23  -7.34  -5.17  -452.370131    2      1      
iter:  12  22:31:01  -7.49  -5.26  -452.370096    2      1      

Converged after 12 iterations.

Dipole moment: (-66.626170, -42.557967, -0.161612) |e|*Ang

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

Kinetic:       +777.751499
Potential:     -738.835126
External:        +0.000000
XC:            -510.108943
Entropy (-ST):   -0.333045
Local:          +18.988997
--------------------------
Free energy:   -452.536618
Extrapolated:  -452.370096

Fermi level: -6.61580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.91998    0.21209
  0   316     -6.83687    0.20027
  0   317     -6.66485    0.13783
  0   318     -6.56841    0.08526

  1   315     -6.92047    0.42428
  1   316     -6.85523    0.40728
  1   317     -6.65243    0.26247
  1   318     -6.22415    0.00868



Forces in eV/Ang:
  0 O    -0.00002    0.00217    1.39389
  1 Sn    0.00000    0.00471   -2.37713
  2 Sn   -0.00000    0.01013    1.50539
  3 O    -2.38685   -0.00093   -0.72929
  4 O     2.38686   -0.00093   -0.72927
  5 O     0.00003   -0.00776   -0.02965
  6 O    -0.00003   -0.00288    0.28541
  7 Sn    0.00015   -0.00037    0.79638
  8 Sn   -0.00034    0.00478    0.45568
  9 O    -0.93573    0.06774    0.00996
 10 O     0.93571    0.06751    0.00986
 11 O    -0.00010   -0.01261   -0.37115
 12 O    -0.00227   -0.00051    0.03159
 13 Sn    0.00290    0.00606   -0.00936
 14 Sn   -0.00702    0.00527   -0.09821
 15 O    -0.02099    0.03972    0.00752
 16 O     0.02399    0.03220    0.00582
 17 O     0.09796   -0.00987   -0.00327
 18 O    -0.04145   -0.00137    0.22101
 19 Sn    0.05018    0.15100    0.24129
 20 Ir   -0.24787    0.03894   -0.15756
 21 O     0.06851    0.11622    0.10937
 22 O     0.03512   -0.13398   -0.17288
 23 O    -0.50111    0.01434   -0.77658
 24 O    -0.00001    0.00039    1.35745
 25 Sn    0.00000   -0.01622   -2.33936
 26 Sn   -0.00000   -0.00164    1.46024
 27 O    -2.40912   -0.02170   -0.74659
 28 O     2.40913   -0.02170   -0.74658
 29 O     0.00002    0.00043   -0.06968
 30 O    -0.00002    0.00088    0.33690
 31 Sn    0.00015   -0.01641    0.80403
 32 Sn   -0.00018   -0.07952    0.18021
 33 O    -0.99497   -0.07805    0.00993
 34 O     0.99495   -0.07783    0.00982
 35 O    -0.00006   -0.07120   -0.52098
 36 O    -0.00037   -0.02831   -0.00035
 37 Sn    0.00303    0.02131    0.00046
 38 Sn   -0.00010    0.02843    0.00745
 39 O    -0.01767   -0.04128    0.00147
 40 O     0.02074   -0.03373   -0.00021
 41 O     0.00368    0.01096    0.01065
 42 O     0.00125   -0.01950   -0.00736
 43 Sn    0.05252   -0.15089    0.24476
 44 Sn   -0.01950    0.02788   -0.01821
 45 O     0.08147   -0.12927    0.10803
 46 O     0.02337    0.11318   -0.16210
 47 O    -0.00784   -0.01642   -0.02425
 48 O    -0.00001   -0.00250    1.39699
 49 Sn    0.00000    0.01148   -2.34282
 50 Sn   -0.00000   -0.00831    1.49937
 51 O    -2.40887    0.02273   -0.74551
 52 O     2.40887    0.02273   -0.74551
 53 O     0.00002    0.00624   -0.01888
 54 O    -0.00002    0.00228    0.28671
 55 Sn    0.00007    0.01838    0.82036
 56 Sn   -0.00018    0.05777    0.21578
 57 O    -0.99160   -0.01221    0.03748
 58 O     0.99156   -0.01221    0.03747
 59 O    -0.00007    0.03810   -0.43178
 60 O    -0.00038    0.01210   -0.00563
 61 Sn    0.00076    0.00114   -0.00545
 62 Sn   -0.00010   -0.03994    0.01609
 63 O    -0.00545    0.00333   -0.00828
 64 O     0.00624    0.00331   -0.00791
 65 O     0.00380   -0.00801    0.01064
 66 O     0.00112    0.02599   -0.02088
 67 Sn    0.00047   -0.00380    0.00320
 68 Sn   -0.01973   -0.01641   -0.01579
 69 O    -0.00865   -0.00325   -0.01568
 70 O     0.00316   -0.00335   -0.01123
 71 O    -0.00765    0.01934   -0.01158
 72 N    -0.07365    0.01013    0.01505
 73 N     0.35635    0.03277    0.25477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.111925    1.611864   23.746047    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.075417    1.607056   24.265757    ( 0.0000,  0.0000,  0.0000)
  73 N      2.560517    1.596504   25.257874    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:49:16  -2.96   +inf  -452.389709    4      1      
iter:   2  22:52:57  -3.53  -2.97  -452.408047    4      1      
iter:   3  22:56:37  -4.06  -3.03  -452.372626    4      1      
iter:   4  23:00:17  -3.99  -3.38  -452.362374    4      1      
iter:   5  23:03:58  -4.48  -3.75  -452.362653    3      1      
iter:   6  23:07:29  -4.81  -3.88  -452.364001    3      1      
iter:   7  23:10:42  -4.66  -3.92  -452.360971    3      1      
iter:   8  23:13:56  -4.97  -3.95  -452.361828    3      1      
iter:   9  23:17:10  -5.41  -4.22  -452.361792    2      1      
iter:  10  23:20:24  -5.92  -4.32  -452.361960    3      1      
iter:  11  23:23:39  -5.97  -4.43  -452.361860    3      1      
iter:  12  23:26:54  -6.44  -4.64  -452.361765    2      1      
iter:  13  23:30:08  -6.58  -4.78  -452.361643    2      1      
iter:  14  23:33:21  -6.74  -4.88  -452.361683    2      1      
iter:  15  23:36:36  -7.21  -5.07  -452.361737    2      1      
iter:  16  23:39:48  -7.83  -5.25  -452.361736    2      1      

Converged after 16 iterations.

Dipole moment: (-66.662826, -42.548038, -0.170966) |e|*Ang

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

Kinetic:       +776.749989
Potential:     -738.031711
External:        +0.000000
XC:            -509.903662
Entropy (-ST):   -0.334005
Local:          +18.990650
--------------------------
Free energy:   -452.528739
Extrapolated:  -452.361736

Fermi level: -6.62349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.92779    0.21211
  0   316     -6.84579    0.20051
  0   317     -6.67320    0.13817
  0   318     -6.57624    0.08534

  1   315     -6.92829    0.42431
  1   316     -6.86411    0.40769
  1   317     -6.66055    0.26293
  1   318     -6.23190    0.00868



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39449
  1 Sn    0.00000    0.00472   -2.37756
  2 Sn   -0.00000    0.01013    1.50489
  3 O    -2.38728   -0.00094   -0.72903
  4 O     2.38729   -0.00093   -0.72902
  5 O     0.00003   -0.00775   -0.02881
  6 O    -0.00003   -0.00288    0.28635
  7 Sn    0.00016   -0.00054    0.79523
  8 Sn   -0.00038    0.00480    0.45561
  9 O    -0.93538    0.06752    0.01034
 10 O     0.93535    0.06728    0.01022
 11 O    -0.00009   -0.01259   -0.37006
 12 O    -0.00242   -0.00029    0.02891
 13 Sn    0.00342    0.01160   -0.00605
 14 Sn   -0.00711    0.00521   -0.11409
 15 O    -0.02476    0.04265    0.00901
 16 O     0.02834    0.03491    0.00732
 17 O     0.10305   -0.01334   -0.02076
 18 O    -0.04093   -0.00029    0.26875
 19 Sn    0.05681    0.18155    0.30388
 20 Ir   -0.27708    0.04839   -0.14375
 21 O     0.07375    0.11581    0.10825
 22 O     0.02929   -0.13673   -0.17804
 23 O    -0.47768    0.04483   -0.92899
 24 O    -0.00001    0.00038    1.35804
 25 Sn    0.00000   -0.01624   -2.33979
 26 Sn   -0.00000   -0.00164    1.45977
 27 O    -2.40956   -0.02170   -0.74634
 28 O     2.40956   -0.02170   -0.74633
 29 O     0.00002    0.00046   -0.06880
 30 O    -0.00003    0.00095    0.33782
 31 Sn    0.00016   -0.01625    0.80286
 32 Sn   -0.00019   -0.07973    0.17881
 33 O    -0.99461   -0.07781    0.01030
 34 O     0.99458   -0.07757    0.01019
 35 O    -0.00005   -0.07136   -0.52000
 36 O    -0.00038   -0.02875    0.00040
 37 Sn    0.00354    0.01596    0.00325
 38 Sn   -0.00018    0.03039    0.00702
 39 O    -0.02111   -0.04416    0.00294
 40 O     0.02474   -0.03639    0.00130
 41 O     0.00375    0.01085    0.00970
 42 O     0.00119   -0.02224   -0.00850
 43 Sn    0.06025   -0.19716    0.31646
 44 Sn   -0.01984    0.02944   -0.01542
 45 O     0.08867   -0.12845    0.10626
 46 O     0.01370    0.11841   -0.17025
 47 O    -0.00808   -0.01602   -0.02715
 48 O    -0.00001   -0.00248    1.39759
 49 Sn    0.00000    0.01148   -2.34329
 50 Sn   -0.00000   -0.00831    1.49890
 51 O    -2.40930    0.02273   -0.74526
 52 O     2.40930    0.02273   -0.74525
 53 O     0.00002    0.00621   -0.01801
 54 O    -0.00003    0.00221    0.28763
 55 Sn    0.00008    0.01839    0.81940
 56 Sn   -0.00019    0.05799    0.21443
 57 O    -0.99151   -0.01222    0.03796
 58 O     0.99148   -0.01222    0.03795
 59 O    -0.00006    0.03823   -0.43085
 60 O    -0.00038    0.01254   -0.00500
 61 Sn    0.00078    0.00131   -0.00475
 62 Sn   -0.00018   -0.04164    0.01581
 63 O    -0.00539    0.00323   -0.00845
 64 O     0.00617    0.00322   -0.00806
 65 O     0.00385   -0.00835    0.00944
 66 O     0.00109    0.02862   -0.02250
 67 Sn    0.00033   -0.00275    0.00795
 68 Sn   -0.01995   -0.01663   -0.01260
 69 O    -0.00941   -0.00356   -0.01657
 70 O     0.00383   -0.00371   -0.01203
 71 O    -0.00805    0.01357   -0.01536
 72 N    -0.17585   -0.01627    0.36726
 73 N     0.50415   -0.01174   -0.11333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.111213    1.611501   23.753422    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.071275    1.609299   24.263041    ( 0.0000,  0.0000,  0.0000)
  73 N      2.562562    1.599632   25.257043    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:57  -3.66   +inf  -452.357585    3      1      
iter:   2  00:18:35  -4.51  -3.72  -452.359094    3      1      
iter:   3  00:22:17  -4.88  -3.76  -452.356000    3      1      
iter:   4  00:26:00  -4.96  -3.98  -452.355658    3      1      
iter:   5  00:29:43  -5.30  -4.26  -452.356055    3      1      
iter:   6  00:33:25  -5.17  -4.34  -452.355060    3      1      
iter:   7  00:37:07  -5.75  -4.40  -452.355366    2      1      
iter:   8  00:40:49  -6.05  -4.64  -452.355373    2      1      
iter:   9  00:44:32  -6.32  -4.73  -452.355439    2      1      
iter:  10  00:48:14  -6.75  -4.91  -452.355358    2      1      
iter:  11  00:51:56  -7.17  -4.95  -452.355426    2      1      
iter:  12  00:55:38  -7.60  -5.07  -452.355400    2      1      

Converged after 12 iterations.

Dipole moment: (-66.650316, -42.543862, -0.174156) |e|*Ang

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

Kinetic:       +776.729736
Potential:     -738.022715
External:        +0.000000
XC:            -509.889515
Entropy (-ST):   -0.334279
Local:          +18.994234
--------------------------
Free energy:   -452.522540
Extrapolated:  -452.355400

Fermi level: -6.62621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.93039    0.21209
  0   316     -6.84930    0.20066
  0   317     -6.67622    0.13833
  0   318     -6.57899    0.08535

  1   315     -6.93087    0.42428
  1   316     -6.86760    0.40795
  1   317     -6.66337    0.26304
  1   318     -6.23469    0.00869



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39409
  1 Sn    0.00000    0.00473   -2.37806
  2 Sn   -0.00000    0.01013    1.50398
  3 O    -2.38701   -0.00093   -0.72903
  4 O     2.38702   -0.00093   -0.72901
  5 O     0.00003   -0.00776   -0.02868
  6 O    -0.00003   -0.00288    0.28674
  7 Sn    0.00017   -0.00058    0.79435
  8 Sn   -0.00041    0.00481    0.45562
  9 O    -0.93526    0.06744    0.01049
 10 O     0.93522    0.06717    0.01036
 11 O    -0.00009   -0.01258   -0.36913
 12 O    -0.00256   -0.00013    0.02765
 13 Sn    0.00373    0.01405   -0.00502
 14 Sn   -0.00703    0.00522   -0.12339
 15 O    -0.02656    0.04424    0.01007
 16 O     0.03068    0.03628    0.00835
 17 O     0.10859   -0.01564   -0.03174
 18 O    -0.03955    0.00010    0.30281
 19 Sn    0.05789    0.20081    0.33341
 20 Ir   -0.29782    0.05436   -0.15672
 21 O     0.07631    0.11887    0.11215
 22 O     0.02299   -0.13477   -0.17789
 23 O    -0.49090    0.04854   -0.98050
 24 O    -0.00002    0.00038    1.35765
 25 Sn    0.00000   -0.01624   -2.34028
 26 Sn   -0.00000   -0.00164    1.45884
 27 O    -2.40929   -0.02170   -0.74634
 28 O     2.40929   -0.02170   -0.74632
 29 O     0.00002    0.00048   -0.06867
 30 O    -0.00003    0.00099    0.33817
 31 Sn    0.00017   -0.01622    0.80196
 32 Sn   -0.00020   -0.07984    0.17825
 33 O    -0.99448   -0.07772    0.01045
 34 O     0.99445   -0.07745    0.01032
 35 O    -0.00005   -0.07148   -0.51923
 36 O    -0.00038   -0.02903    0.00101
 37 Sn    0.00384    0.01352    0.00426
 38 Sn   -0.00018    0.03139    0.00651
 39 O    -0.02274   -0.04577    0.00406
 40 O     0.02690   -0.03780    0.00238
 41 O     0.00378    0.01071    0.00979
 42 O     0.00120   -0.02350   -0.00863
 43 Sn    0.06105   -0.21808    0.34599
 44 Sn   -0.01959    0.03206   -0.01437
 45 O     0.09306   -0.13082    0.10816
 46 O     0.00471    0.11872   -0.17459
 47 O    -0.00772   -0.01734   -0.02759
 48 O    -0.00002   -0.00249    1.39719
 49 Sn    0.00000    0.01148   -2.34378
 50 Sn   -0.00000   -0.00831    1.49797
 51 O    -2.40902    0.02273   -0.74525
 52 O     2.40903    0.02273   -0.74525
 53 O     0.00002    0.00620   -0.01787
 54 O    -0.00003    0.00217    0.28796
 55 Sn    0.00008    0.01840    0.81867
 56 Sn   -0.00020    0.05810    0.21388
 57 O    -0.99152   -0.01223    0.03815
 58 O     0.99149   -0.01223    0.03813
 59 O    -0.00005    0.03832   -0.43012
 60 O    -0.00038    0.01281   -0.00442
 61 Sn    0.00079    0.00137   -0.00494
 62 Sn   -0.00019   -0.04259    0.01529
 63 O    -0.00548    0.00320   -0.00817
 64 O     0.00625    0.00319   -0.00778
 65 O     0.00387   -0.00842    0.00946
 66 O     0.00110    0.02978   -0.02288
 67 Sn    0.00046   -0.00270    0.00895
 68 Sn   -0.01980   -0.01800   -0.00976
 69 O    -0.00981   -0.00370   -0.01658
 70 O     0.00410   -0.00385   -0.01186
 71 O    -0.00767    0.01309   -0.01565
 72 N    -0.06497   -0.02623    0.26778
 73 N     0.44961   -0.02852    0.01205

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.107558    1.611690   23.760583    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.063403    1.612032   24.258592    ( 0.0000,  0.0000,  0.0000)
  73 N      2.556733    1.603513   25.251678    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:40:55  -3.39   +inf  -452.349330    3      1      
iter:   2  01:44:47  -4.33  -3.81  -452.347106    3      1      
iter:   3  01:48:38  -4.74  -3.90  -452.347773    3      1      
iter:   4  01:52:30  -5.03  -3.94  -452.346287    3      1      
iter:   5  01:56:21  -5.14  -4.18  -452.346319    3      1      
iter:   6  02:00:12  -5.15  -4.31  -452.345874    3      1      
iter:   7  02:04:04  -5.96  -4.43  -452.345873    3      1      
iter:   8  02:07:56  -6.16  -4.59  -452.345868    2      1      
iter:   9  02:11:38  -6.35  -4.69  -452.345866    2      1      
iter:  10  02:15:18  -6.82  -4.84  -452.345951    2      1      
iter:  11  02:19:00  -7.17  -4.94  -452.345920    2      1      
iter:  12  02:22:42  -7.33  -4.99  -452.345945    2      1      
iter:  13  02:26:23  -7.37  -5.20  -452.345936    2      1      
iter:  14  02:29:49  -7.92  -5.28  -452.345929    2      1      

Converged after 14 iterations.

Dipole moment: (-66.572555, -42.540031, -0.177284) |e|*Ang

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

Kinetic:       +776.887907
Potential:     -738.145192
External:        +0.000000
XC:            -509.915032
Entropy (-ST):   -0.334197
Local:          +18.993486
--------------------------
Free energy:   -452.513027
Extrapolated:  -452.345929

Fermi level: -6.62860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.93298    0.21211
  0   316     -6.85296    0.20091
  0   317     -6.67856    0.13830
  0   318     -6.58144    0.08539

  1   315     -6.93347    0.42432
  1   316     -6.87125    0.40837
  1   317     -6.66537    0.26262
  1   318     -6.23728    0.00870



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39435
  1 Sn    0.00000    0.00473   -2.37819
  2 Sn   -0.00000    0.01013    1.50396
  3 O    -2.38695   -0.00094   -0.72890
  4 O     2.38696   -0.00094   -0.72889
  5 O     0.00003   -0.00775   -0.02856
  6 O    -0.00004   -0.00289    0.28693
  7 Sn    0.00017   -0.00063    0.79386
  8 Sn   -0.00044    0.00483    0.45586
  9 O    -0.93511    0.06727    0.01054
 10 O     0.93507    0.06697    0.01040
 11 O    -0.00009   -0.01255   -0.36871
 12 O    -0.00271    0.00005    0.02567
 13 Sn    0.00432    0.01761   -0.00352
 14 Sn   -0.00707    0.00506   -0.13173
 15 O    -0.02831    0.04541    0.01080
 16 O     0.03302    0.03732    0.00924
 17 O     0.11494   -0.01846   -0.04354
 18 O    -0.03828   -0.00010    0.32151
 19 Sn    0.05695    0.21701    0.36459
 20 Ir   -0.32021    0.06395   -0.18541
 21 O     0.07438    0.11850    0.11300
 22 O     0.01652   -0.13586   -0.17943
 23 O    -0.50594    0.04390   -1.06063
 24 O    -0.00002    0.00038    1.35792
 25 Sn    0.00000   -0.01625   -2.34041
 26 Sn   -0.00000   -0.00164    1.45883
 27 O    -2.40922   -0.02169   -0.74622
 28 O     2.40923   -0.02170   -0.74620
 29 O     0.00003    0.00051   -0.06854
 30 O    -0.00003    0.00105    0.33838
 31 Sn    0.00017   -0.01618    0.80145
 32 Sn   -0.00020   -0.08005    0.17759
 33 O    -0.99432   -0.07753    0.01050
 34 O     0.99428   -0.07723    0.01035
 35 O    -0.00005   -0.07151   -0.51879
 36 O    -0.00037   -0.02915    0.00157
 37 Sn    0.00445    0.01029    0.00537
 38 Sn   -0.00026    0.03224    0.00601
 39 O    -0.02430   -0.04702    0.00481
 40 O     0.02906   -0.03890    0.00330
 41 O     0.00371    0.01078    0.01006
 42 O     0.00109   -0.02488   -0.00917
 43 Sn    0.05962   -0.23063    0.37509
 44 Sn   -0.01870    0.03242   -0.01372
 45 O     0.09116   -0.12970    0.10811
 46 O    -0.00244    0.12191   -0.17872
 47 O    -0.00714   -0.01632   -0.02883
 48 O    -0.00002   -0.00248    1.39746
 49 Sn    0.00000    0.01148   -2.34396
 50 Sn   -0.00000   -0.00831    1.49796
 51 O    -2.40895    0.02273   -0.74513
 52 O     2.40896    0.02273   -0.74513
 53 O     0.00003    0.00616   -0.01774
 54 O    -0.00003    0.00211    0.28815
 55 Sn    0.00008    0.01842    0.81816
 56 Sn   -0.00020    0.05831    0.21324
 57 O    -0.99155   -0.01224    0.03828
 58 O     0.99153   -0.01224    0.03826
 59 O    -0.00005    0.03832   -0.42974
 60 O    -0.00038    0.01292   -0.00390
 61 Sn    0.00082    0.00140   -0.00503
 62 Sn   -0.00027   -0.04328    0.01479
 63 O    -0.00548    0.00318   -0.00815
 64 O     0.00621    0.00318   -0.00772
 65 O     0.00380   -0.00863    0.00988
 66 O     0.00098    0.03110   -0.02332
 67 Sn    0.00024   -0.00273    0.01149
 68 Sn   -0.01894   -0.01859   -0.00968
 69 O    -0.01008   -0.00367   -0.01689
 70 O     0.00455   -0.00387   -0.01205
 71 O    -0.00719    0.01254   -0.01693
 72 N     0.08998   -0.02284    0.12243
 73 N     0.34224   -0.05291    0.21825

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.102868    1.612416   23.754565    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.059749    1.610884   24.261430    ( 0.0000,  0.0000,  0.0000)
  73 N      2.544110    1.601888   25.249317    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:12:40  -3.32   +inf  -452.352296    4      1      
iter:   2  03:16:32  -4.10  -3.62  -452.348299    3      1      
iter:   3  03:20:17  -4.56  -3.68  -452.350843    3      1      
iter:   4  03:23:59  -4.88  -3.96  -452.350099    3      1      
iter:   5  03:27:41  -4.99  -4.19  -452.350335    3      1      
iter:   6  03:31:23  -5.16  -4.38  -452.350314    3      1      
iter:   7  03:35:05  -5.53  -4.48  -452.350198    2      1      
iter:   8  03:38:45  -6.05  -4.64  -452.350209    2      1      
iter:   9  03:42:26  -6.43  -4.73  -452.350145    2      1      
iter:  10  03:45:49  -6.84  -4.92  -452.350190    2      1      
iter:  11  03:49:03  -7.18  -5.05  -452.350162    2      1      
iter:  12  03:52:16  -7.34  -5.12  -452.350216    2      1      
iter:  13  03:55:26  -7.64  -5.28  -452.350197    2      1      

Converged after 13 iterations.

Dipole moment: (-66.462418, -42.545030, -0.172274) |e|*Ang

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

Kinetic:       +777.121409
Potential:     -738.331368
External:        +0.000000
XC:            -509.964909
Entropy (-ST):   -0.333600
Local:          +18.991472
--------------------------
Free energy:   -452.516997
Extrapolated:  -452.350197

Fermi level: -6.62448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.92883    0.21211
  0   316     -6.84814    0.20078
  0   317     -6.67421    0.13819
  0   318     -6.57738    0.08542

  1   315     -6.92931    0.42432
  1   316     -6.86646    0.40815
  1   317     -6.66103    0.26239
  1   318     -6.23324    0.00871



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39416
  1 Sn    0.00000    0.00472   -2.37825
  2 Sn   -0.00000    0.01013    1.50395
  3 O    -2.38701   -0.00094   -0.72890
  4 O     2.38702   -0.00093   -0.72888
  5 O     0.00003   -0.00775   -0.02836
  6 O    -0.00004   -0.00289    0.28707
  7 Sn    0.00017   -0.00057    0.79376
  8 Sn   -0.00043    0.00482    0.45443
  9 O    -0.93528    0.06749    0.01066
 10 O     0.93524    0.06720    0.01052
 11 O    -0.00010   -0.01256   -0.36888
 12 O    -0.00268   -0.00006    0.02853
 13 Sn    0.00413    0.01264   -0.00572
 14 Sn   -0.00685    0.00509   -0.12368
 15 O    -0.02601    0.04446    0.01054
 16 O     0.03065    0.03649    0.00895
 17 O     0.11446   -0.01739   -0.02857
 18 O    -0.03729   -0.00047    0.30443
 19 Sn    0.05050    0.19595    0.33297
 20 Ir   -0.31748    0.06140   -0.17106
 21 O     0.07063    0.11939    0.11251
 22 O     0.01473   -0.13356   -0.17826
 23 O    -0.48865    0.03553   -0.97855
 24 O    -0.00002    0.00038    1.35772
 25 Sn    0.00000   -0.01624   -2.34047
 26 Sn   -0.00000   -0.00164    1.45882
 27 O    -2.40928   -0.02169   -0.74621
 28 O     2.40929   -0.02170   -0.74619
 29 O     0.00003    0.00047   -0.06837
 30 O    -0.00003    0.00099    0.33849
 31 Sn    0.00017   -0.01623    0.80137
 32 Sn   -0.00020   -0.07986    0.17748
 33 O    -0.99449   -0.07776    0.01062
 34 O     0.99445   -0.07747    0.01047
 35 O    -0.00005   -0.07152   -0.51886
 36 O    -0.00036   -0.02911    0.00142
 37 Sn    0.00427    0.01520    0.00344
 38 Sn   -0.00020    0.03154    0.00652
 39 O    -0.02212   -0.04612    0.00459
 40 O     0.02682   -0.03811    0.00304
 41 O     0.00359    0.01031    0.01026
 42 O     0.00108   -0.02467   -0.00841
 43 Sn    0.05255   -0.20226    0.33789
 44 Sn   -0.01760    0.03266   -0.01712
 45 O     0.08701   -0.13081    0.10723
 46 O    -0.00295    0.11859   -0.17735
 47 O    -0.00685   -0.01770   -0.02966
 48 O    -0.00002   -0.00248    1.39727
 49 Sn    0.00000    0.01148   -2.34399
 50 Sn   -0.00000   -0.00831    1.49795
 51 O    -2.40901    0.02273   -0.74512
 52 O     2.40902    0.02273   -0.74512
 53 O     0.00003    0.00620   -0.01757
 54 O    -0.00003    0.00217    0.28827
 55 Sn    0.00008    0.01842    0.81805
 56 Sn   -0.00020    0.05811    0.21312
 57 O    -0.99150   -0.01223    0.03829
 58 O     0.99147   -0.01223    0.03827
 59 O    -0.00006    0.03834   -0.42978
 60 O    -0.00037    0.01289   -0.00400
 61 Sn    0.00079    0.00132   -0.00535
 62 Sn   -0.00021   -0.04271    0.01524
 63 O    -0.00529    0.00323   -0.00815
 64 O     0.00602    0.00323   -0.00773
 65 O     0.00368   -0.00799    0.01020
 66 O     0.00097    0.03096   -0.02233
 67 Sn    0.00008   -0.00322    0.00953
 68 Sn   -0.01793   -0.01932   -0.01282
 69 O    -0.00950   -0.00342   -0.01706
 70 O     0.00421   -0.00354   -0.01233
 71 O    -0.00673    0.01667   -0.01713
 72 N     0.11064   -0.01224    0.03477
 73 N     0.32092   -0.02956    0.30686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.100656    1.613464   23.747127    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.059806    1.608666   24.266605    ( 0.0000,  0.0000,  0.0000)
  73 N      2.532802    1.598758   25.248854    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:14:03  -3.27   +inf  -452.356409    4      1      
iter:   2  04:17:57  -4.03  -3.69  -452.354088    3      1      
iter:   3  04:21:51  -4.43  -3.79  -452.356666    3      1      
iter:   4  04:25:45  -4.73  -3.86  -452.355363    3      1      
iter:   5  04:29:39  -4.89  -4.18  -452.355229    3      1      
iter:   6  04:33:33  -5.07  -4.34  -452.355332    3      1      
iter:   7  04:37:29  -5.44  -4.46  -452.355375    2      1      
iter:   8  04:41:13  -5.86  -4.59  -452.355406    2      1      
iter:   9  04:44:54  -6.17  -4.71  -452.355319    2      1      
iter:  10  04:48:35  -6.51  -4.85  -452.355368    2      1      
iter:  11  04:52:17  -6.96  -4.92  -452.355311    2      1      
iter:  12  04:55:58  -7.13  -5.03  -452.355343    2      1      
iter:  13  04:59:37  -7.42  -5.27  -452.355341    2      1      

Converged after 13 iterations.

Dipole moment: (-66.406935, -42.551688, -0.166114) |e|*Ang

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

Kinetic:       +777.191749
Potential:     -738.384902
External:        +0.000000
XC:            -509.986048
Entropy (-ST):   -0.333014
Local:          +18.990366
--------------------------
Free energy:   -452.521848
Extrapolated:  -452.355341

Fermi level: -6.61922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.92375    0.21213
  0   316     -6.84164    0.20053
  0   317     -6.66866    0.13803
  0   318     -6.57249    0.08562

  1   315     -6.92423    0.42435
  1   316     -6.85999    0.40774
  1   317     -6.65564    0.26224
  1   318     -6.22830    0.00874



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39435
  1 Sn    0.00000    0.00470   -2.37847
  2 Sn   -0.00000    0.01013    1.50387
  3 O    -2.38693   -0.00093   -0.72874
  4 O     2.38694   -0.00093   -0.72873
  5 O     0.00003   -0.00775   -0.02812
  6 O    -0.00003   -0.00288    0.28728
  7 Sn    0.00017   -0.00056    0.79369
  8 Sn   -0.00040    0.00481    0.45264
  9 O    -0.93554    0.06777    0.01083
 10 O     0.93550    0.06750    0.01070
 11 O    -0.00011   -0.01258   -0.36894
 12 O    -0.00260   -0.00021    0.03231
 13 Sn    0.00367    0.00642   -0.00899
 14 Sn   -0.00667    0.00511   -0.11479
 15 O    -0.02348    0.04336    0.00999
 16 O     0.02777    0.03558    0.00833
 17 O     0.11076   -0.01527   -0.00973
 18 O    -0.03686   -0.00119    0.27742
 19 Sn    0.04514    0.17830    0.30260
 20 Ir   -0.30325    0.05611   -0.14245
 21 O     0.06591    0.11945    0.11202
 22 O     0.01795   -0.13070   -0.17533
 23 O    -0.47897    0.01201   -0.91539
 24 O    -0.00002    0.00039    1.35790
 25 Sn    0.00000   -0.01622   -2.34069
 26 Sn   -0.00000   -0.00164    1.45875
 27 O    -2.40920   -0.02170   -0.74605
 28 O     2.40921   -0.02170   -0.74604
 29 O     0.00002    0.00043   -0.06817
 30 O    -0.00003    0.00091    0.33867
 31 Sn    0.00017   -0.01624    0.80131
 32 Sn   -0.00019   -0.07956    0.17732
 33 O    -0.99475   -0.07805    0.01079
 34 O     0.99472   -0.07778    0.01065
 35 O    -0.00006   -0.07156   -0.51888
 36 O    -0.00036   -0.02910    0.00133
 37 Sn    0.00382    0.02131    0.00048
 38 Sn   -0.00011    0.03111    0.00695
 39 O    -0.01980   -0.04505    0.00406
 40 O     0.02415   -0.03723    0.00243
 41 O     0.00347    0.00988    0.01038
 42 O     0.00115   -0.02361   -0.00827
 43 Sn    0.04664   -0.17393    0.30081
 44 Sn   -0.01714    0.03136   -0.01798
 45 O     0.08071   -0.13126    0.10726
 46 O     0.00312    0.11392   -0.17213
 47 O    -0.00671   -0.01684   -0.02909
 48 O    -0.00002   -0.00248    1.39745
 49 Sn    0.00000    0.01148   -2.34417
 50 Sn   -0.00000   -0.00831    1.49788
 51 O    -2.40894    0.02273   -0.74498
 52 O     2.40894    0.02273   -0.74498
 53 O     0.00002    0.00625   -0.01737
 54 O    -0.00003    0.00225    0.28846
 55 Sn    0.00007    0.01841    0.81798
 56 Sn   -0.00019    0.05781    0.21292
 57 O    -0.99148   -0.01222    0.03830
 58 O     0.99145   -0.01222    0.03829
 59 O    -0.00007    0.03840   -0.42977
 60 O    -0.00036    0.01288   -0.00402
 61 Sn    0.00074    0.00120   -0.00584
 62 Sn   -0.00012   -0.04243    0.01557
 63 O    -0.00515    0.00328   -0.00812
 64 O     0.00589    0.00328   -0.00772
 65 O     0.00357   -0.00727    0.01050
 66 O     0.00103    0.02998   -0.02187
 67 Sn    0.00004   -0.00391    0.00813
 68 Sn   -0.01747   -0.01927   -0.01440
 69 O    -0.00913   -0.00318   -0.01696
 70 O     0.00398   -0.00326   -0.01237
 71 O    -0.00649    0.01956   -0.01597
 72 N     0.04441   -0.00048    0.00512
 73 N     0.35130    0.00871    0.25698

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.101055    1.613529   23.749476    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.059247    1.609115   24.266427    ( 0.0000,  0.0000,  0.0000)
  73 N      2.531631    1.599391   25.248498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:30:05  -4.79   +inf  -452.352181    3      1      
iter:   2  05:33:59  -5.39  -3.86  -452.354987    3      1      
iter:   3  05:37:52  -5.87  -3.90  -452.352820    3      1      
iter:   4  05:41:45  -5.84  -4.40  -452.352417    2      1      
iter:   5  05:45:38  -6.50  -4.72  -452.352508    2      1      
iter:   6  05:49:31  -6.34  -4.79  -452.352211    3      1      
iter:   7  05:53:25  -6.64  -4.76  -452.352377    2      1      
iter:   8  05:57:18  -7.07  -5.07  -452.352388    2      1      
iter:   9  06:01:11  -7.74  -5.13  -452.352414    2      1      

Converged after 9 iterations.

Dipole moment: (-66.418045, -42.550950, -0.166845) |e|*Ang

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

Kinetic:       +777.063828
Potential:     -738.282451
External:        +0.000000
XC:            -509.959036
Entropy (-ST):   -0.333031
Local:          +18.991761
--------------------------
Free energy:   -452.518930
Extrapolated:  -452.352414

Fermi level: -6.61976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.92454    0.21215
  0   316     -6.84242    0.20058
  0   317     -6.66916    0.13801
  0   318     -6.57320    0.08570

  1   315     -6.92503    0.42440
  1   316     -6.86076    0.40782
  1   317     -6.65608    0.26214
  1   318     -6.22895    0.00875



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39453
  1 Sn    0.00000    0.00470   -2.37893
  2 Sn    0.00000    0.01013    1.50308
  3 O    -2.38696   -0.00093   -0.72911
  4 O     2.38697   -0.00093   -0.72909
  5 O     0.00003   -0.00776   -0.02793
  6 O    -0.00003   -0.00288    0.28764
  7 Sn    0.00017   -0.00062    0.79311
  8 Sn   -0.00041    0.00482    0.45228
  9 O    -0.93548    0.06772    0.01086
 10 O     0.93545    0.06745    0.01072
 11 O    -0.00010   -0.01258   -0.36849
 12 O    -0.00261   -0.00017    0.03207
 13 Sn    0.00376    0.00730   -0.00860
 14 Sn   -0.00669    0.00504   -0.11891
 15 O    -0.02424    0.04397    0.00995
 16 O     0.02852    0.03618    0.00834
 17 O     0.11064   -0.01567   -0.01172
 18 O    -0.03675   -0.00150    0.28895
 19 Sn    0.04503    0.19421    0.31718
 20 Ir   -0.30186    0.05673   -0.14274
 21 O     0.06745    0.12073    0.11434
 22 O     0.01639   -0.12999   -0.17412
 23 O    -0.48609    0.01472   -0.94046
 24 O    -0.00001    0.00039    1.35807
 25 Sn    0.00000   -0.01621   -2.34115
 26 Sn   -0.00000   -0.00163    1.45797
 27 O    -2.40924   -0.02170   -0.74642
 28 O     2.40924   -0.02171   -0.74641
 29 O     0.00002    0.00043   -0.06797
 30 O    -0.00003    0.00092    0.33904
 31 Sn    0.00017   -0.01618    0.80073
 32 Sn   -0.00020   -0.07958    0.17685
 33 O    -0.99470   -0.07801    0.01080
 34 O     0.99466   -0.07774    0.01067
 35 O    -0.00006   -0.07161   -0.51856
 36 O    -0.00036   -0.02924    0.00142
 37 Sn    0.00390    0.02046    0.00082
 38 Sn   -0.00012    0.03161    0.00668
 39 O    -0.02051   -0.04567    0.00397
 40 O     0.02486   -0.03785    0.00239
 41 O     0.00348    0.00994    0.00990
 42 O     0.00117   -0.02356   -0.00966
 43 Sn    0.04652   -0.19059    0.31703
 44 Sn   -0.01712    0.03199   -0.01566
 45 O     0.08188   -0.13229    0.10918
 46 O     0.00174    0.11395   -0.17185
 47 O    -0.00678   -0.01607   -0.02852
 48 O    -0.00002   -0.00249    1.39762
 49 Sn    0.00000    0.01147   -2.34463
 50 Sn   -0.00000   -0.00831    1.49710
 51 O    -2.40897    0.02273   -0.74535
 52 O     2.40898    0.02273   -0.74535
 53 O     0.00002    0.00624   -0.01717
 54 O    -0.00003    0.00224    0.28883
 55 Sn    0.00008    0.01841    0.81739
 56 Sn   -0.00019    0.05783    0.21246
 57 O    -0.99147   -0.01222    0.03832
 58 O     0.99144   -0.01222    0.03831
 59 O    -0.00007    0.03845   -0.42947
 60 O    -0.00036    0.01300   -0.00394
 61 Sn    0.00075    0.00122   -0.00578
 62 Sn   -0.00013   -0.04283    0.01530
 63 O    -0.00506    0.00328   -0.00827
 64 O     0.00579    0.00327   -0.00788
 65 O     0.00357   -0.00735    0.01005
 66 O     0.00104    0.03000   -0.02310
 67 Sn   -0.00005   -0.00387    0.00902
 68 Sn   -0.01747   -0.01964   -0.01149
 69 O    -0.00944   -0.00321   -0.01668
 70 O     0.00432   -0.00332   -0.01209
 71 O    -0.00661    0.01919   -0.01567
 72 N     0.04774   -0.01412    0.01719
 73 N     0.34159   -0.00892    0.22941

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.100138    1.614396   23.751288    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.056477    1.608540   24.269664    ( 0.0000,  0.0000,  0.0000)
  73 N      2.517464    1.599025   25.246096    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:39:17  -3.31   +inf  -452.347224    3      1      
iter:   2  06:42:43  -3.95  -3.36  -452.356907    4      1      
iter:   3  06:45:56  -4.42  -3.41  -452.347802    4      1      
iter:   4  06:49:10  -4.64  -3.86  -452.345725    3      1      
iter:   5  06:52:24  -4.99  -4.23  -452.345953    2      1      
iter:   6  06:56:11  -5.06  -4.30  -452.345497    3      1      
iter:   7  07:00:03  -5.60  -4.31  -452.345694    2      1      
iter:   8  07:03:56  -5.73  -4.41  -452.345991    2      1      
iter:   9  07:07:48  -6.04  -4.66  -452.345997    2      1      
iter:  10  07:11:42  -6.35  -4.76  -452.345806    2      1      
iter:  11  07:15:34  -6.75  -4.97  -452.345799    2      1      
iter:  12  07:19:28  -7.15  -5.05  -452.345818    2      1      
iter:  13  07:23:21  -7.49  -5.30  -452.345853    2      1      

Converged after 13 iterations.

Dipole moment: (-66.396284, -42.554125, -0.164029) |e|*Ang

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

Kinetic:       +776.817980
Potential:     -738.079906
External:        +0.000000
XC:            -509.907811
Entropy (-ST):   -0.332702
Local:          +18.990235
--------------------------
Free energy:   -452.512204
Extrapolated:  -452.345853

Fermi level: -6.61720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.92205    0.21216
  0   316     -6.83953    0.20052
  0   317     -6.66645    0.13793
  0   318     -6.57129    0.08605

  1   315     -6.92252    0.42441
  1   316     -6.85786    0.40770
  1   317     -6.65333    0.26194
  1   318     -6.22698    0.00880



Forces in eV/Ang:
  0 O    -0.00002    0.00215    1.39536
  1 Sn    0.00000    0.00470   -2.37984
  2 Sn   -0.00000    0.01013    1.50270
  3 O    -2.38696   -0.00093   -0.72814
  4 O     2.38697   -0.00092   -0.72812
  5 O     0.00003   -0.00775   -0.02668
  6 O    -0.00003   -0.00288    0.28889
  7 Sn    0.00017   -0.00074    0.79208
  8 Sn   -0.00039    0.00482    0.44971
  9 O    -0.93559    0.06797    0.01169
 10 O     0.93556    0.06771    0.01156
 11 O    -0.00011   -0.01259   -0.36735
 12 O    -0.00254   -0.00024    0.03559
 13 Sn    0.00358    0.00328   -0.01107
 14 Sn   -0.00656    0.00506   -0.12166
 15 O    -0.02387    0.04494    0.01040
 16 O     0.02795    0.03726    0.00878
 17 O     0.10883   -0.01500   -0.00027
 18 O    -0.03611   -0.00200    0.29012
 19 Sn    0.04561    0.20204    0.32799
 20 Ir   -0.29686    0.05573   -0.12117
 21 O     0.06500    0.12125    0.11301
 22 O     0.01666   -0.12739   -0.17379
 23 O    -0.48464   -0.00576   -0.96734
 24 O    -0.00001    0.00039    1.35891
 25 Sn    0.00000   -0.01621   -2.34206
 26 Sn   -0.00000   -0.00163    1.45762
 27 O    -2.40924   -0.02171   -0.74545
 28 O     2.40924   -0.02172   -0.74544
 29 O     0.00002    0.00039   -0.06673
 30 O    -0.00003    0.00086    0.34023
 31 Sn    0.00017   -0.01605    0.79970
 32 Sn   -0.00019   -0.07933    0.17539
 33 O    -0.99481   -0.07826    0.01165
 34 O     0.99477   -0.07800    0.01151
 35 O    -0.00007   -0.07183   -0.51753
 36 O    -0.00035   -0.02959    0.00222
 37 Sn    0.00372    0.02452   -0.00153
 38 Sn   -0.00006    0.03291    0.00663
 39 O    -0.02025   -0.04669    0.00444
 40 O     0.02439   -0.03899    0.00286
 41 O     0.00343    0.00924    0.00979
 42 O     0.00119   -0.02374   -0.01066
 43 Sn    0.04652   -0.18785    0.32149
 44 Sn   -0.01667    0.03211   -0.01628
 45 O     0.07851   -0.13281    0.10811
 46 O     0.00353    0.11089   -0.17063
 47 O    -0.00644   -0.01409   -0.02997
 48 O    -0.00002   -0.00247    1.39845
 49 Sn    0.00000    0.01148   -2.34550
 50 Sn   -0.00000   -0.00832    1.49675
 51 O    -2.40897    0.02274   -0.74438
 52 O     2.40898    0.02273   -0.74438
 53 O     0.00002    0.00628   -0.01594
 54 O    -0.00003    0.00230    0.29002
 55 Sn    0.00007    0.01840    0.81659
 56 Sn   -0.00019    0.05758    0.21098
 57 O    -0.99141   -0.01222    0.03904
 58 O     0.99137   -0.01222    0.03903
 59 O    -0.00007    0.03868   -0.42841
 60 O    -0.00036    0.01335   -0.00310
 61 Sn    0.00073    0.00114   -0.00631
 62 Sn   -0.00007   -0.04426    0.01516
 63 O    -0.00489    0.00331   -0.00814
 64 O     0.00561    0.00331   -0.00775
 65 O     0.00353   -0.00648    0.01012
 66 O     0.00105    0.03016   -0.02394
 67 Sn   -0.00002   -0.00452    0.01013
 68 Sn   -0.01699   -0.02075   -0.01298
 69 O    -0.00970   -0.00310   -0.01762
 70 O     0.00461   -0.00320   -0.01297
 71 O    -0.00624    0.01966   -0.01654
 72 N    -0.00007   -0.00654    0.03520
 73 N     0.37265    0.01555    0.17540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.101898    1.614511   23.753138    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.055849    1.607820   24.271967    ( 0.0000,  0.0000,  0.0000)
  73 N      2.510498    1.598897   25.244520    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:57  -3.84   +inf  -452.340330    3      1      
iter:   2  07:58:38  -4.47  -3.69  -452.344757    3      1      
iter:   3  08:02:20  -4.91  -3.74  -452.341478    3      1      
iter:   4  08:06:02  -5.16  -4.19  -452.340730    3      1      
iter:   5  08:09:42  -5.55  -4.54  -452.340848    2      1      
iter:   6  08:13:23  -5.57  -4.58  -452.340467    3      1      
iter:   7  08:17:05  -5.89  -4.51  -452.340774    2      1      
iter:   8  08:20:34  -6.31  -4.79  -452.340777    2      1      
iter:   9  08:23:47  -6.71  -4.90  -452.340808    2      1      
iter:  10  08:27:01  -6.99  -5.03  -452.340720    2      1      
iter:  11  08:30:15  -7.25  -5.20  -452.340706    2      1      
iter:  12  08:33:35  -7.62  -5.31  -452.340722    2      1      

Converged after 12 iterations.

Dipole moment: (-66.441965, -42.556450, -0.161841) |e|*Ang

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

Kinetic:       +776.716121
Potential:     -737.994361
External:        +0.000000
XC:            -509.886143
Entropy (-ST):   -0.332573
Local:          +18.989948
--------------------------
Free energy:   -452.507008
Extrapolated:  -452.340722

Fermi level: -6.61524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.92010    0.21216
  0   316     -6.83742    0.20049
  0   317     -6.66437    0.13787
  0   318     -6.56978    0.08628

  1   315     -6.92056    0.42441
  1   316     -6.85574    0.40765
  1   317     -6.65128    0.26184
  1   318     -6.22542    0.00883



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39523
  1 Sn    0.00000    0.00469   -2.38033
  2 Sn   -0.00000    0.01013    1.50190
  3 O    -2.38663   -0.00092   -0.72780
  4 O     2.38664   -0.00092   -0.72779
  5 O     0.00003   -0.00775   -0.02624
  6 O    -0.00003   -0.00289    0.28941
  7 Sn    0.00017   -0.00081    0.79136
  8 Sn   -0.00039    0.00481    0.44837
  9 O    -0.93571    0.06808    0.01197
 10 O     0.93567    0.06783    0.01184
 11 O    -0.00011   -0.01260   -0.36673
 12 O    -0.00252   -0.00030    0.03741
 13 Sn    0.00341    0.00112   -0.01265
 14 Sn   -0.00653    0.00510   -0.12469
 15 O    -0.02406    0.04575    0.01085
 16 O     0.02800    0.03805    0.00915
 17 O     0.10697   -0.01390    0.00578
 18 O    -0.03637   -0.00221    0.29723
 19 Sn    0.04637    0.20734    0.33678
 20 Ir   -0.29030    0.05227   -0.11091
 21 O     0.06634    0.12326    0.11456
 22 O     0.01810   -0.12538   -0.17247
 23 O    -0.50225   -0.00564   -0.98708
 24 O    -0.00001    0.00039    1.35877
 25 Sn    0.00000   -0.01620   -2.34255
 26 Sn   -0.00000   -0.00162    1.45685
 27 O    -2.40890   -0.02171   -0.74512
 28 O     2.40891   -0.02171   -0.74510
 29 O     0.00002    0.00037   -0.06631
 30 O    -0.00003    0.00083    0.34071
 31 Sn    0.00017   -0.01598    0.79900
 32 Sn   -0.00019   -0.07922    0.17475
 33 O    -0.99492   -0.07837    0.01192
 34 O     0.99489   -0.07812    0.01179
 35 O    -0.00007   -0.07197   -0.51705
 36 O    -0.00036   -0.02986    0.00270
 37 Sn    0.00354    0.02657   -0.00299
 38 Sn   -0.00003    0.03382    0.00643
 39 O    -0.02052   -0.04750    0.00485
 40 O     0.02451   -0.03978    0.00319
 41 O     0.00343    0.00893    0.01005
 42 O     0.00127   -0.02413   -0.01086
 43 Sn    0.04745   -0.19273    0.33072
 44 Sn   -0.01685    0.03277   -0.01546
 45 O     0.07934   -0.13511    0.11005
 46 O     0.00579    0.10816   -0.16830
 47 O    -0.00659   -0.01385   -0.02981
 48 O    -0.00001   -0.00249    1.39832
 49 Sn    0.00000    0.01148   -2.34598
 50 Sn   -0.00000   -0.00832    1.49598
 51 O    -2.40864    0.02273   -0.74405
 52 O     2.40864    0.02273   -0.74405
 53 O     0.00002    0.00630   -0.01552
 54 O    -0.00003    0.00233    0.29051
 55 Sn    0.00007    0.01840    0.81595
 56 Sn   -0.00019    0.05748    0.21034
 57 O    -0.99144   -0.01222    0.03923
 58 O     0.99140   -0.01221    0.03922
 59 O    -0.00007    0.03882   -0.42791
 60 O    -0.00036    0.01363   -0.00260
 61 Sn    0.00070    0.00111   -0.00684
 62 Sn   -0.00004   -0.04522    0.01497
 63 O    -0.00486    0.00333   -0.00802
 64 O     0.00560    0.00333   -0.00765
 65 O     0.00353   -0.00608    0.01040
 66 O     0.00115    0.03060   -0.02405
 67 Sn    0.00003   -0.00450    0.01105
 68 Sn   -0.01710   -0.02167   -0.01235
 69 O    -0.01003   -0.00302   -0.01739
 70 O     0.00479   -0.00309   -0.01272
 71 O    -0.00636    0.02001   -0.01648
 72 N     0.00354   -0.00142   -0.02931
 73 N     0.32372    0.02229    0.19704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.110240    1.614587   23.762448    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.055477    1.605661   24.279086    ( 0.0000,  0.0000,  0.0000)
  73 N      2.492676    1.598961   25.240300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:00:24  -2.90   +inf  -452.331144    3      1      
iter:   2  09:04:15  -3.53  -3.11  -452.347061    4      1      
iter:   3  09:08:05  -4.02  -3.16  -452.325611    4      1      
iter:   4  09:11:56  -4.12  -3.53  -452.319530    3      1      
iter:   5  09:15:46  -4.60  -3.86  -452.320289    3      1      
iter:   6  09:19:26  -4.65  -4.00  -452.320038    3      1      
iter:   7  09:23:07  -4.84  -4.09  -452.318909    3      1      
iter:   8  09:26:49  -5.23  -4.01  -452.319591    3      1      
iter:   9  09:30:31  -5.64  -4.33  -452.319721    2      1      
iter:  10  09:34:12  -5.91  -4.42  -452.319872    3      1      
iter:  11  09:37:54  -6.22  -4.62  -452.319741    2      1      
iter:  12  09:41:34  -6.69  -4.78  -452.319659    2      1      
iter:  13  09:44:47  -6.98  -4.93  -452.319609    2      1      
iter:  14  09:48:01  -7.06  -4.99  -452.319696    2      1      
iter:  15  09:51:13  -7.23  -5.22  -452.319671    2      1      
iter:  16  09:54:22  -7.58  -5.35  -452.319681    2      1      

Converged after 16 iterations.

Dipole moment: (-66.638513, -42.563214, -0.156511) |e|*Ang

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

Kinetic:       +776.320189
Potential:     -737.668117
External:        +0.000000
XC:            -509.795183
Entropy (-ST):   -0.332181
Local:          +18.989520
--------------------------
Free energy:   -452.485772
Extrapolated:  -452.319681

Fermi level: -6.61017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.91574    0.21223
  0   316     -6.83160    0.20034
  0   317     -6.65899    0.13771
  0   318     -6.56650    0.08723

  1   315     -6.91619    0.42454
  1   316     -6.84987    0.40738
  1   317     -6.64593    0.26154
  1   318     -6.22175    0.00896



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39631
  1 Sn    0.00000    0.00467   -2.38246
  2 Sn   -0.00000    0.01013    1.49996
  3 O    -2.38677   -0.00091   -0.72696
  4 O     2.38678   -0.00091   -0.72694
  5 O     0.00003   -0.00776   -0.02392
  6 O    -0.00003   -0.00289    0.29222
  7 Sn    0.00015   -0.00111    0.78792
  8 Sn   -0.00034    0.00480    0.44235
  9 O    -0.93574    0.06844    0.01338
 10 O     0.93571    0.06821    0.01326
 11 O    -0.00011   -0.01264   -0.36374
 12 O    -0.00236   -0.00054    0.04364
 13 Sn    0.00308   -0.00506   -0.01621
 14 Sn   -0.00663    0.00532   -0.13694
 15 O    -0.02513    0.04914    0.01272
 16 O     0.02846    0.04145    0.01086
 17 O     0.10058   -0.01042    0.02265
 18 O    -0.03785   -0.00234    0.32676
 19 Sn    0.05841    0.22510    0.37818
 20 Ir   -0.27214    0.03983   -0.08483
 21 O     0.07153    0.12919    0.11811
 22 O     0.02357   -0.11948   -0.16878
 23 O    -0.53099   -0.00496   -1.09042
 24 O    -0.00001    0.00039    1.35984
 25 Sn    0.00000   -0.01619   -2.34468
 26 Sn   -0.00000   -0.00161    1.45498
 27 O    -2.40904   -0.02173   -0.74427
 28 O     2.40905   -0.02173   -0.74426
 29 O     0.00002    0.00031   -0.06404
 30 O    -0.00002    0.00074    0.34338
 31 Sn    0.00015   -0.01565    0.79558
 32 Sn   -0.00018   -0.07882    0.17079
 33 O    -0.99497   -0.07875    0.01334
 34 O     0.99494   -0.07852    0.01322
 35 O    -0.00007   -0.07246   -0.51440
 36 O    -0.00038   -0.03084    0.00469
 37 Sn    0.00316    0.03243   -0.00618
 38 Sn   -0.00000    0.03701    0.00566
 39 O    -0.02186   -0.05080    0.00667
 40 O     0.02521   -0.04311    0.00487
 41 O     0.00355    0.00744    0.00964
 42 O     0.00143   -0.02626   -0.01298
 43 Sn    0.05983   -0.20938    0.37201
 44 Sn   -0.01813    0.03506   -0.01361
 45 O     0.08406   -0.14158    0.11462
 46 O     0.01238    0.10068   -0.16205
 47 O    -0.00693   -0.01313   -0.03152
 48 O    -0.00001   -0.00248    1.39938
 49 Sn    0.00001    0.01148   -2.34806
 50 Sn   -0.00000   -0.00834    1.49410
 51 O    -2.40878    0.02273   -0.74321
 52 O     2.40878    0.02273   -0.74321
 53 O     0.00002    0.00637   -0.01325
 54 O    -0.00002    0.00242    0.29320
 55 Sn    0.00007    0.01837    0.81293
 56 Sn   -0.00018    0.05708    0.20634
 57 O    -0.99124   -0.01221    0.04044
 58 O     0.99120   -0.01221    0.04042
 59 O    -0.00007    0.03935   -0.42518
 60 O    -0.00038    0.01462   -0.00056
 61 Sn    0.00073    0.00104   -0.00806
 62 Sn   -0.00002   -0.04865    0.01419
 63 O    -0.00438    0.00336   -0.00788
 64 O     0.00512    0.00335   -0.00751
 65 O     0.00363   -0.00434    0.00991
 66 O     0.00134    0.03273   -0.02624
 67 Sn    0.00039   -0.00453    0.01517
 68 Sn   -0.01818   -0.02410   -0.01047
 69 O    -0.01106   -0.00301   -0.01804
 70 O     0.00531   -0.00302   -0.01311
 71 O    -0.00660    0.01955   -0.01809
 72 N     0.04632    0.00752   -0.23095
 73 N     0.29196   -0.01826    0.36209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.113719    1.614166   23.764615    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.056617    1.605255   24.278164    ( 0.0000,  0.0000,  0.0000)
  73 N      2.493089    1.598611   25.240287    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:25  -4.40   +inf  -452.315760    3      1      
iter:   2  10:31:19  -4.93  -3.60  -452.321099    4      1      
iter:   3  10:35:12  -5.48  -3.65  -452.316508    3      1      
iter:   4  10:38:51  -5.48  -4.16  -452.315698    3      1      
iter:   5  10:42:32  -6.09  -4.48  -452.315895    2      1      
iter:   6  10:46:14  -5.96  -4.48  -452.315417    3      1      
iter:   7  10:49:56  -6.25  -4.56  -452.315766    2      1      
iter:   8  10:53:37  -6.75  -4.73  -452.315702    2      1      
iter:   9  10:56:55  -7.27  -4.89  -452.315722    2      1      
iter:  10  11:00:06  -7.16  -4.96  -452.315642    2      1      
iter:  11  11:03:15  -7.64  -5.34  -452.315642    2      1      

Converged after 11 iterations.

Dipole moment: (-66.711402, -42.561562, -0.158400) |e|*Ang

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

Kinetic:       +776.072751
Potential:     -737.467057
External:        +0.000000
XC:            -509.743841
Entropy (-ST):   -0.332294
Local:          +18.988653
--------------------------
Free energy:   -452.481789
Extrapolated:  -452.315642

Fermi level: -6.61183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.91734    0.21222
  0   316     -6.83368    0.20042
  0   317     -6.66056    0.13766
  0   318     -6.56812    0.08721

  1   315     -6.91779    0.42453
  1   316     -6.85193    0.40751
  1   317     -6.64749    0.26142
  1   318     -6.22336    0.00895



Forces in eV/Ang:
  0 O    -0.00002    0.00217    1.39636
  1 Sn    0.00000    0.00467   -2.38288
  2 Sn    0.00000    0.01013    1.49926
  3 O    -2.38648   -0.00091   -0.72733
  4 O     2.38649   -0.00091   -0.72732
  5 O     0.00003   -0.00776   -0.02431
  6 O    -0.00003   -0.00288    0.29199
  7 Sn    0.00016   -0.00112    0.78762
  8 Sn   -0.00034    0.00480    0.44267
  9 O    -0.93576    0.06838    0.01310
 10 O     0.93573    0.06815    0.01300
 11 O    -0.00011   -0.01263   -0.36368
 12 O    -0.00237   -0.00055    0.04278
 13 Sn    0.00311   -0.00384   -0.01531
 14 Sn   -0.00703    0.00537   -0.14077
 15 O    -0.02590    0.04960    0.01300
 16 O     0.02917    0.04187    0.01119
 17 O     0.10034   -0.00990    0.01931
 18 O    -0.03965   -0.00203    0.34126
 19 Sn    0.05967    0.23227    0.38512
 20 Ir   -0.26606    0.03810   -0.08846
 21 O     0.07818    0.13259    0.11788
 22 O     0.02386   -0.12059   -0.17260
 23 O    -0.54949    0.00604   -1.13320
 24 O    -0.00001    0.00039    1.35988
 25 Sn    0.00000   -0.01618   -2.34510
 26 Sn   -0.00000   -0.00161    1.45427
 27 O    -2.40875   -0.02173   -0.74464
 28 O     2.40876   -0.02173   -0.74463
 29 O     0.00002    0.00032   -0.06443
 30 O    -0.00002    0.00076    0.34314
 31 Sn    0.00016   -0.01564    0.79528
 32 Sn   -0.00019   -0.07887    0.17083
 33 O    -0.99499   -0.07869    0.01305
 34 O     0.99496   -0.07847    0.01295
 35 O    -0.00007   -0.07249   -0.51443
 36 O    -0.00039   -0.03089    0.00463
 37 Sn    0.00318    0.03116   -0.00539
 38 Sn   -0.00005    0.03729    0.00555
 39 O    -0.02264   -0.05121    0.00692
 40 O     0.02592   -0.04349    0.00517
 41 O     0.00362    0.00752    0.00971
 42 O     0.00136   -0.02663   -0.01303
 43 Sn    0.06166   -0.22152    0.38311
 44 Sn   -0.01874    0.03568   -0.01370
 45 O     0.09078   -0.14538    0.11550
 46 O     0.01249    0.10103   -0.16403
 47 O    -0.00803   -0.01468   -0.03216
 48 O    -0.00001   -0.00249    1.39943
 49 Sn    0.00000    0.01148   -2.34849
 50 Sn   -0.00000   -0.00834    1.49339
 51 O    -2.40848    0.02273   -0.74358
 52 O     2.40849    0.02273   -0.74358
 53 O     0.00002    0.00636   -0.01363
 54 O    -0.00002    0.00239    0.29295
 55 Sn    0.00007    0.01837    0.81267
 56 Sn   -0.00018    0.05713    0.20638
 57 O    -0.99133   -0.01221    0.04019
 58 O     0.99128   -0.01220    0.04018
 59 O    -0.00007    0.03937   -0.42521
 60 O    -0.00039    0.01467   -0.00065
 61 Sn    0.00072    0.00107   -0.00792
 62 Sn   -0.00006   -0.04890    0.01415
 63 O    -0.00444    0.00335   -0.00782
 64 O     0.00521    0.00334   -0.00746
 65 O     0.00370   -0.00445    0.00991
 66 O     0.00128    0.03309   -0.02633
 67 Sn   -0.00004   -0.00411    0.01438
 68 Sn   -0.01871   -0.02473   -0.01128
 69 O    -0.01073   -0.00304   -0.01848
 70 O     0.00493   -0.00307   -0.01373
 71 O    -0.00773    0.01941   -0.01912
 72 N    -0.01508    0.00659   -0.09342
 73 N     0.37105   -0.01364    0.22851

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.121536    1.612312   23.764538    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.060033    1.605080   24.267610    ( 0.0000,  0.0000,  0.0000)
  73 N      2.509880    1.597330   25.241334    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:29  -2.99   +inf  -452.317992    2      1      
iter:   2  11:33:20  -3.75  -3.91  -452.316286    3      1      
iter:   3  11:37:11  -4.24  -3.93  -452.317079    3      1      
iter:   4  11:41:02  -4.59  -4.10  -452.316683    3      1      
iter:   5  11:44:53  -4.62  -4.16  -452.317063    3      1      
iter:   6  11:48:44  -4.94  -4.21  -452.316945    2      1      
iter:   7  11:52:29  -5.22  -4.30  -452.316493    2      1      
iter:   8  11:56:14  -5.56  -4.58  -452.316866    2      1      
iter:   9  11:59:53  -6.04  -4.72  -452.316617    2      1      
iter:  10  12:03:33  -6.43  -4.83  -452.316755    2      1      
iter:  11  12:07:13  -6.77  -4.94  -452.316650    2      1      
iter:  12  12:10:37  -6.96  -5.04  -452.316667    2      1      
iter:  13  12:13:48  -7.32  -5.30  -452.316680    2      1      
iter:  14  12:16:57  -7.50  -5.36  -452.316686    2      1      

Converged after 14 iterations.

Dipole moment: (-66.852399, -42.552498, -0.169678) |e|*Ang

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

Kinetic:       +775.890489
Potential:     -737.324329
External:        +0.000000
XC:            -509.706886
Entropy (-ST):   -0.332853
Local:          +18.990467
--------------------------
Free energy:   -452.483112
Extrapolated:  -452.316686

Fermi level: -6.62170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.92676    0.21218
  0   316     -6.84543    0.20079
  0   317     -6.67031    0.13760
  0   318     -6.57646    0.08640

  1   315     -6.92724    0.42445
  1   316     -6.86365    0.40814
  1   317     -6.65708    0.26113
  1   318     -6.23194    0.00884



Forces in eV/Ang:
  0 O    -0.00002    0.00215    1.39537
  1 Sn    0.00000    0.00470   -2.38095
  2 Sn   -0.00000    0.01013    1.50081
  3 O    -2.38698   -0.00092   -0.72831
  4 O     2.38699   -0.00092   -0.72829
  5 O     0.00003   -0.00775   -0.02607
  6 O    -0.00003   -0.00288    0.28992
  7 Sn    0.00016   -0.00097    0.78982
  8 Sn   -0.00037    0.00478    0.44844
  9 O    -0.93534    0.06783    0.01192
 10 O     0.93532    0.06759    0.01181
 11 O    -0.00010   -0.01263   -0.36563
 12 O    -0.00246   -0.00053    0.03451
 13 Sn    0.00324    0.00642   -0.00943
 14 Sn   -0.00722    0.00544   -0.14057
 15 O    -0.02793    0.04856    0.01256
 16 O     0.03136    0.04042    0.01059
 17 O     0.10351   -0.00981   -0.01296
 18 O    -0.04156   -0.00086    0.34310
 19 Sn    0.06947    0.22084    0.38029
 20 Ir   -0.27626    0.03621   -0.12382
 21 O     0.08650    0.12916    0.11692
 22 O     0.02410   -0.13318   -0.18362
 23 O    -0.56434    0.02686   -1.14976
 24 O    -0.00002    0.00038    1.35892
 25 Sn    0.00000   -0.01622   -2.34317
 26 Sn   -0.00000   -0.00162    1.45577
 27 O    -2.40926   -0.02171   -0.74562
 28 O     2.40926   -0.02172   -0.74560
 29 O     0.00002    0.00040   -0.06613
 30 O    -0.00003    0.00089    0.34116
 31 Sn    0.00016   -0.01579    0.79750
 32 Sn   -0.00020   -0.07939    0.17331
 33 O    -0.99459   -0.07814    0.01189
 34 O     0.99456   -0.07790    0.01177
 35 O    -0.00006   -0.07208   -0.51620
 36 O    -0.00041   -0.03025    0.00328
 37 Sn    0.00331    0.02081    0.00037
 38 Sn   -0.00009    0.03521    0.00555
 39 O    -0.02459   -0.05002    0.00646
 40 O     0.02801   -0.04189    0.00456
 41 O     0.00393    0.00913    0.00942
 42 O     0.00141   -0.02675   -0.01127
 43 Sn    0.07283   -0.22802    0.38680
 44 Sn   -0.02119    0.03465   -0.01203
 45 O     0.10024   -0.14218    0.11517
 46 O     0.01070    0.11320   -0.17401
 47 O    -0.00877   -0.01688   -0.03195
 48 O    -0.00002   -0.00247    1.39846
 49 Sn    0.00001    0.01148   -2.34662
 50 Sn   -0.00000   -0.00833    1.49489
 51 O    -2.40899    0.02273   -0.74455
 52 O     2.40899    0.02273   -0.74455
 53 O     0.00002    0.00626   -0.01534
 54 O    -0.00003    0.00226    0.29098
 55 Sn    0.00008    0.01837    0.81473
 56 Sn   -0.00019    0.05765    0.20889
 57 O    -0.99138   -0.01221    0.03934
 58 O     0.99134   -0.01221    0.03932
 59 O    -0.00006    0.03897   -0.42697
 60 O    -0.00041    0.01406   -0.00206
 61 Sn    0.00078    0.00122   -0.00600
 62 Sn   -0.00011   -0.04674    0.01437
 63 O    -0.00483    0.00329   -0.00803
 64 O     0.00564    0.00328   -0.00763
 65 O     0.00401   -0.00635    0.00911
 66 O     0.00136    0.03307   -0.02514
 67 Sn    0.00047   -0.00302    0.01422
 68 Sn   -0.02117   -0.02219   -0.00874
 69 O    -0.01094   -0.00344   -0.01778
 70 O     0.00463   -0.00348   -0.01282
 71 O    -0.00847    0.01677   -0.01964
 72 N    -0.19647    0.00475    0.35717
 73 N     0.50593    0.01025   -0.15731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.127263    1.611795   23.766336    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.057969    1.604243   24.265198    ( 0.0000,  0.0000,  0.0000)
  73 N      2.506405    1.596861   25.236481    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:05:59  -3.82   +inf  -452.312281    3      1      
iter:   2  13:09:40  -4.72  -3.81  -452.308996    3      1      
iter:   3  13:13:19  -5.27  -3.82  -452.309981    3      1      
iter:   4  13:16:59  -5.03  -4.11  -452.309893    3      1      
iter:   5  13:20:40  -5.58  -4.37  -452.309904    3      1      
iter:   6  13:24:22  -5.79  -4.49  -452.309603    2      1      
iter:   7  13:27:46  -6.11  -4.67  -452.309498    2      1      
iter:   8  13:30:59  -6.48  -4.81  -452.309522    2      1      
iter:   9  13:34:13  -7.02  -4.91  -452.309557    2      1      
iter:  10  13:37:26  -7.19  -4.98  -452.309672    2      1      
iter:  11  13:41:09  -7.50  -5.16  -452.309584    2      1      

Converged after 11 iterations.

Dipole moment: (-66.944018, -42.552924, -0.170232) |e|*Ang

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

Kinetic:       +776.142736
Potential:     -737.524015
External:        +0.000000
XC:            -509.753326
Entropy (-ST):   -0.332712
Local:          +18.991377
--------------------------
Free energy:   -452.475940
Extrapolated:  -452.309584

Fermi level: -6.62242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.92724    0.21216
  0   316     -6.84677    0.20091
  0   317     -6.67082    0.13749
  0   318     -6.57692    0.08626

  1   315     -6.92772    0.42440
  1   316     -6.86497    0.40833
  1   317     -6.65749    0.26079
  1   318     -6.23241    0.00882



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.39509
  1 Sn    0.00000    0.00471   -2.38103
  2 Sn   -0.00000    0.01013    1.50029
  3 O    -2.38733   -0.00092   -0.72857
  4 O     2.38734   -0.00092   -0.72856
  5 O     0.00003   -0.00775   -0.02602
  6 O    -0.00003   -0.00288    0.29012
  7 Sn    0.00017   -0.00097    0.78955
  8 Sn   -0.00038    0.00477    0.44847
  9 O    -0.93524    0.06774    0.01206
 10 O     0.93521    0.06751    0.01195
 11 O    -0.00010   -0.01263   -0.36525
 12 O    -0.00251   -0.00059    0.03369
 13 Sn    0.00334    0.00823   -0.00888
 14 Sn   -0.00767    0.00560   -0.14417
 15 O    -0.02877    0.04915    0.01295
 16 O     0.03228    0.04076    0.01094
 17 O     0.10504   -0.00857   -0.02106
 18 O    -0.04425   -0.00028    0.35379
 19 Sn    0.07241    0.22332    0.38669
 20 Ir   -0.27222    0.03217   -0.15188
 21 O     0.09334    0.13219    0.11998
 22 O     0.02766   -0.13870   -0.18990
 23 O    -0.57808    0.02754   -1.16319
 24 O    -0.00002    0.00038    1.35865
 25 Sn    0.00000   -0.01623   -2.34325
 26 Sn   -0.00000   -0.00162    1.45524
 27 O    -2.40960   -0.02171   -0.74588
 28 O     2.40961   -0.02171   -0.74587
 29 O     0.00002    0.00042   -0.06605
 30 O    -0.00003    0.00092    0.34136
 31 Sn    0.00017   -0.01579    0.79723
 32 Sn   -0.00020   -0.07949    0.17299
 33 O    -0.99449   -0.07806    0.01203
 34 O     0.99445   -0.07782    0.01192
 35 O    -0.00006   -0.07207   -0.51588
 36 O    -0.00043   -0.03025    0.00361
 37 Sn    0.00338    0.01888    0.00089
 38 Sn   -0.00013    0.03541    0.00534
 39 O    -0.02551   -0.05055    0.00684
 40 O     0.02900   -0.04217    0.00490
 41 O     0.00408    0.00932    0.00954
 42 O     0.00134   -0.02721   -0.01100
 43 Sn    0.07674   -0.23566    0.39796
 44 Sn   -0.02218    0.03542   -0.01054
 45 O     0.10785   -0.14592    0.11976
 46 O     0.01333    0.11732   -0.17735
 47 O    -0.00962   -0.01953   -0.03117
 48 O    -0.00002   -0.00248    1.39819
 49 Sn    0.00000    0.01148   -2.34671
 50 Sn   -0.00000   -0.00833    1.49436
 51 O    -2.40933    0.02273   -0.74481
 52 O     2.40934    0.02273   -0.74481
 53 O     0.00002    0.00625   -0.01527
 54 O    -0.00003    0.00224    0.29118
 55 Sn    0.00009    0.01836    0.81444
 56 Sn   -0.00020    0.05776    0.20856
 57 O    -0.99136   -0.01221    0.03953
 58 O     0.99132   -0.01221    0.03951
 59 O    -0.00006    0.03897   -0.42663
 60 O    -0.00043    0.01406   -0.00174
 61 Sn    0.00078    0.00123   -0.00626
 62 Sn   -0.00015   -0.04703    0.01419
 63 O    -0.00490    0.00328   -0.00789
 64 O     0.00576    0.00327   -0.00752
 65 O     0.00417   -0.00651    0.00918
 66 O     0.00129    0.03349   -0.02512
 67 Sn    0.00037   -0.00257    0.01462
 68 Sn   -0.02199   -0.02283   -0.00808
 69 O    -0.01129   -0.00346   -0.01756
 70 O     0.00477   -0.00350   -0.01259
 71 O    -0.00936    0.01651   -0.01920
 72 N    -0.10046    0.00860    0.22446
 73 N     0.43784   -0.00928    0.08464

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.135951    1.611316   23.771755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.049980    1.602649   24.264282    ( 0.0000,  0.0000,  0.0000)
  73 N      2.487166    1.596209   25.226479    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:16:59  -2.95   +inf  -452.291457    3      1      
iter:   2  14:20:51  -3.77  -3.77  -452.292057    3      1      
iter:   3  14:24:25  -4.22  -3.82  -452.289873    3      1      
iter:   4  14:28:05  -4.51  -3.85  -452.290103    3      1      
iter:   5  14:31:44  -4.63  -4.08  -452.289918    3      1      
iter:   6  14:35:24  -4.69  -4.21  -452.289341    2      1      
iter:   7  14:38:58  -5.34  -4.38  -452.289441    3      1      
iter:   8  14:42:10  -5.61  -4.54  -452.289479    3      1      
iter:   9  14:45:23  -5.94  -4.62  -452.289537    2      1      
iter:  10  14:48:29  -6.38  -4.79  -452.289452    2      1      
iter:  11  14:51:31  -6.68  -4.82  -452.289543    2      1      
iter:  12  14:55:07  -7.07  -4.95  -452.289508    2      1      
iter:  13  14:58:43  -7.24  -4.99  -452.289493    2      1      
iter:  14  15:02:19  -7.24  -5.10  -452.289494    2      1      
iter:  15  15:05:54  -7.68  -5.46  -452.289491    2      1      

Converged after 15 iterations.

Dipole moment: (-67.059927, -42.556853, -0.168278) |e|*Ang

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

Kinetic:       +776.348291
Potential:     -737.669344
External:        +0.000000
XC:            -509.788427
Entropy (-ST):   -0.332019
Local:          +18.985998
--------------------------
Free energy:   -452.455501
Extrapolated:  -452.289491

Fermi level: -6.62028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.92550    0.21219
  0   316     -6.84524    0.20103
  0   317     -6.66806    0.13716
  0   318     -6.57560    0.08669

  1   315     -6.92596    0.42448
  1   316     -6.86340    0.40852
  1   317     -6.65442    0.25978
  1   318     -6.23116    0.00889



Forces in eV/Ang:
  0 O    -0.00002    0.00215    1.39590
  1 Sn    0.00000    0.00470   -2.38201
  2 Sn   -0.00000    0.01013    1.49988
  3 O    -2.38689   -0.00092   -0.72760
  4 O     2.38690   -0.00092   -0.72758
  5 O     0.00003   -0.00775   -0.02478
  6 O    -0.00004   -0.00288    0.29142
  7 Sn    0.00015   -0.00107    0.78805
  8 Sn   -0.00037    0.00475    0.44644
  9 O    -0.93519    0.06779    0.01268
 10 O     0.93516    0.06754    0.01257
 11 O    -0.00009   -0.01266   -0.36388
 12 O    -0.00256   -0.00073    0.03495
 13 Sn    0.00369    0.00734   -0.00988
 14 Sn   -0.00813    0.00579   -0.15298
 15 O    -0.02990    0.05129    0.01419
 16 O     0.03343    0.04249    0.01208
 17 O     0.10711   -0.00624   -0.02146
 18 O    -0.04572   -0.00007    0.37291
 19 Sn    0.08521    0.22945    0.40866
 20 Ir   -0.28551    0.02350   -0.16814
 21 O     0.09770    0.13677    0.12318
 22 O     0.03057   -0.14023   -0.19332
 23 O    -0.61957    0.02772   -1.21000
 24 O    -0.00002    0.00038    1.35945
 25 Sn    0.00000   -0.01622   -2.34422
 26 Sn   -0.00000   -0.00162    1.45486
 27 O    -2.40916   -0.02172   -0.74491
 28 O     2.40917   -0.02172   -0.74490
 29 O     0.00003    0.00041   -0.06483
 30 O    -0.00003    0.00092    0.34260
 31 Sn    0.00016   -0.01567    0.79575
 32 Sn   -0.00020   -0.07947    0.17130
 33 O    -0.99445   -0.07812    0.01265
 34 O     0.99442   -0.07787    0.01253
 35 O    -0.00005   -0.07226   -0.51466
 36 O    -0.00045   -0.03068    0.00472
 37 Sn    0.00369    0.01947    0.00016
 38 Sn   -0.00022    0.03698    0.00454
 39 O    -0.02682   -0.05258    0.00804
 40 O     0.03029   -0.04382    0.00602
 41 O     0.00429    0.00873    0.01000
 42 O     0.00142   -0.02857   -0.01188
 43 Sn    0.09024   -0.24483    0.42106
 44 Sn   -0.02419    0.03676   -0.01208
 45 O     0.11226   -0.15081    0.12350
 46 O     0.01645    0.11751   -0.17868
 47 O    -0.00956   -0.02045   -0.03247
 48 O    -0.00002   -0.00248    1.39899
 49 Sn    0.00001    0.01148   -2.34769
 50 Sn   -0.00000   -0.00833    1.49398
 51 O    -2.40889    0.02273   -0.74384
 52 O     2.40890    0.02273   -0.74384
 53 O     0.00003    0.00626   -0.01405
 54 O    -0.00003    0.00223    0.29243
 55 Sn    0.00008    0.01835    0.81308
 56 Sn   -0.00020    0.05775    0.20686
 57 O    -0.99133   -0.01220    0.04010
 58 O     0.99129   -0.01220    0.04007
 59 O    -0.00005    0.03918   -0.42535
 60 O    -0.00046    0.01452   -0.00061
 61 Sn    0.00090    0.00122   -0.00703
 62 Sn   -0.00026   -0.04877    0.01342
 63 O    -0.00472    0.00327   -0.00781
 64 O     0.00559    0.00326   -0.00737
 65 O     0.00437   -0.00584    0.00946
 66 O     0.00142    0.03475   -0.02643
 67 Sn    0.00091   -0.00236    0.01595
 68 Sn   -0.02386   -0.02382   -0.00925
 69 O    -0.01167   -0.00357   -0.01864
 70 O     0.00462   -0.00357   -0.01317
 71 O    -0.00923    0.01636   -0.02058
 72 N     0.04102    0.01210   -0.01643
 73 N     0.29001    0.01816    0.33423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.144473    1.610871   23.777156    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.041874    1.601047   24.263579    ( 0.0000,  0.0000,  0.0000)
  73 N      2.467629    1.595547   25.216425    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:37:02  -2.94   +inf  -452.269058    3      1      
iter:   2  15:40:31  -3.76  -3.65  -452.271640    3      1      
iter:   3  15:44:00  -4.24  -3.70  -452.268838    3      1      
iter:   4  15:47:27  -4.48  -3.90  -452.268272    3      1      
iter:   5  15:50:55  -4.65  -4.09  -452.268235    3      1      
iter:   6  15:54:24  -4.72  -4.24  -452.267475    2      1      
iter:   7  15:57:52  -5.29  -4.32  -452.267735    3      1      
iter:   8  16:01:20  -5.59  -4.53  -452.267767    2      1      
iter:   9  16:04:47  -5.96  -4.60  -452.267877    2      1      
iter:  10  16:07:55  -6.34  -4.72  -452.267736    2      1      
iter:  11  16:10:57  -6.51  -4.83  -452.267803    2      1      
iter:  12  16:13:59  -7.08  -4.96  -452.267778    2      1      
iter:  13  16:17:01  -7.06  -5.03  -452.267737    2      1      
iter:  14  16:20:03  -7.30  -5.08  -452.267817    2      1      
iter:  15  16:23:23  -7.51  -5.24  -452.267781    2      1      

Converged after 15 iterations.

Dipole moment: (-67.146668, -42.561056, -0.166259) |e|*Ang

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

Kinetic:       +776.548482
Potential:     -737.814323
External:        +0.000000
XC:            -509.818207
Entropy (-ST):   -0.331210
Local:          +18.981871
--------------------------
Free energy:   -452.433386
Extrapolated:  -452.267781

Fermi level: -6.61831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.92396    0.21224
  0   316     -6.84390    0.20115
  0   317     -6.66542    0.13681
  0   318     -6.57426    0.08703

  1   315     -6.92442    0.42456
  1   316     -6.86203    0.40872
  1   317     -6.65148    0.25874
  1   318     -6.22982    0.00895



Forces in eV/Ang:
  0 O    -0.00002    0.00215    1.39663
  1 Sn    0.00000    0.00469   -2.38323
  2 Sn   -0.00000    0.01013    1.49858
  3 O    -2.38696   -0.00092   -0.72747
  4 O     2.38697   -0.00092   -0.72746
  5 O     0.00004   -0.00775   -0.02399
  6 O    -0.00004   -0.00288    0.29264
  7 Sn    0.00016   -0.00120    0.78618
  8 Sn   -0.00038    0.00474    0.44401
  9 O    -0.93516    0.06786    0.01329
 10 O     0.93513    0.06761    0.01317
 11 O    -0.00010   -0.01268   -0.36232
 12 O    -0.00263   -0.00087    0.03660
 13 Sn    0.00390    0.00626   -0.01102
 14 Sn   -0.00866    0.00596   -0.16209
 15 O    -0.03104    0.05344    0.01559
 16 O     0.03464    0.04425    0.01337
 17 O     0.10980   -0.00387   -0.02069
 18 O    -0.04833    0.00022    0.39657
 19 Sn    0.09512    0.23266    0.42704
 20 Ir   -0.29310    0.01511   -0.18645
 21 O     0.10560    0.14313    0.12841
 22 O     0.03369   -0.14406   -0.19966
 23 O    -0.67227    0.02451   -1.28168
 24 O    -0.00002    0.00038    1.36018
 25 Sn    0.00000   -0.01621   -2.34545
 26 Sn   -0.00000   -0.00161    1.45359
 27 O    -2.40923   -0.02172   -0.74479
 28 O     2.40924   -0.02172   -0.74477
 29 O     0.00003    0.00039   -0.06405
 30 O    -0.00003    0.00091    0.34374
 31 Sn    0.00016   -0.01552    0.79389
 32 Sn   -0.00021   -0.07939    0.16919
 33 O    -0.99443   -0.07820    0.01327
 34 O     0.99440   -0.07794    0.01314
 35 O    -0.00004   -0.07249   -0.51329
 36 O    -0.00048   -0.03115    0.00589
 37 Sn    0.00387    0.02032   -0.00085
 38 Sn   -0.00027    0.03850    0.00370
 39 O    -0.02813   -0.05463    0.00941
 40 O     0.03165   -0.04549    0.00729
 41 O     0.00457    0.00817    0.01038
 42 O     0.00138   -0.03027   -0.01228
 43 Sn    0.10100   -0.25079    0.44107
 44 Sn   -0.02578    0.03881   -0.01199
 45 O     0.12008   -0.15760    0.12990
 46 O     0.01981    0.11976   -0.18186
 47 O    -0.01044   -0.02258   -0.03388
 48 O    -0.00002   -0.00247    1.39972
 49 Sn    0.00000    0.01148   -2.34890
 50 Sn   -0.00000   -0.00834    1.49270
 51 O    -2.40896    0.02274   -0.74373
 52 O     2.40896    0.02274   -0.74373
 53 O     0.00003    0.00627   -0.01327
 54 O    -0.00003    0.00224    0.29358
 55 Sn    0.00009    0.01833    0.81146
 56 Sn   -0.00021    0.05767    0.20472
 57 O    -0.99131   -0.01220    0.04067
 58 O     0.99126   -0.01220    0.04064
 59 O    -0.00005    0.03942   -0.42393
 60 O    -0.00049    0.01499    0.00056
 61 Sn    0.00092    0.00121   -0.00770
 62 Sn   -0.00031   -0.05043    0.01263
 63 O    -0.00453    0.00326   -0.00757
 64 O     0.00546    0.00325   -0.00713
 65 O     0.00464   -0.00519    0.00968
 66 O     0.00140    0.03635   -0.02711
 67 Sn    0.00095   -0.00208    0.01750
 68 Sn   -0.02526   -0.02581   -0.00950
 69 O    -0.01233   -0.00367   -0.01911
 70 O     0.00469   -0.00366   -0.01345
 71 O    -0.01008    0.01702   -0.02218
 72 N     0.20038    0.01555   -0.26581
 73 N     0.19251   -0.02436    0.56967

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.152492    1.610486   23.782324    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      3.032751    1.599619   24.262018    ( 0.0000,  0.0000,  0.0000)
  73 N      2.446229    1.594392   25.204928    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:59:11  -2.87   +inf  -452.243187    3      1      
iter:   2  17:02:46  -3.68  -3.62  -452.246572    3      1      
iter:   3  17:06:02  -4.16  -3.67  -452.243425    3      1      
