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

User:   hao@node049.cluster
Date:   Tue Mar  1 15:08:54 2022
Arch:   x86_64
Pid:    61176
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: 100.34 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                     
           O                      
          OSnN  O   SnO           
            O   N                 
         Sn   O   SnO             
          O     Ir                
       Sn   On    O               
        O Sn  O    Sn   O         
            O   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.153330    1.602006   25.477571    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.229499    1.613478   24.422644    ( 0.0000,  0.0000,  0.0000)
  73 N      2.261209    1.611124   25.041949    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:15:37  +1.05   +inf  -524.105243    3      1      
iter:   2  15:21:19  -0.10  -0.89  -502.642226    30     1      
iter:   3  15:26:57  +0.10  -0.95  -456.101006    34     1      
iter:   4  15:32:36  +0.23  -1.19  -449.386616    34     1      
iter:   5  15:38:14  -0.85  -1.36  -450.931154    34     1      
iter:   6  15:43:51  -1.09  -1.39  -451.220845    33     1      
iter:   7  15:49:30  -1.12  -1.48  -453.360744    4      1      
iter:   8  15:55:05  -1.39  -1.61  -455.376352    32     1      
iter:   9  16:00:44  -1.53  -1.69  -451.235457    31     1      
iter:  10  16:06:26  -1.65  -1.91  -450.146999    33     1      
iter:  11  16:12:04  -1.94  -1.93  -450.153378    5      1      
iter:  12  16:17:42  -1.60  -2.11  -450.566333    35     1      
iter:  13  16:23:18  -2.35  -2.22  -450.010825    32     1      
iter:  14  16:28:58  -2.37  -2.28  -449.790413    34     1      
iter:  15  16:34:36  -2.64  -2.33  -449.761893    3      1      
iter:  16  16:40:13  -2.96  -2.50  -449.656009    4      1      
iter:  17  16:45:46  -3.54  -2.56  -449.663690    3      1      
iter:  18  16:51:23  -3.06  -2.56  -449.580427    4      1      
iter:  19  16:57:02  -3.11  -2.61  -449.585081    4      1      
iter:  20  17:02:40  -3.19  -2.67  -449.535396    4      1      
iter:  21  17:08:15  -3.59  -2.86  -449.548481    4      1      
iter:  22  17:13:52  -3.75  -2.90  -449.535212    3      1      
iter:  23  17:19:28  -4.07  -3.05  -449.531441    3      1      
iter:  24  17:25:01  -4.19  -3.18  -449.530524    2      1      
iter:  25  17:30:27  -4.36  -3.26  -449.527729    3      1      
iter:  26  17:35:35  -4.71  -3.44  -449.529421    2      1      
iter:  27  17:40:54  -5.00  -3.49  -449.529954    3      1      
iter:  28  17:46:13  -5.39  -3.54  -449.530505    2      1      
iter:  29  17:51:31  -5.41  -3.61  -449.530009    2      1      
iter:  30  17:56:42  -5.60  -3.85  -449.530129    2      1      
iter:  31  18:01:52  -5.79  -3.95  -449.530476    2      1      
iter:  32  18:07:02  -5.84  -4.07  -449.530462    2      1      
iter:  33  18:12:11  -6.03  -4.17  -449.530463    2      1      
iter:  34  18:17:18  -6.46  -4.24  -449.530272    2      1      
iter:  35  18:22:32  -6.80  -4.34  -449.530306    2      1      
iter:  36  18:27:51  -6.74  -4.43  -449.530373    2      1      
iter:  37  18:33:06  -6.70  -4.70  -449.530399    2      1      
iter:  38  18:38:18  -7.29  -4.80  -449.530397    2      1      
iter:  39  18:43:27  -7.55  -4.84  -449.530436    2      1      

Converged after 39 iterations.

Dipole moment: (-59.178549, -43.582294, 0.827352) |e|*Ang

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

Kinetic:       +778.670966
Potential:     -737.598464
External:        +0.000000
XC:            -509.483295
Entropy (-ST):   -0.271510
Local:          +19.016112
--------------------------
Free energy:   -449.666191
Extrapolated:  -449.530436

Fermi level: -5.76216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.10570    0.21529
  0   316     -6.10505    0.21524
  0   317     -5.93248    0.18799
  0   318     -5.78529    0.12390

  1   315     -6.10601    0.43062
  1   316     -6.10473    0.43044
  1   317     -5.92743    0.37301
  1   318     -5.44840    0.01848



Forces in eV/Ang:
  0 O     0.00001    0.00218    1.42166
  1 Sn   -0.00000    0.00476   -2.48057
  2 Sn    0.00000    0.01017    1.39701
  3 O    -2.37821   -0.00050   -0.69454
  4 O     2.37820   -0.00050   -0.69453
  5 O    -0.00002   -0.00775    0.07180
  6 O     0.00006   -0.00292    0.40973
  7 Sn   -0.00036   -0.00642    0.62546
  8 Sn    0.00131    0.00517    0.23566
  9 O    -0.93105    0.07184    0.07007
 10 O     0.93121    0.07256    0.07048
 11 O    -0.00034   -0.01287   -0.21736
 12 O     0.00245   -0.00038    0.17911
 13 Sn   -0.01111    0.01217   -0.10152
 14 Sn    0.00585    0.00703   -0.94499
 15 O    -0.09612    0.05709    0.11102
 16 O     0.08228    0.06362    0.11062
 17 O    -0.06501   -0.01895   -0.06293
 18 O     0.00284    0.00327    1.04685
 19 Sn   -0.10968   -1.19491   -1.13663
 20 Ir    0.63147    0.06463   -0.33454
 21 O     0.40888    0.16367    0.27685
 22 O    -0.47901    0.06560    0.28631
 23 O     0.27114   -0.00572    0.59043
 24 O     0.00000    0.00043    1.38521
 25 Sn   -0.00000   -0.01630   -2.44271
 26 Sn   -0.00001   -0.00136    1.35377
 27 O    -2.40047   -0.02213   -0.71188
 28 O     2.40046   -0.02214   -0.71187
 29 O    -0.00004   -0.00092    0.03034
 30 O     0.00011   -0.00113    0.45656
 31 Sn   -0.00036   -0.01018    0.63325
 32 Sn    0.00032   -0.07172   -0.01512
 33 O    -0.99021   -0.08203    0.06997
 34 O     0.99037   -0.08274    0.07037
 35 O    -0.00046   -0.07986   -0.38540
 36 O     0.00016   -0.03801    0.11683
 37 Sn   -0.01115    0.01633   -0.09311
 38 Sn    0.00380    0.09402   -0.23831
 39 O    -0.09239   -0.05814    0.10486
 40 O     0.07843   -0.06476    0.10454
 41 O    -0.00155    0.00970    0.12538
 42 O     0.00176   -0.15253    0.31596
 43 Sn   -0.10822    1.22338   -1.16808
 44 Sn    0.03163    0.10491   -0.14959
 45 O     0.43128   -0.17602    0.27227
 46 O    -0.50210   -0.07965    0.28125
 47 O     0.01820   -0.39843    0.40115
 48 O     0.00000   -0.00255    1.42466
 49 Sn    0.00000    0.01150   -2.44541
 50 Sn   -0.00001   -0.00863    1.39283
 51 O    -2.39998    0.02273   -0.71111
 52 O     2.39999    0.02273   -0.71112
 53 O    -0.00004    0.00760    0.08115
 54 O     0.00011    0.00428    0.40639
 55 Sn   -0.00027    0.01841    0.65494
 56 Sn    0.00032    0.05017    0.02050
 57 O    -0.98478   -0.01217    0.09538
 58 O     0.98445   -0.01216    0.09538
 59 O    -0.00047    0.04638   -0.29621
 60 O     0.00015    0.02108    0.11120
 61 Sn   -0.00024    0.00132   -0.15941
 62 Sn    0.00380   -0.10577   -0.22631
 63 O    -0.03497    0.00280    0.06302
 64 O     0.03577    0.00278    0.06234
 65 O    -0.00152   -0.00760    0.12553
 66 O     0.00183    0.15202    0.29727
 67 Sn   -0.00600    0.00330   -0.59233
 68 Sn    0.03168   -0.09030   -0.14406
 69 O     0.13378   -0.00483    0.07017
 70 O    -0.13352   -0.00474    0.07308
 71 O     0.01806    0.37707    0.41175
 72 N    -0.30212    0.00080   -0.01321
 73 N    -0.21900   -0.07077   -0.43833

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.152083    1.601916   25.477968    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.225096    1.613470   24.420940    ( 0.0000,  0.0000,  0.0000)
  73 N      2.261125    1.609923   25.037025    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:53:55  -3.74   +inf  -449.540633    3      1      
iter:   2  18:59:32  -4.39  -3.40  -449.533813    4      1      
iter:   3  19:05:11  -4.74  -3.55  -449.534293    3      1      
iter:   4  19:10:49  -4.51  -3.82  -449.532897    3      1      
iter:   5  19:16:25  -5.18  -4.10  -449.532783    3      1      
iter:   6  19:21:59  -5.16  -4.21  -449.532140    2      1      
iter:   7  19:27:40  -5.47  -4.29  -449.532629    2      1      
iter:   8  19:33:23  -5.72  -4.49  -449.532841    2      1      
iter:   9  19:39:05  -6.34  -4.57  -449.532731    2      1      
iter:  10  19:44:43  -6.39  -4.66  -449.532528    2      1      
iter:  11  19:50:21  -6.93  -5.05  -449.532494    2      1      
iter:  12  19:55:57  -7.37  -5.13  -449.532587    2      1      
iter:  13  20:01:32  -7.62  -5.20  -449.532571    2      1      

Converged after 13 iterations.

Dipole moment: (-59.173885, -43.583883, 0.825097) |e|*Ang

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

Kinetic:       +779.162670
Potential:     -737.997915
External:        +0.000000
XC:            -509.582543
Entropy (-ST):   -0.270554
Local:          +19.020495
--------------------------
Free energy:   -449.667848
Extrapolated:  -449.532571

Fermi level: -5.76404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.10737    0.21527
  0   316     -6.10670    0.21523
  0   317     -5.93573    0.18838
  0   318     -5.78708    0.12385

  1   315     -6.10787    0.43061
  1   316     -6.10638    0.43041
  1   317     -5.93071    0.37384
  1   318     -5.45017    0.01846



Forces in eV/Ang:
  0 O     0.00001    0.00220    1.42090
  1 Sn   -0.00000    0.00474   -2.48050
  2 Sn   -0.00000    0.01017    1.39744
  3 O    -2.37869   -0.00051   -0.69488
  4 O     2.37868   -0.00051   -0.69487
  5 O    -0.00002   -0.00776    0.07139
  6 O     0.00006   -0.00290    0.41005
  7 Sn   -0.00036   -0.00638    0.62571
  8 Sn    0.00130    0.00515    0.23624
  9 O    -0.93112    0.07183    0.07002
 10 O     0.93129    0.07254    0.07042
 11 O    -0.00034   -0.01287   -0.21755
 12 O     0.00240   -0.00042    0.17904
 13 Sn   -0.01129    0.01385   -0.10084
 14 Sn    0.00598    0.00712   -0.94591
 15 O    -0.09642    0.05704    0.11112
 16 O     0.08281    0.06357    0.11070
 17 O    -0.06357   -0.01804   -0.06522
 18 O     0.00326    0.00321    1.04921
 19 Sn   -0.11056   -1.19828   -1.13784
 20 Ir    0.64153    0.06190   -0.34694
 21 O     0.40986    0.16107    0.27920
 22 O    -0.48053    0.06567    0.28837
 23 O     0.46764   -0.00617    0.50311
 24 O     0.00000    0.00043    1.38445
 25 Sn   -0.00000   -0.01623   -2.44263
 26 Sn   -0.00001   -0.00136    1.35421
 27 O    -2.40097   -0.02214   -0.71223
 28 O     2.40096   -0.02215   -0.71223
 29 O    -0.00004   -0.00092    0.02988
 30 O     0.00011   -0.00111    0.45690
 31 Sn   -0.00036   -0.01019    0.63352
 32 Sn    0.00032   -0.07181   -0.01476
 33 O    -0.99030   -0.08204    0.06992
 34 O     0.99046   -0.08274    0.07030
 35 O    -0.00045   -0.07982   -0.38563
 36 O     0.00017   -0.03785    0.11695
 37 Sn   -0.01129    0.01460   -0.09225
 38 Sn    0.00377    0.09388   -0.23844
 39 O    -0.09277   -0.05813    0.10493
 40 O     0.07908   -0.06472    0.10457
 41 O    -0.00163    0.00989    0.12565
 42 O     0.00186   -0.15252    0.31628
 43 Sn   -0.10890    1.22686   -1.16907
 44 Sn    0.03225    0.10580   -0.15067
 45 O     0.43269   -0.17312    0.27459
 46 O    -0.50399   -0.07904    0.28289
 47 O     0.01824   -0.39896    0.40205
 48 O     0.00000   -0.00257    1.42391
 49 Sn    0.00000    0.01145   -2.44536
 50 Sn   -0.00001   -0.00862    1.39326
 51 O    -2.40049    0.02274   -0.71147
 52 O     2.40050    0.02274   -0.71148
 53 O    -0.00004    0.00761    0.08073
 54 O     0.00011    0.00425    0.40673
 55 Sn   -0.00027    0.01838    0.65512
 56 Sn    0.00032    0.05027    0.02085
 57 O    -0.98488   -0.01215    0.09532
 58 O     0.98456   -0.01215    0.09532
 59 O    -0.00046    0.04634   -0.29643
 60 O     0.00017    0.02094    0.11137
 61 Sn   -0.00023    0.00123   -0.15944
 62 Sn    0.00376   -0.10573   -0.22647
 63 O    -0.03512    0.00285    0.06315
 64 O     0.03587    0.00283    0.06251
 65 O    -0.00161   -0.00768    0.12589
 66 O     0.00193    0.15203    0.29764
 67 Sn   -0.00609    0.00314   -0.59248
 68 Sn    0.03239   -0.09156   -0.14519
 69 O     0.13349   -0.00474    0.07069
 70 O    -0.13328   -0.00462    0.07364
 71 O     0.01817    0.37789    0.41274
 72 N     0.13117   -0.01362   -0.31026
 73 N    -0.86079   -0.06065    0.00797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.151395    1.601784   25.477078    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.222320    1.613340   24.416214    ( 0.0000,  0.0000,  0.0000)
  73 N      2.256288    1.608335   25.033775    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:27:09  -3.82   +inf  -449.536273    3      1      
iter:   2  20:32:51  -4.62  -3.99  -449.535989    3      1      
iter:   3  20:38:32  -4.97  -4.09  -449.536711    3      1      
iter:   4  20:44:12  -5.10  -4.20  -449.536786    3      1      
iter:   5  20:49:50  -5.62  -4.39  -449.536032    2      1      
iter:   6  20:55:27  -5.67  -4.48  -449.536064    3      1      
iter:   7  21:01:05  -6.13  -4.67  -449.536425    2      1      
iter:   8  21:06:42  -6.39  -4.92  -449.536463    2      1      
iter:   9  21:12:20  -6.99  -5.04  -449.536362    2      1      
iter:  10  21:17:58  -7.11  -5.12  -449.536444    2      1      
iter:  11  21:23:34  -7.71  -5.21  -449.536424    2      1      

Converged after 11 iterations.

Dipole moment: (-59.179075, -43.585527, 0.827096) |e|*Ang

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

Kinetic:       +779.174902
Potential:     -737.997935
External:        +0.000000
XC:            -509.600817
Entropy (-ST):   -0.270368
Local:          +19.022610
--------------------------
Free energy:   -449.671608
Extrapolated:  -449.536424

Fermi level: -5.76254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.10568    0.21526
  0   316     -6.10510    0.21522
  0   317     -5.93423    0.18838
  0   318     -5.78521    0.12365

  1   315     -6.10654    0.43064
  1   316     -6.10474    0.43039
  1   317     -5.92925    0.37386
  1   318     -5.44831    0.01840



Forces in eV/Ang:
  0 O     0.00001    0.00216    1.42119
  1 Sn   -0.00000    0.00475   -2.48003
  2 Sn    0.00000    0.01014    1.39821
  3 O    -2.37893   -0.00050   -0.69506
  4 O     2.37892   -0.00049   -0.69505
  5 O    -0.00002   -0.00775    0.07084
  6 O     0.00006   -0.00291    0.40966
  7 Sn   -0.00035   -0.00633    0.62598
  8 Sn    0.00127    0.00514    0.23752
  9 O    -0.93103    0.07169    0.06971
 10 O     0.93119    0.07239    0.07011
 11 O    -0.00033   -0.01289   -0.21797
 12 O     0.00244   -0.00048    0.17680
 13 Sn   -0.01097    0.01709   -0.09932
 14 Sn    0.00580    0.00724   -0.94596
 15 O    -0.09677    0.05642    0.11086
 16 O     0.08328    0.06298    0.11058
 17 O    -0.06304   -0.01694   -0.07323
 18 O     0.00317    0.00314    1.04958
 19 Sn   -0.11343   -1.19795   -1.14280
 20 Ir    0.63436    0.05850   -0.35481
 21 O     0.41094    0.16004    0.27662
 22 O    -0.48198    0.06463    0.28374
 23 O     0.25136   -0.01178    0.58305
 24 O     0.00000    0.00041    1.38472
 25 Sn   -0.00000   -0.01624   -2.44222
 26 Sn   -0.00001   -0.00139    1.35485
 27 O    -2.40121   -0.02218   -0.71238
 28 O     2.40120   -0.02218   -0.71238
 29 O    -0.00004   -0.00088    0.02959
 30 O     0.00010   -0.00108    0.45653
 31 Sn   -0.00035   -0.01024    0.63380
 32 Sn    0.00031   -0.07192   -0.01445
 33 O    -0.99021   -0.08192    0.06961
 34 O     0.99037   -0.08261    0.07000
 35 O    -0.00045   -0.07969   -0.38595
 36 O     0.00016   -0.03756    0.11667
 37 Sn   -0.01093    0.01130   -0.09054
 38 Sn    0.00372    0.09305   -0.23866
 39 O    -0.09318   -0.05749    0.10465
 40 O     0.07967   -0.06410    0.10441
 41 O    -0.00162    0.01053    0.12576
 42 O     0.00187   -0.15228    0.31708
 43 Sn   -0.11137    1.22665   -1.17361
 44 Sn    0.03255    0.10526   -0.15310
 45 O     0.43425   -0.17177    0.27208
 46 O    -0.50585   -0.07727    0.27798
 47 O     0.01855   -0.39880    0.40219
 48 O     0.00000   -0.00250    1.42417
 49 Sn    0.00000    0.01145   -2.44499
 50 Sn   -0.00001   -0.00857    1.39396
 51 O    -2.40073    0.02276   -0.71158
 52 O     2.40074    0.02276   -0.71159
 53 O    -0.00004    0.00756    0.08033
 54 O     0.00011    0.00423    0.40637
 55 Sn   -0.00026    0.01837    0.65542
 56 Sn    0.00031    0.05038    0.02111
 57 O    -0.98490   -0.01213    0.09517
 58 O     0.98459   -0.01213    0.09518
 59 O    -0.00046    0.04623   -0.29672
 60 O     0.00017    0.02067    0.11114
 61 Sn   -0.00025    0.00116   -0.15934
 62 Sn    0.00372   -0.10502   -0.22673
 63 O    -0.03523    0.00288    0.06315
 64 O     0.03597    0.00286    0.06250
 65 O    -0.00162   -0.00817    0.12608
 66 O     0.00195    0.15184    0.29850
 67 Sn   -0.00611    0.00299   -0.59436
 68 Sn    0.03282   -0.09146   -0.14773
 69 O     0.13386   -0.00464    0.07009
 70 O    -0.13363   -0.00447    0.07313
 71 O     0.01857    0.37801    0.41298
 72 N    -0.10570   -0.03253   -0.11121
 73 N    -0.41910   -0.04677   -0.20896

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.149769    1.601587   25.476932    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.218835    1.612969   24.411879    ( 0.0000,  0.0000,  0.0000)
  73 N      2.252255    1.606802   25.029957    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:02:48  -3.86   +inf  -449.539120    3      1      
iter:   2  22:08:25  -4.71  -4.05  -449.538704    3      1      
iter:   3  22:14:01  -5.24  -4.16  -449.539189    3      1      
iter:   4  22:19:32  -5.48  -4.38  -449.539700    2      1      
iter:   5  22:25:14  -5.57  -4.53  -449.539540    2      1      
iter:   6  22:30:55  -5.79  -4.66  -449.539420    2      1      
iter:   7  22:36:36  -6.35  -4.78  -449.539458    2      1      
iter:   8  22:42:17  -6.92  -4.99  -449.539462    2      1      
iter:   9  22:47:56  -7.13  -5.06  -449.539515    2      1      
iter:  10  22:53:35  -7.64  -5.20  -449.539503    2      1      

Converged after 10 iterations.

Dipole moment: (-59.181918, -43.586112, 0.825971) |e|*Ang

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

Kinetic:       +779.225128
Potential:     -738.029691
External:        +0.000000
XC:            -509.621709
Entropy (-ST):   -0.269873
Local:          +19.021707
--------------------------
Free energy:   -449.674439
Extrapolated:  -449.539503

Fermi level: -5.76372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.10671    0.21525
  0   316     -6.10612    0.21521
  0   317     -5.93586    0.18851
  0   318     -5.78606    0.12347

  1   315     -6.10779    0.43065
  1   316     -6.10577    0.43037
  1   317     -5.93093    0.37416
  1   318     -5.44914    0.01834



Forces in eV/Ang:
  0 O     0.00001    0.00216    1.42103
  1 Sn   -0.00000    0.00477   -2.47986
  2 Sn    0.00000    0.01014    1.39802
  3 O    -2.37921   -0.00051   -0.69543
  4 O     2.37920   -0.00051   -0.69543
  5 O    -0.00002   -0.00775    0.07055
  6 O     0.00006   -0.00291    0.40941
  7 Sn   -0.00034   -0.00628    0.62617
  8 Sn    0.00124    0.00513    0.23856
  9 O    -0.93093    0.07156    0.06954
 10 O     0.93109    0.07224    0.06993
 11 O    -0.00033   -0.01290   -0.21811
 12 O     0.00233   -0.00054    0.17513
 13 Sn   -0.01102    0.01991   -0.09815
 14 Sn    0.00584    0.00734   -0.94685
 15 O    -0.09711    0.05613    0.11078
 16 O     0.08394    0.06259    0.11041
 17 O    -0.06022   -0.01586   -0.08040
 18 O     0.00332    0.00305    1.04851
 19 Sn   -0.11479   -1.20042   -1.14447
 20 Ir    0.63205    0.05520   -0.36030
 21 O     0.41152    0.15824    0.27634
 22 O    -0.48291    0.06386    0.28096
 23 O     0.19411   -0.01183    0.60815
 24 O     0.00000    0.00042    1.38453
 25 Sn   -0.00000   -0.01627   -2.44204
 26 Sn   -0.00001   -0.00139    1.35465
 27 O    -2.40148   -0.02216   -0.71276
 28 O     2.40148   -0.02216   -0.71276
 29 O    -0.00004   -0.00085    0.02932
 30 O     0.00010   -0.00105    0.45630
 31 Sn   -0.00034   -0.01028    0.63400
 32 Sn    0.00030   -0.07207   -0.01419
 33 O    -0.99011   -0.08180    0.06944
 34 O     0.99027   -0.08247    0.06983
 35 O    -0.00044   -0.07958   -0.38608
 36 O     0.00016   -0.03743    0.11662
 37 Sn   -0.01093    0.00838   -0.08919
 38 Sn    0.00370    0.09263   -0.23893
 39 O    -0.09359   -0.05720    0.10455
 40 O     0.08045   -0.06368    0.10421
 41 O    -0.00166    0.01105    0.12581
 42 O     0.00193   -0.15229    0.31741
 43 Sn   -0.11240    1.22916   -1.17483
 44 Sn    0.03291    0.10477   -0.15166
 45 O     0.43516   -0.16970    0.27205
 46 O    -0.50702   -0.07603    0.27533
 47 O     0.01861   -0.39889    0.40281
 48 O     0.00000   -0.00252    1.42401
 49 Sn    0.00000    0.01146   -2.44482
 50 Sn   -0.00001   -0.00856    1.39375
 51 O    -2.40101    0.02276   -0.71197
 52 O     2.40102    0.02276   -0.71197
 53 O    -0.00004    0.00753    0.08006
 54 O     0.00011    0.00419    0.40615
 55 Sn   -0.00026    0.01836    0.65559
 56 Sn    0.00030    0.05053    0.02133
 57 O    -0.98491   -0.01213    0.09508
 58 O     0.98460   -0.01212    0.09509
 59 O    -0.00046    0.04614   -0.29681
 60 O     0.00017    0.02055    0.11114
 61 Sn   -0.00029    0.00109   -0.15927
 62 Sn    0.00370   -0.10473   -0.22705
 63 O    -0.03529    0.00290    0.06322
 64 O     0.03603    0.00289    0.06255
 65 O    -0.00167   -0.00854    0.12621
 66 O     0.00200    0.15190    0.29888
 67 Sn   -0.00605    0.00286   -0.59432
 68 Sn    0.03330   -0.09140   -0.14655
 69 O     0.13362   -0.00454    0.07046
 70 O    -0.13349   -0.00435    0.07354
 71 O     0.01870    0.37837    0.41364
 72 N    -0.14960   -0.04418   -0.02962
 73 N    -0.28605   -0.03895   -0.25801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.147683    1.601369   25.477069    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.214985    1.612434   24.407829    ( 0.0000,  0.0000,  0.0000)
  73 N      2.248541    1.605253   25.025719    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:31:33  -3.83   +inf  -449.542662    3      1      
iter:   2  23:37:14  -4.66  -3.89  -449.541723    3      1      
iter:   3  23:42:54  -5.15  -4.04  -449.542444    3      1      
iter:   4  23:48:32  -5.19  -4.35  -449.542921    3      1      
iter:   5  23:54:09  -5.62  -4.49  -449.542498    2      1      
iter:   6  23:59:46  -5.92  -4.66  -449.542281    2      1      
iter:   7  00:05:22  -6.01  -4.75  -449.542518    2      1      
iter:   8  00:10:59  -6.71  -4.97  -449.542532    2      1      
iter:   9  00:16:38  -7.00  -5.04  -449.542583    2      1      
iter:  10  00:22:14  -7.37  -5.15  -449.542566    2      1      
iter:  11  00:27:46  -7.75  -5.35  -449.542577    2      1      

Converged after 11 iterations.

Dipole moment: (-59.183502, -43.586627, 0.824031) |e|*Ang

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

Kinetic:       +779.304398
Potential:     -738.086638
External:        +0.000000
XC:            -509.648077
Entropy (-ST):   -0.269220
Local:          +19.022350
--------------------------
Free energy:   -449.677187
Extrapolated:  -449.542577

Fermi level: -5.76513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.10824    0.21526
  0   316     -6.10765    0.21522
  0   317     -5.93786    0.18868
  0   318     -5.78749    0.12348

  1   315     -6.10907    0.43063
  1   316     -6.10730    0.43039
  1   317     -5.93298    0.37454
  1   318     -5.45063    0.01835



Forces in eV/Ang:
  0 O     0.00000    0.00217    1.42090
  1 Sn   -0.00000    0.00478   -2.47958
  2 Sn   -0.00000    0.01014    1.39883
  3 O    -2.37877   -0.00051   -0.69508
  4 O     2.37876   -0.00051   -0.69507
  5 O    -0.00002   -0.00775    0.07040
  6 O     0.00006   -0.00291    0.40912
  7 Sn   -0.00034   -0.00622    0.62675
  8 Sn    0.00123    0.00512    0.23993
  9 O    -0.93085    0.07143    0.06939
 10 O     0.93101    0.07210    0.06978
 11 O    -0.00033   -0.01292   -0.21848
 12 O     0.00228   -0.00061    0.17344
 13 Sn   -0.01093    0.02283   -0.09674
 14 Sn    0.00579    0.00746   -0.94692
 15 O    -0.09754    0.05596    0.11069
 16 O     0.08460    0.06241    0.11037
 17 O    -0.05809   -0.01469   -0.08642
 18 O     0.00334    0.00303    1.05058
 19 Sn   -0.11587   -1.20208   -1.14652
 20 Ir    0.63133    0.05168   -0.36504
 21 O     0.41244    0.15654    0.27590
 22 O    -0.48443    0.06349    0.27847
 23 O     0.20407   -0.00964    0.59852
 24 O     0.00000    0.00041    1.38441
 25 Sn   -0.00000   -0.01628   -2.44175
 26 Sn   -0.00001   -0.00140    1.35544
 27 O    -2.40105   -0.02215   -0.71240
 28 O     2.40104   -0.02216   -0.71240
 29 O    -0.00004   -0.00083    0.02918
 30 O     0.00010   -0.00101    0.45603
 31 Sn   -0.00034   -0.01032    0.63460
 32 Sn    0.00030   -0.07223   -0.01360
 33 O    -0.99004   -0.08168    0.06929
 34 O     0.99020   -0.08234    0.06967
 35 O    -0.00044   -0.07948   -0.38643
 36 O     0.00017   -0.03730    0.11641
 37 Sn   -0.01081    0.00535   -0.08754
 38 Sn    0.00364    0.09219   -0.23895
 39 O    -0.09408   -0.05703    0.10443
 40 O     0.08121   -0.06348    0.10414
 41 O    -0.00170    0.01142    0.12601
 42 O     0.00195   -0.15233    0.31767
 43 Sn   -0.11327    1.23087   -1.17648
 44 Sn    0.03329    0.10439   -0.15206
 45 O     0.43640   -0.16771    0.27189
 46 O    -0.50864   -0.07525    0.27298
 47 O     0.01869   -0.39923    0.40267
 48 O     0.00000   -0.00252    1.42388
 49 Sn    0.00000    0.01147   -2.44455
 50 Sn   -0.00001   -0.00855    1.39455
 51 O    -2.40057    0.02276   -0.71160
 52 O     2.40058    0.02276   -0.71161
 53 O    -0.00004    0.00751    0.07993
 54 O     0.00010    0.00416    0.40589
 55 Sn   -0.00025    0.01834    0.65609
 56 Sn    0.00030    0.05069    0.02190
 57 O    -0.98494   -0.01212    0.09499
 58 O     0.98463   -0.01212    0.09500
 59 O    -0.00045    0.04606   -0.29714
 60 O     0.00017    0.02045    0.11096
 61 Sn   -0.00027    0.00103   -0.15903
 62 Sn    0.00364   -0.10442   -0.22711
 63 O    -0.03537    0.00293    0.06320
 64 O     0.03607    0.00292    0.06256
 65 O    -0.00172   -0.00878    0.12645
 66 O     0.00201    0.15196    0.29919
 67 Sn   -0.00614    0.00269   -0.59466
 68 Sn    0.03376   -0.09138   -0.14707
 69 O     0.13354   -0.00450    0.07049
 70 O    -0.13334   -0.00429    0.07360
 71 O     0.01887    0.37888    0.41366
 72 N    -0.10386   -0.04301   -0.03242
 73 N    -0.31237   -0.03805   -0.23722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.145381    1.601139   25.478131    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.212176    1.611829   24.404354    ( 0.0000,  0.0000,  0.0000)
  73 N      2.242668    1.603708   25.020429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:00:54  -3.66   +inf  -449.544902    3      1      
iter:   2  01:06:31  -4.45  -3.89  -449.546695    3      1      
iter:   3  01:12:08  -4.94  -4.08  -449.546444    3      1      
iter:   4  01:17:45  -5.22  -4.28  -449.546821    3      1      
iter:   5  01:23:23  -5.36  -4.38  -449.546213    3      1      
iter:   6  01:29:00  -5.64  -4.52  -449.546174    3      1      
iter:   7  01:34:30  -6.03  -4.56  -449.546575    2      1      
iter:   8  01:40:08  -6.62  -4.81  -449.546492    2      1      
iter:   9  01:45:45  -6.74  -4.88  -449.546363    2      1      
iter:  10  01:51:20  -7.06  -5.09  -449.546364    2      1      
iter:  11  01:56:55  -7.40  -5.15  -449.546503    2      1      

Converged after 11 iterations.

Dipole moment: (-59.188999, -43.589148, 0.825408) |e|*Ang

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

Kinetic:       +779.238478
Potential:     -738.032430
External:        +0.000000
XC:            -509.641244
Entropy (-ST):   -0.268769
Local:          +19.023078
--------------------------
Free energy:   -449.680887
Extrapolated:  -449.546503

Fermi level: -5.76391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.10697    0.21526
  0   316     -6.10639    0.21522
  0   317     -5.93680    0.18873
  0   318     -5.78620    0.12345

  1   315     -6.10778    0.43062
  1   316     -6.10603    0.43038
  1   317     -5.93214    0.37476
  1   318     -5.44934    0.01834



Forces in eV/Ang:
  0 O     0.00001    0.00217    1.42093
  1 Sn   -0.00000    0.00478   -2.47895
  2 Sn   -0.00000    0.01014    1.39969
  3 O    -2.37863   -0.00052   -0.69483
  4 O     2.37862   -0.00051   -0.69482
  5 O    -0.00002   -0.00775    0.07022
  6 O     0.00006   -0.00291    0.40875
  7 Sn   -0.00033   -0.00615    0.62723
  8 Sn    0.00118    0.00511    0.24122
  9 O    -0.93084    0.07134    0.06919
 10 O     0.93099    0.07199    0.06958
 11 O    -0.00031   -0.01293   -0.21893
 12 O     0.00225   -0.00068    0.17191
 13 Sn   -0.01042    0.02572   -0.09516
 14 Sn    0.00550    0.00755   -0.94588
 15 O    -0.09766    0.05565    0.11069
 16 O     0.08511    0.06201    0.11045
 17 O    -0.05647   -0.01356   -0.09331
 18 O     0.00320    0.00295    1.05269
 19 Sn   -0.11902   -1.20105   -1.15099
 20 Ir    0.62522    0.04795   -0.37154
 21 O     0.41378    0.15483    0.27391
 22 O    -0.48559    0.06412    0.27455
 23 O     0.14742   -0.00808    0.60404
 24 O     0.00000    0.00042    1.38446
 25 Sn   -0.00000   -0.01629   -2.44112
 26 Sn   -0.00001   -0.00140    1.35626
 27 O    -2.40090   -0.02215   -0.71216
 28 O     2.40089   -0.02215   -0.71215
 29 O    -0.00004   -0.00080    0.02906
 30 O     0.00010   -0.00098    0.45570
 31 Sn   -0.00032   -0.01038    0.63509
 32 Sn    0.00029   -0.07234   -0.01316
 33 O    -0.99003   -0.08159    0.06909
 34 O     0.99018   -0.08224    0.06947
 35 O    -0.00043   -0.07939   -0.38672
 36 O     0.00016   -0.03707    0.11626
 37 Sn   -0.01026    0.00240   -0.08582
 38 Sn    0.00349    0.09150   -0.23921
 39 O    -0.09428   -0.05670    0.10440
 40 O     0.08184   -0.06304    0.10417
 41 O    -0.00178    0.01168    0.12642
 42 O     0.00201   -0.15223    0.31817
 43 Sn   -0.11609    1.22996   -1.18042
 44 Sn    0.03413    0.10405   -0.15395
 45 O     0.43795   -0.16572    0.27033
 46 O    -0.50982   -0.07558    0.26953
 47 O     0.01886   -0.39923    0.40265
 48 O     0.00000   -0.00252    1.42393
 49 Sn    0.00000    0.01147   -2.44392
 50 Sn   -0.00001   -0.00856    1.39537
 51 O    -2.40042    0.02276   -0.71135
 52 O     2.40043    0.02276   -0.71136
 53 O    -0.00004    0.00748    0.07980
 54 O     0.00010    0.00412    0.40556
 55 Sn   -0.00024    0.01833    0.65659
 56 Sn    0.00029    0.05081    0.02232
 57 O    -0.98499   -0.01212    0.09489
 58 O     0.98470   -0.01211    0.09490
 59 O    -0.00044    0.04598   -0.29739
 60 O     0.00017    0.02024    0.11085
 61 Sn   -0.00029    0.00097   -0.15894
 62 Sn    0.00350   -0.10383   -0.22740
 63 O    -0.03542    0.00295    0.06324
 64 O     0.03609    0.00295    0.06263
 65 O    -0.00181   -0.00890    0.12690
 66 O     0.00206    0.15190    0.29973
 67 Sn   -0.00635    0.00257   -0.59582
 68 Sn    0.03467   -0.09139   -0.14920
 69 O     0.13368   -0.00445    0.07014
 70 O    -0.13344   -0.00422    0.07328
 71 O     0.01908    0.37904    0.41369
 72 N    -0.23990   -0.03886    0.03698
 73 N    -0.11696   -0.02497   -0.31745

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.142205    1.600897   25.480072    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.207183    1.611178   24.401554    ( 0.0000,  0.0000,  0.0000)
  73 N      2.238125    1.602182   25.013113    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:29:49  -3.49   +inf  -449.552801    3      1      
iter:   2  02:35:30  -4.28  -3.68  -449.550947    3      1      
iter:   3  02:41:13  -4.57  -3.79  -449.551980    3      1      
iter:   4  02:46:51  -4.66  -3.99  -449.551563    3      1      
iter:   5  02:52:30  -5.30  -4.25  -449.550544    3      1      
iter:   6  02:58:06  -5.25  -4.39  -449.550344    2      1      
iter:   7  03:03:42  -5.70  -4.46  -449.550762    2      1      
iter:   8  03:09:21  -6.12  -4.62  -449.550811    2      1      
iter:   9  03:14:57  -6.45  -4.68  -449.550670    2      1      
iter:  10  03:20:34  -6.56  -4.90  -449.550734    2      1      
iter:  11  03:26:09  -7.04  -5.02  -449.550787    2      1      
iter:  12  03:31:39  -7.52  -5.16  -449.550761    2      1      

Converged after 12 iterations.

Dipole moment: (-59.189569, -43.590744, 0.823431) |e|*Ang

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

Kinetic:       +779.444480
Potential:     -738.199456
External:        +0.000000
XC:            -509.684779
Entropy (-ST):   -0.267944
Local:          +19.022967
--------------------------
Free energy:   -449.684733
Extrapolated:  -449.550761

Fermi level: -5.76577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.10871    0.21525
  0   316     -6.10812    0.21521
  0   317     -5.93943    0.18895
  0   318     -5.78799    0.12341

  1   315     -6.10976    0.43063
  1   316     -6.10777    0.43037
  1   317     -5.93501    0.37535
  1   318     -5.45104    0.01831



Forces in eV/Ang:
  0 O     0.00000    0.00217    1.42067
  1 Sn    0.00000    0.00479   -2.47935
  2 Sn   -0.00000    0.01014    1.39900
  3 O    -2.37871   -0.00052   -0.69511
  4 O     2.37871   -0.00052   -0.69511
  5 O    -0.00002   -0.00776    0.07015
  6 O     0.00005   -0.00291    0.40880
  7 Sn   -0.00032   -0.00608    0.62725
  8 Sn    0.00115    0.00510    0.24183
  9 O    -0.93073    0.07124    0.06914
 10 O     0.93088    0.07186    0.06950
 11 O    -0.00029   -0.01295   -0.21888
 12 O     0.00203   -0.00073    0.17068
 13 Sn   -0.01027    0.02848   -0.09416
 14 Sn    0.00544    0.00764   -0.94686
 15 O    -0.09772    0.05543    0.11046
 16 O     0.08588    0.06151    0.11005
 17 O    -0.05126   -0.01245   -0.09999
 18 O     0.00348    0.00295    1.05025
 19 Sn   -0.12103   -1.20559   -1.15259
 20 Ir    0.62527    0.04475   -0.37842
 21 O     0.41407    0.15215    0.27597
 22 O    -0.48633    0.06537    0.27426
 23 O     0.32690   -0.00301    0.51228
 24 O     0.00000    0.00042    1.38419
 25 Sn    0.00000   -0.01630   -2.44152
 26 Sn   -0.00001   -0.00141    1.35559
 27 O    -2.40099   -0.02214   -0.71244
 28 O     2.40098   -0.02215   -0.71244
 29 O    -0.00004   -0.00078    0.02897
 30 O     0.00009   -0.00095    0.45579
 31 Sn   -0.00032   -0.01044    0.63513
 32 Sn    0.00028   -0.07253   -0.01305
 33 O    -0.98993   -0.08150    0.06904
 34 O     0.99007   -0.08212    0.06940
 35 O    -0.00040   -0.07930   -0.38676
 36 O     0.00017   -0.03700    0.11626
 37 Sn   -0.01008   -0.00044   -0.08464
 38 Sn    0.00335    0.09123   -0.23935
 39 O    -0.09440   -0.05648    0.10414
 40 O     0.08272   -0.06253    0.10374
 41 O    -0.00194    0.01209    0.12652
 42 O     0.00213   -0.15230    0.31848
 43 Sn   -0.11781    1.23436   -1.18144
 44 Sn    0.03518    0.10463   -0.15190
 45 O     0.43846   -0.16282    0.27276
 46 O    -0.51056   -0.07659    0.26991
 47 O     0.01904   -0.39923    0.40370
 48 O     0.00000   -0.00253    1.42367
 49 Sn    0.00000    0.01147   -2.44437
 50 Sn   -0.00001   -0.00854    1.39468
 51 O    -2.40052    0.02276   -0.71163
 52 O     2.40053    0.02276   -0.71164
 53 O    -0.00004    0.00747    0.07971
 54 O     0.00010    0.00410    0.40566
 55 Sn   -0.00024    0.01832    0.65643
 56 Sn    0.00028    0.05099    0.02241
 57 O    -0.98495   -0.01211    0.09485
 58 O     0.98467   -0.01211    0.09486
 59 O    -0.00041    0.04592   -0.29741
 60 O     0.00017    0.02018    0.11088
 61 Sn   -0.00029    0.00092   -0.15914
 62 Sn    0.00336   -0.10367   -0.22756
 63 O    -0.03551    0.00298    0.06322
 64 O     0.03610    0.00298    0.06264
 65 O    -0.00197   -0.00917    0.12706
 66 O     0.00217    0.15200    0.30009
 67 Sn   -0.00645    0.00243   -0.59508
 68 Sn    0.03581   -0.09235   -0.14746
 69 O     0.13347   -0.00442    0.07098
 70 O    -0.13323   -0.00419    0.07422
 71 O     0.01931    0.37911    0.41486
 72 N     0.01485   -0.03459   -0.16750
 73 N    -0.49727   -0.00820    0.00517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.140421    1.600680   25.480933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.204619    1.610447   24.396036    ( 0.0000,  0.0000,  0.0000)
  73 N      2.228202    1.600748   25.008786    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:50:21  -3.35   +inf  -449.555127    3      1      
iter:   2  03:56:01  -4.10  -3.45  -449.557334    3      1      
iter:   3  04:01:38  -4.52  -3.60  -449.555097    3      1      
iter:   4  04:07:16  -4.43  -3.83  -449.554025    3      1      
iter:   5  04:12:53  -4.97  -4.03  -449.553697    2      1      
iter:   6  04:18:32  -5.17  -4.13  -449.553098    3      1      
iter:   7  04:24:08  -5.22  -4.20  -449.553750    3      1      
iter:   8  04:29:46  -5.62  -4.44  -449.553524    2      1      
iter:   9  04:35:18  -6.08  -4.60  -449.553176    3      1      
iter:  10  04:40:54  -6.40  -4.76  -449.553236    2      1      
iter:  11  04:46:31  -7.05  -4.95  -449.553304    2      1      
iter:  12  04:52:07  -7.42  -5.10  -449.553272    2      1      

Converged after 12 iterations.

Dipole moment: (-59.202160, -43.593489, 0.828293) |e|*Ang

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

Kinetic:       +779.149958
Potential:     -737.955991
External:        +0.000000
XC:            -509.640713
Entropy (-ST):   -0.268087
Local:          +19.027518
--------------------------
Free energy:   -449.687315
Extrapolated:  -449.553272

Fermi level: -5.76202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.10469    0.21523
  0   316     -6.10411    0.21519
  0   317     -5.93494    0.18874
  0   318     -5.78375    0.12314

  1   315     -6.10637    0.43068
  1   316     -6.10376    0.43033
  1   317     -5.93077    0.37507
  1   318     -5.44677    0.01822



Forces in eV/Ang:
  0 O     0.00001    0.00217    1.42082
  1 Sn   -0.00000    0.00480   -2.47853
  2 Sn   -0.00000    0.01014    1.39961
  3 O    -2.37916   -0.00053   -0.69565
  4 O     2.37915   -0.00052   -0.69565
  5 O    -0.00002   -0.00775    0.06946
  6 O     0.00005   -0.00290    0.40803
  7 Sn   -0.00031   -0.00598    0.62770
  8 Sn    0.00109    0.00509    0.24364
  9 O    -0.93066    0.07104    0.06865
 10 O     0.93080    0.07163    0.06901
 11 O    -0.00028   -0.01296   -0.21957
 12 O     0.00204   -0.00080    0.16789
 13 Sn   -0.00944    0.03279   -0.09194
 14 Sn    0.00493    0.00774   -0.94627
 15 O    -0.09783    0.05461    0.11024
 16 O     0.08644    0.06059    0.10999
 17 O    -0.04858   -0.01131   -0.11036
 18 O     0.00291    0.00294    1.04555
 19 Sn   -0.12582   -1.20620   -1.16249
 20 Ir    0.60321    0.04069   -0.38410
 21 O     0.41423    0.15119    0.27130
 22 O    -0.48626    0.06537    0.26552
 23 O    -0.04183    0.00024    0.66756
 24 O     0.00000    0.00042    1.38435
 25 Sn   -0.00000   -0.01630   -2.44071
 26 Sn   -0.00001   -0.00141    1.35613
 27 O    -2.40144   -0.02214   -0.71299
 28 O     2.40143   -0.02215   -0.71298
 29 O    -0.00003   -0.00075    0.02835
 30 O     0.00009   -0.00090    0.45505
 31 Sn   -0.00031   -0.01054    0.63559
 32 Sn    0.00027   -0.07271   -0.01262
 33 O    -0.98986   -0.08131    0.06856
 34 O     0.99000   -0.08190    0.06891
 35 O    -0.00040   -0.07912   -0.38719
 36 O     0.00016   -0.03664    0.11604
 37 Sn   -0.00921   -0.00484   -0.08225
 38 Sn    0.00317    0.09018   -0.23968
 39 O    -0.09458   -0.05563    0.10391
 40 O     0.08338   -0.06155    0.10365
 41 O    -0.00200    0.01267    0.12701
 42 O     0.00212   -0.15211    0.31962
 43 Sn   -0.12226    1.23487   -1.19055
 44 Sn    0.03587    0.10330   -0.15477
 45 O     0.43880   -0.16155    0.26863
 46 O    -0.51039   -0.07652    0.26208
 47 O     0.01949   -0.39799    0.40478
 48 O     0.00000   -0.00253    1.42384
 49 Sn    0.00000    0.01146   -2.44355
 50 Sn   -0.00001   -0.00855    1.39524
 51 O    -2.40096    0.02276   -0.71217
 52 O     2.40097    0.02276   -0.71217
 53 O    -0.00003    0.00743    0.07909
 54 O     0.00009    0.00404    0.40493
 55 Sn   -0.00022    0.01831    0.65693
 56 Sn    0.00027    0.05117    0.02282
 57 O    -0.98504   -0.01211    0.09456
 58 O     0.98477   -0.01211    0.09457
 59 O    -0.00041    0.04575   -0.29781
 60 O     0.00016    0.01984    0.11070
 61 Sn   -0.00029    0.00087   -0.15913
 62 Sn    0.00318   -0.10273   -0.22793
 63 O    -0.03568    0.00300    0.06333
 64 O     0.03624    0.00300    0.06276
 65 O    -0.00203   -0.00962    0.12755
 66 O     0.00214    0.15184    0.30126
 67 Sn   -0.00672    0.00230   -0.59774
 68 Sn    0.03655   -0.09132   -0.15061
 69 O     0.13401   -0.00440    0.07024
 70 O    -0.13365   -0.00416    0.07352
 71 O     0.01980    0.37788    0.41604
 72 N    -0.57834   -0.03383    0.22541
 73 N     0.41646    0.01687   -0.52480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.136273    1.600488   25.483569    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.197728    1.609592   24.392398    ( 0.0000,  0.0000,  0.0000)
  73 N      2.222867    1.599487   25.000747    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:11:00  -3.33   +inf  -449.565318    3      1      
iter:   2  05:16:37  -4.13  -3.53  -449.561086    3      1      
iter:   3  05:22:14  -4.45  -3.67  -449.561966    3      1      
iter:   4  05:27:51  -4.47  -3.88  -449.560875    3      1      
iter:   5  05:33:26  -5.17  -4.16  -449.559809    3      1      
iter:   6  05:39:00  -5.07  -4.31  -449.559122    2      1      
iter:   7  05:44:40  -5.56  -4.33  -449.559929    2      1      
iter:   8  05:50:20  -5.70  -4.54  -449.560037    2      1      
iter:   9  05:56:01  -6.20  -4.74  -449.559926    2      1      
iter:  10  06:01:40  -6.83  -4.89  -449.559919    2      1      
iter:  11  06:07:14  -7.02  -4.95  -449.559922    2      1      
iter:  12  06:12:48  -7.13  -5.19  -449.559857    2      1      
iter:  13  06:18:22  -7.83  -5.20  -449.559866    2      1      

Converged after 13 iterations.

Dipole moment: (-59.201718, -43.593556, 0.823888) |e|*Ang

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

Kinetic:       +779.398699
Potential:     -738.156143
External:        +0.000000
XC:            -509.695250
Entropy (-ST):   -0.267014
Local:          +19.026336
--------------------------
Free energy:   -449.693373
Extrapolated:  -449.559866

Fermi level: -5.76558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.10807    0.21522
  0   316     -6.10748    0.21518
  0   317     -5.93983    0.18911
  0   318     -5.78745    0.12322

  1   315     -6.10972    0.43066
  1   316     -6.10712    0.43030
  1   317     -5.93588    0.37597
  1   318     -5.45052    0.01825



Forces in eV/Ang:
  0 O     0.00000    0.00217    1.42008
  1 Sn    0.00000    0.00481   -2.47855
  2 Sn   -0.00000    0.01014    1.40010
  3 O    -2.37849   -0.00053   -0.69469
  4 O     2.37848   -0.00053   -0.69469
  5 O    -0.00002   -0.00776    0.06991
  6 O     0.00005   -0.00291    0.40814
  7 Sn   -0.00030   -0.00591    0.62837
  8 Sn    0.00107    0.00508    0.24519
  9 O    -0.93052    0.07092    0.06872
 10 O     0.93066    0.07148    0.06905
 11 O    -0.00026   -0.01297   -0.21966
 12 O     0.00182   -0.00085    0.16623
 13 Sn   -0.00935    0.03628   -0.09030
 14 Sn    0.00496    0.00780   -0.94670
 15 O    -0.09818    0.05453    0.11021
 16 O     0.08751    0.06024    0.10984
 17 O    -0.04333   -0.01039   -0.11823
 18 O     0.00336    0.00293    1.04862
 19 Sn   -0.12651   -1.20980   -1.16264
 20 Ir    0.60552    0.03764   -0.38813
 21 O     0.41536    0.14805    0.27385
 22 O    -0.48825    0.06685    0.26474
 23 O     0.21266    0.00973    0.53657
 24 O     0.00000    0.00042    1.38361
 25 Sn    0.00000   -0.01632   -2.44072
 26 Sn   -0.00000   -0.00143    1.35664
 27 O    -2.40077   -0.02213   -0.71202
 28 O     2.40076   -0.02214   -0.71202
 29 O    -0.00003   -0.00071    0.02880
 30 O     0.00009   -0.00086    0.45522
 31 Sn   -0.00030   -0.01060    0.63627
 32 Sn    0.00026   -0.07295   -0.01183
 33 O    -0.98973   -0.08120    0.06863
 34 O     0.98986   -0.08176    0.06895
 35 O    -0.00036   -0.07904   -0.38740
 36 O     0.00017   -0.03651    0.11595
 37 Sn   -0.00911   -0.00840   -0.08048
 38 Sn    0.00300    0.08971   -0.23963
 39 O    -0.09499   -0.05556    0.10385
 40 O     0.08453   -0.06120    0.10346
 41 O    -0.00217    0.01304    0.12727
 42 O     0.00225   -0.15226    0.31986
 43 Sn   -0.12286    1.23852   -1.19055
 44 Sn    0.03698    0.10406   -0.15378
 45 O     0.44004   -0.15827    0.27141
 46 O    -0.51222   -0.07808    0.26205
 47 O     0.01955   -0.39869    0.40477
 48 O     0.00000   -0.00253    1.42309
 49 Sn    0.00000    0.01147   -2.44362
 50 Sn   -0.00000   -0.00853    1.39573
 51 O    -2.40030    0.02276   -0.71121
 52 O     2.40030    0.02276   -0.71121
 53 O    -0.00003    0.00740    0.07954
 54 O     0.00009    0.00400    0.40510
 55 Sn   -0.00022    0.01830    0.65732
 56 Sn    0.00026    0.05142    0.02360
 57 O    -0.98498   -0.01211    0.09462
 58 O     0.98473   -0.01210    0.09462
 59 O    -0.00038    0.04568   -0.29801
 60 O     0.00017    0.01972    0.11062
 61 Sn   -0.00027    0.00083   -0.15907
 62 Sn    0.00303   -0.10234   -0.22789
 63 O    -0.03576    0.00302    0.06332
 64 O     0.03623    0.00302    0.06281
 65 O    -0.00220   -0.00990    0.12782
 66 O     0.00226    0.15201    0.30152
 67 Sn   -0.00687    0.00219   -0.59701
 68 Sn    0.03767   -0.09223   -0.14963
 69 O     0.13377   -0.00436    0.07093
 70 O    -0.13338   -0.00411    0.07429
 71 O     0.01990    0.37872    0.41611
 72 N    -0.26722   -0.03157   -0.03010
 73 N    -0.11994    0.01523   -0.17452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.133090    1.600412   25.485671    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.191335    1.608639   24.387118    ( 0.0000,  0.0000,  0.0000)
  73 N      2.213914    1.598233   24.993700    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:31:50  -3.32   +inf  -449.563861    3      1      
iter:   2  06:37:28  -4.15  -3.85  -449.563439    3      1      
iter:   3  06:43:05  -4.66  -3.97  -449.564318    3      1      
iter:   4  06:48:35  -4.89  -4.19  -449.564725    3      1      
iter:   5  06:54:11  -5.14  -4.28  -449.564007    2      1      
iter:   6  06:59:49  -5.36  -4.45  -449.563822    3      1      
iter:   7  07:05:28  -5.66  -4.54  -449.564258    2      1      
iter:   8  07:11:08  -6.31  -4.82  -449.564173    2      1      
iter:   9  07:16:49  -6.71  -4.90  -449.564156    2      1      
iter:  10  07:22:24  -6.83  -5.03  -449.564047    2      1      
iter:  11  07:27:57  -7.24  -5.14  -449.564196    2      1      
iter:  12  07:33:31  -7.59  -5.39  -449.564206    2      1      

Converged after 12 iterations.

Dipole moment: (-59.208109, -43.595039, 0.823859) |e|*Ang

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

Kinetic:       +779.477357
Potential:     -738.215233
External:        +0.000000
XC:            -509.723586
Entropy (-ST):   -0.266297
Local:          +19.030405
--------------------------
Free energy:   -449.697354
Extrapolated:  -449.564206

Fermi level: -5.76558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.10829    0.21523
  0   316     -6.10771    0.21519
  0   317     -5.94032    0.18925
  0   318     -5.78718    0.12306

  1   315     -6.10971    0.43065
  1   316     -6.10736    0.43034
  1   317     -5.93662    0.37639
  1   318     -5.45015    0.01819



Forces in eV/Ang:
  0 O     0.00000    0.00216    1.42061
  1 Sn    0.00000    0.00482   -2.47790
  2 Sn   -0.00000    0.01014    1.40075
  3 O    -2.37887   -0.00054   -0.69546
  4 O     2.37886   -0.00053   -0.69546
  5 O    -0.00002   -0.00775    0.06895
  6 O     0.00005   -0.00291    0.40748
  7 Sn   -0.00028   -0.00584    0.62865
  8 Sn    0.00099    0.00507    0.24672
  9 O    -0.93046    0.07075    0.06836
 10 O     0.93059    0.07128    0.06868
 11 O    -0.00025   -0.01298   -0.22000
 12 O     0.00167   -0.00091    0.16375
 13 Sn   -0.00882    0.04081   -0.08814
 14 Sn    0.00469    0.00789   -0.94667
 15 O    -0.09852    0.05407    0.11005
 16 O     0.08857    0.05952    0.10968
 17 O    -0.03851   -0.00933   -0.12922
 18 O     0.00340    0.00291    1.05031
 19 Sn   -0.12854   -1.20905   -1.16633
 20 Ir    0.58936    0.03354   -0.38914
 21 O     0.41684    0.14580    0.27291
 22 O    -0.49051    0.06790    0.26015
 23 O     0.11597    0.01255    0.56139
 24 O     0.00000    0.00041    1.38415
 25 Sn    0.00000   -0.01633   -2.44008
 26 Sn   -0.00000   -0.00142    1.35725
 27 O    -2.40114   -0.02213   -0.71279
 28 O     2.40114   -0.02214   -0.71279
 29 O    -0.00003   -0.00067    0.02790
 30 O     0.00008   -0.00081    0.45461
 31 Sn   -0.00028   -0.01067    0.63657
 32 Sn    0.00024   -0.07312   -0.01170
 33 O    -0.98968   -0.08104    0.06827
 34 O     0.98980   -0.08157    0.06858
 35 O    -0.00035   -0.07890   -0.38761
 36 O     0.00016   -0.03627    0.11586
 37 Sn   -0.00855   -0.01301   -0.07818
 38 Sn    0.00282    0.08882   -0.24004
 39 O    -0.09540   -0.05507    0.10369
 40 O     0.08570   -0.06045    0.10328
 41 O    -0.00225    0.01366    0.12767
 42 O     0.00233   -0.15218    0.32059
 43 Sn   -0.12477    1.23790   -1.19415
 44 Sn    0.03801    0.10395   -0.15490
 45 O     0.44167   -0.15579    0.27071
 46 O    -0.51426   -0.07931    0.25834
 47 O     0.01996   -0.39899    0.40494
 48 O     0.00000   -0.00252    1.42363
 49 Sn    0.00000    0.01147   -2.44298
 50 Sn   -0.00000   -0.00853    1.39635
 51 O    -2.40067    0.02276   -0.71196
 52 O     2.40068    0.02276   -0.71197
 53 O    -0.00003    0.00735    0.07864
 54 O     0.00008    0.00395    0.40449
 55 Sn   -0.00019    0.01829    0.65769
 56 Sn    0.00024    0.05159    0.02372
 57 O    -0.98506   -0.01210    0.09443
 58 O     0.98482   -0.01210    0.09443
 59 O    -0.00037    0.04556   -0.29819
 60 O     0.00016    0.01950    0.11057
 61 Sn   -0.00031    0.00080   -0.15889
 62 Sn    0.00285   -0.10155   -0.22833
 63 O    -0.03585    0.00304    0.06339
 64 O     0.03627    0.00304    0.06290
 65 O    -0.00228   -0.01042    0.12823
 66 O     0.00232    0.15193    0.30228
 67 Sn   -0.00679    0.00209   -0.59851
 68 Sn    0.03866   -0.09217   -0.15058
 69 O     0.13379   -0.00428    0.07053
 70 O    -0.13351   -0.00403    0.07406
 71 O     0.02038    0.37923    0.41635
 72 N    -0.37746   -0.02257    0.05246
 73 N     0.11359    0.03309   -0.19038

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.128572    1.600403   25.488663    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.182770    1.607679   24.382449    ( 0.0000,  0.0000,  0.0000)
  73 N      2.206957    1.597237   24.986171    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:56:51  -3.27   +inf  -449.572335    3      1      
iter:   2  08:02:28  -4.09  -3.55  -449.568953    3      1      
iter:   3  08:08:05  -4.45  -3.68  -449.570163    3      1      
iter:   4  08:13:42  -4.48  -3.90  -449.569620    3      1      
iter:   5  08:19:15  -5.12  -4.14  -449.568367    3      1      
iter:   6  08:24:52  -5.10  -4.33  -449.567737    2      1      
iter:   7  08:30:31  -5.52  -4.34  -449.568431    2      1      
iter:   8  08:36:11  -5.97  -4.57  -449.568514    2      1      
iter:   9  08:41:51  -6.37  -4.62  -449.568360    2      1      
iter:  10  08:47:29  -6.48  -4.80  -449.568421    2      1      
iter:  11  08:53:03  -6.83  -4.93  -449.568509    2      1      
iter:  12  08:58:36  -7.35  -5.06  -449.568482    2      1      
iter:  13  09:04:11  -7.44  -5.23  -449.568400    2      1      

Converged after 13 iterations.

Dipole moment: (-59.209312, -43.594205, 0.818693) |e|*Ang

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

Kinetic:       +779.727872
Potential:     -738.412455
External:        +0.000000
XC:            -509.783600
Entropy (-ST):   -0.265398
Local:          +19.032482
--------------------------
Free energy:   -449.701099
Extrapolated:  -449.568400

Fermi level: -5.77013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.11242    0.21520
  0   316     -6.11184    0.21516
  0   317     -5.94624    0.18963
  0   318     -5.79147    0.12292

  1   315     -6.11416    0.43064
  1   316     -6.11148    0.43028
  1   317     -5.94273    0.37729
  1   318     -5.45444    0.01814



Forces in eV/Ang:
  0 O     0.00000    0.00218    1.41997
  1 Sn    0.00000    0.00483   -2.47792
  2 Sn   -0.00000    0.01014    1.40063
  3 O    -2.37870   -0.00054   -0.69525
  4 O     2.37869   -0.00054   -0.69525
  5 O    -0.00001   -0.00776    0.06892
  6 O     0.00004   -0.00291    0.40725
  7 Sn   -0.00028   -0.00575    0.62921
  8 Sn    0.00096    0.00506    0.24832
  9 O    -0.93033    0.07059    0.06819
 10 O     0.93046    0.07109    0.06849
 11 O    -0.00023   -0.01299   -0.22037
 12 O     0.00153   -0.00095    0.16165
 13 Sn   -0.00849    0.04495   -0.08595
 14 Sn    0.00450    0.00794   -0.94770
 15 O    -0.09894    0.05387    0.10992
 16 O     0.08965    0.05913    0.10953
 17 O    -0.03379   -0.00842   -0.13670
 18 O     0.00332    0.00292    1.05024
 19 Sn   -0.13203   -1.21648   -1.17126
 20 Ir    0.58714    0.03077   -0.39854
 21 O     0.41822    0.14345    0.27376
 22 O    -0.49221    0.06631    0.25352
 23 O     0.27190    0.00787    0.47474
 24 O    -0.00000    0.00041    1.38352
 25 Sn    0.00000   -0.01634   -2.44010
 26 Sn   -0.00000   -0.00144    1.35712
 27 O    -2.40097   -0.02212   -0.71258
 28 O     2.40096   -0.02213   -0.71258
 29 O    -0.00003   -0.00064    0.02789
 30 O     0.00008   -0.00076    0.45442
 31 Sn   -0.00028   -0.01075    0.63714
 32 Sn    0.00023   -0.07339   -0.01102
 33 O    -0.98955   -0.08089    0.06810
 34 O     0.98967   -0.08138    0.06839
 35 O    -0.00033   -0.07878   -0.38798
 36 O     0.00016   -0.03609    0.11571
 37 Sn   -0.00821   -0.01722   -0.07590
 38 Sn    0.00266    0.08837   -0.24002
 39 O    -0.09588   -0.05486    0.10353
 40 O     0.08685   -0.06004    0.10310
 41 O    -0.00239    0.01402    0.12797
 42 O     0.00241   -0.15240    0.32087
 43 Sn   -0.12802    1.24512   -1.19828
 44 Sn    0.03885    0.10440   -0.15443
 45 O     0.44293   -0.15335    0.27214
 46 O    -0.51548   -0.07816    0.25344
 47 O     0.01996   -0.39905    0.40507
 48 O    -0.00000   -0.00254    1.42299
 49 Sn    0.00000    0.01147   -2.44305
 50 Sn   -0.00000   -0.00852    1.39621
 51 O    -2.40050    0.02276   -0.71175
 52 O     2.40051    0.02276   -0.71175
 53 O    -0.00003    0.00732    0.07863
 54 O     0.00008    0.00390    0.40431
 55 Sn   -0.00019    0.01829    0.65803
 56 Sn    0.00023    0.05186    0.02439
 57 O    -0.98505   -0.01210    0.09431
 58 O     0.98483   -0.01210    0.09431
 59 O    -0.00034    0.04545   -0.29853
 60 O     0.00017    0.01933    0.11042
 61 Sn   -0.00028    0.00077   -0.15890
 62 Sn    0.00270   -0.10116   -0.22832
 63 O    -0.03594    0.00306    0.06336
 64 O     0.03629    0.00306    0.06291
 65 O    -0.00241   -0.01072    0.12852
 66 O     0.00237    0.15216    0.30259
 67 Sn   -0.00719    0.00200   -0.59787
 68 Sn    0.03952   -0.09294   -0.15070
 69 O     0.13365   -0.00429    0.07086
 70 O    -0.13328   -0.00406    0.07444
 71 O     0.02038    0.37924    0.41657
 72 N    -0.10729    0.00283   -0.10814
 73 N    -0.27656    0.03887    0.08499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.124386    1.600385   25.491911    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.174801    1.606837   24.375086    ( 0.0000,  0.0000,  0.0000)
  73 N      2.193680    1.596418   24.980498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:17:42  -3.09   +inf  -449.570350    3      1      
iter:   2  09:23:20  -3.90  -3.67  -449.572606    2      1      
iter:   3  09:28:52  -4.42  -3.83  -449.572295    3      1      
iter:   4  09:34:23  -4.67  -3.96  -449.572762    3      1      
iter:   5  09:39:59  -4.73  -4.05  -449.571180    3      1      
iter:   6  09:45:30  -5.20  -4.15  -449.571158    2      1      
iter:   7  09:51:02  -5.28  -4.21  -449.571947    3      1      
iter:   8  09:56:42  -5.61  -4.41  -449.571254    3      1      
iter:   9  10:02:22  -6.11  -4.59  -449.571495    3      1      
iter:  10  10:08:03  -6.56  -4.80  -449.571546    2      1      
iter:  11  10:13:39  -6.83  -4.90  -449.571719    2      1      
iter:  12  10:19:14  -7.02  -4.94  -449.571578    2      1      
iter:  13  10:24:47  -7.53  -5.18  -449.571562    2      1      

Converged after 13 iterations.

Dipole moment: (-59.221872, -43.594289, 0.818926) |e|*Ang

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

Kinetic:       +779.544685
Potential:     -738.254874
External:        +0.000000
XC:            -509.767038
Entropy (-ST):   -0.264950
Local:          +19.038140
--------------------------
Free energy:   -449.704038
Extrapolated:  -449.571562

Fermi level: -5.77011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.11224    0.21519
  0   316     -6.11166    0.21515
  0   317     -5.94664    0.18975
  0   318     -5.79099    0.12266

  1   315     -6.11417    0.43064
  1   316     -6.11131    0.43026
  1   317     -5.94339    0.37767
  1   318     -5.45392    0.01805



Forces in eV/Ang:
  0 O     0.00000    0.00218    1.42001
  1 Sn    0.00000    0.00485   -2.47707
  2 Sn   -0.00000    0.01014    1.40160
  3 O    -2.37898   -0.00055   -0.69556
  4 O     2.37897   -0.00055   -0.69556
  5 O    -0.00001   -0.00775    0.06829
  6 O     0.00004   -0.00290    0.40681
  7 Sn   -0.00025   -0.00565    0.62969
  8 Sn    0.00087    0.00505    0.25066
  9 O    -0.93012    0.07035    0.06784
 10 O     0.93024    0.07081    0.06813
 11 O    -0.00022   -0.01300   -0.22090
 12 O     0.00142   -0.00101    0.15795
 13 Sn   -0.00764    0.05063   -0.08293
 14 Sn    0.00400    0.00801   -0.94757
 15 O    -0.09944    0.05331    0.10951
 16 O     0.09094    0.05831    0.10923
 17 O    -0.02848   -0.00752   -0.15073
 18 O     0.00286    0.00293    1.05079
 19 Sn   -0.13569   -1.21545   -1.17748
 20 Ir    0.56024    0.02714   -0.39231
 21 O     0.42019    0.14182    0.27098
 22 O    -0.49468    0.06458    0.24177
 23 O    -0.03331   -0.00346    0.61260
 24 O     0.00000    0.00041    1.38358
 25 Sn    0.00000   -0.01635   -2.43925
 26 Sn   -0.00000   -0.00143    1.35802
 27 O    -2.40125   -0.02212   -0.71289
 28 O     2.40124   -0.02212   -0.71288
 29 O    -0.00003   -0.00058    0.02735
 30 O     0.00007   -0.00070    0.45402
 31 Sn   -0.00025   -0.01084    0.63763
 32 Sn    0.00020   -0.07358   -0.01053
 33 O    -0.98935   -0.08065    0.06776
 34 O     0.98946   -0.08111    0.06805
 35 O    -0.00032   -0.07859   -0.38827
 36 O     0.00014   -0.03583    0.11534
 37 Sn   -0.00733   -0.02297   -0.07275
 38 Sn    0.00243    0.08738   -0.24033
 39 O    -0.09643   -0.05427    0.10313
 40 O     0.08820   -0.05919    0.10279
 41 O    -0.00245    0.01483    0.12788
 42 O     0.00239   -0.15230    0.32131
 43 Sn   -0.13156    1.24404   -1.20405
 44 Sn    0.03948    0.10341   -0.15505
 45 O     0.44487   -0.15154    0.26975
 46 O    -0.51751   -0.07696    0.24322
 47 O     0.02031   -0.39903    0.40481
 48 O     0.00000   -0.00254    1.42305
 49 Sn    0.00000    0.01146   -2.44218
 50 Sn   -0.00000   -0.00853    1.39712
 51 O    -2.40078    0.02276   -0.71205
 52 O     2.40079    0.02276   -0.71205
 53 O    -0.00003    0.00726    0.07809
 54 O     0.00007    0.00383    0.40392
 55 Sn   -0.00016    0.01828    0.65873
 56 Sn    0.00020    0.05205    0.02486
 57 O    -0.98506   -0.01209    0.09420
 58 O     0.98484   -0.01209    0.09420
 59 O    -0.00033    0.04527   -0.29880
 60 O     0.00015    0.01907    0.11008
 61 Sn   -0.00030    0.00075   -0.15819
 62 Sn    0.00248   -0.10025   -0.22865
 63 O    -0.03599    0.00307    0.06329
 64 O     0.03631    0.00307    0.06286
 65 O    -0.00245   -0.01146    0.12842
 66 O     0.00233    0.15207    0.30307
 67 Sn   -0.00735    0.00193   -0.59965
 68 Sn    0.04007   -0.09201   -0.15140
 69 O     0.13348   -0.00427    0.07006
 70 O    -0.13307   -0.00405    0.07375
 71 O     0.02075    0.37926    0.41639
 72 N    -0.58921    0.00951    0.20318
 73 N     0.49126    0.04299   -0.32160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.118082    1.600253   25.496714    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.163210    1.606155   24.369290    ( 0.0000,  0.0000,  0.0000)
  73 N      2.183592    1.595829   24.972407    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:38:40  -3.04   +inf  -449.583362    3      1      
iter:   2  10:44:18  -3.87  -3.49  -449.579077    3      1      
iter:   3  10:49:55  -4.22  -3.64  -449.580255    3      1      
iter:   4  10:55:31  -4.32  -3.80  -449.579055    3      1      
iter:   5  11:01:04  -4.96  -4.05  -449.577441    2      1      
iter:   6  11:06:39  -4.93  -4.26  -449.576854    2      1      
iter:   7  11:12:18  -5.29  -4.31  -449.577594    2      1      
iter:   8  11:17:59  -5.78  -4.57  -449.577620    2      1      
iter:   9  11:23:34  -6.17  -4.62  -449.577393    2      1      
iter:  10  11:29:09  -6.31  -4.79  -449.577495    2      1      
iter:  11  11:34:40  -6.86  -4.92  -449.577561    2      1      
iter:  12  11:40:14  -7.30  -5.03  -449.577571    2      1      
iter:  13  11:45:46  -7.27  -5.18  -449.577491    2      1      
iter:  14  11:51:14  -7.87  -5.26  -449.577469    2      1      

Converged after 14 iterations.

Dipole moment: (-59.224535, -43.590831, 0.811333) |e|*Ang

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

Kinetic:       +779.724837
Potential:     -738.391464
External:        +0.000000
XC:            -509.820424
Entropy (-ST):   -0.263850
Local:          +19.041506
--------------------------
Free energy:   -449.709394
Extrapolated:  -449.577469

Fermi level: -5.77650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.11855    0.21519
  0   316     -6.11797    0.21515
  0   317     -5.95463    0.19019
  0   318     -5.79705    0.12248

  1   315     -6.12024    0.43060
  1   316     -6.11763    0.43025
  1   317     -5.95160    0.37870
  1   318     -5.45996    0.01799



Forces in eV/Ang:
  0 O     0.00000    0.00217    1.41997
  1 Sn    0.00000    0.00486   -2.47674
  2 Sn   -0.00000    0.01014    1.40171
  3 O    -2.37902   -0.00056   -0.69584
  4 O     2.37902   -0.00055   -0.69584
  5 O    -0.00001   -0.00775    0.06769
  6 O     0.00004   -0.00290    0.40595
  7 Sn   -0.00024   -0.00555    0.63059
  8 Sn    0.00083    0.00504    0.25272
  9 O    -0.93008    0.07014    0.06746
 10 O     0.93019    0.07056    0.06772
 11 O    -0.00019   -0.01300   -0.22146
 12 O     0.00114   -0.00102    0.15523
 13 Sn   -0.00729    0.05572   -0.08037
 14 Sn    0.00389    0.00803   -0.94879
 15 O    -0.09995    0.05310    0.10957
 16 O     0.09243    0.05771    0.10916
 17 O    -0.02040   -0.00701   -0.16084
 18 O     0.00304    0.00292    1.05177
 19 Sn   -0.13683   -1.22464   -1.18216
 20 Ir    0.54350    0.02520   -0.38958
 21 O     0.42089    0.13923    0.27287
 22 O    -0.49643    0.06440    0.23473
 23 O     0.08407   -0.02300    0.52853
 24 O    -0.00000    0.00042    1.38354
 25 Sn    0.00000   -0.01636   -2.43891
 26 Sn   -0.00000   -0.00145    1.35813
 27 O    -2.40130   -0.02211   -0.71317
 28 O     2.40129   -0.02212   -0.71317
 29 O    -0.00002   -0.00054    0.02676
 30 O     0.00007   -0.00062    0.45324
 31 Sn   -0.00025   -0.01094    0.63852
 32 Sn    0.00020   -0.07396   -0.00967
 33 O    -0.98932   -0.08044    0.06737
 34 O     0.98942   -0.08086    0.06763
 35 O    -0.00028   -0.07845   -0.38887
 36 O     0.00014   -0.03555    0.11527
 37 Sn   -0.00698   -0.02811   -0.07017
 38 Sn    0.00225    0.08671   -0.24009
 39 O    -0.09698   -0.05405    0.10317
 40 O     0.08973   -0.05858    0.10270
 41 O    -0.00260    0.01523    0.12861
 42 O     0.00247   -0.15255    0.32212
 43 Sn   -0.13261    1.25313   -1.20844
 44 Sn    0.04031    0.10368   -0.15467
 45 O     0.44545   -0.14891    0.27180
 46 O    -0.51892   -0.07722    0.23754
 47 O     0.02045   -0.39914    0.40519
 48 O    -0.00000   -0.00252    1.42302
 49 Sn    0.00000    0.01147   -2.44192
 50 Sn   -0.00000   -0.00850    1.39722
 51 O    -2.40084    0.02276   -0.71233
 52 O     2.40084    0.02276   -0.71233
 53 O    -0.00002    0.00722    0.07750
 54 O     0.00007    0.00376    0.40313
 55 Sn   -0.00015    0.01828    0.65923
 56 Sn    0.00020    0.05243    0.02572
 57 O    -0.98517   -0.01210    0.09389
 58 O     0.98497   -0.01209    0.09388
 59 O    -0.00030    0.04514   -0.29939
 60 O     0.00014    0.01881    0.11001
 61 Sn   -0.00027    0.00074   -0.15839
 62 Sn    0.00230   -0.09961   -0.22840
 63 O    -0.03619    0.00307    0.06335
 64 O     0.03641    0.00308    0.06297
 65 O    -0.00260   -0.01183    0.12913
 66 O     0.00239    0.15232    0.30387
 67 Sn   -0.00753    0.00190   -0.59902
 68 Sn    0.04088   -0.09236   -0.15116
 69 O     0.13352   -0.00427    0.07051
 70 O    -0.13310   -0.00405    0.07434
 71 O     0.02090    0.37938    0.41678
 72 N    -0.34079    0.02242    0.05000
 73 N     0.15635    0.03084   -0.05903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.111385    1.599763   25.502187    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.151245    1.605684   24.362724    ( 0.0000,  0.0000,  0.0000)
  73 N      2.171826    1.595303   24.965737    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:01:13  -3.00   +inf  -449.585063    3      1      
iter:   2  12:06:49  -3.85  -3.61  -449.583826    3      1      
iter:   3  12:12:21  -4.10  -3.79  -449.585264    3      1      
iter:   4  12:17:57  -4.46  -3.82  -449.583928    3      1      
iter:   5  12:23:31  -5.00  -4.07  -449.582323    2      1      
iter:   6  12:29:05  -5.09  -4.29  -449.582232    3      1      
iter:   7  12:34:39  -5.23  -4.38  -449.582573    3      1      
iter:   8  12:40:12  -5.88  -4.67  -449.582549    2      1      
iter:   9  12:45:46  -6.22  -4.71  -449.582298    2      1      
iter:  10  12:51:18  -6.70  -4.84  -449.582419    2      1      
iter:  11  12:56:51  -6.84  -4.98  -449.582528    2      1      
iter:  12  13:02:22  -7.21  -5.14  -449.582562    2      1      
iter:  13  13:07:54  -7.36  -5.25  -449.582514    2      1      
iter:  14  13:13:20  -7.84  -5.38  -449.582472    2      1      

Converged after 14 iterations.

Dipole moment: (-59.230358, -43.587176, 0.803800) |e|*Ang

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

Kinetic:       +779.734987
Potential:     -738.391284
External:        +0.000000
XC:            -509.840231
Entropy (-ST):   -0.262731
Local:          +19.045422
--------------------------
Free energy:   -449.713838
Extrapolated:  -449.582472

Fermi level: -5.78292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.12476    0.21517
  0   316     -6.12418    0.21513
  0   317     -5.96291    0.19070
  0   318     -5.80297    0.12221

  1   315     -6.12616    0.43053
  1   316     -6.12385    0.43022
  1   317     -5.96009    0.37986
  1   318     -5.46584    0.01790



Forces in eV/Ang:
  0 O     0.00000    0.00217    1.42012
  1 Sn    0.00000    0.00487   -2.47620
  2 Sn   -0.00000    0.01014    1.40240
  3 O    -2.37909   -0.00056   -0.69619
  4 O     2.37909   -0.00056   -0.69619
  5 O    -0.00001   -0.00775    0.06696
  6 O     0.00004   -0.00290    0.40539
  7 Sn   -0.00022   -0.00548    0.63114
  8 Sn    0.00075    0.00503    0.25485
  9 O    -0.92995    0.06995    0.06711
 10 O     0.93005    0.07034    0.06736
 11 O    -0.00018   -0.01300   -0.22192
 12 O     0.00100   -0.00103    0.15232
 13 Sn   -0.00665    0.06104   -0.07732
 14 Sn    0.00357    0.00805   -0.94966
 15 O    -0.10062    0.05294    0.10938
 16 O     0.09392    0.05728    0.10904
 17 O    -0.01457   -0.00672   -0.17097
 18 O     0.00280    0.00289    1.05716
 19 Sn   -0.13884   -1.22828   -1.18615
 20 Ir    0.52268    0.02392   -0.38135
 21 O     0.42375    0.13719    0.27283
 22 O    -0.50003    0.06216    0.22386
 23 O     0.11445   -0.03347    0.49014
 24 O    -0.00000    0.00041    1.38369
 25 Sn    0.00000   -0.01638   -2.43838
 26 Sn   -0.00000   -0.00145    1.35878
 27 O    -2.40137   -0.02211   -0.71352
 28 O     2.40136   -0.02211   -0.71352
 29 O    -0.00002   -0.00049    0.02610
 30 O     0.00006   -0.00057    0.45272
 31 Sn   -0.00022   -0.01101    0.63907
 32 Sn    0.00017   -0.07418   -0.00911
 33 O    -0.98918   -0.08026    0.06703
 34 O     0.98928   -0.08064    0.06727
 35 O    -0.00027   -0.07833   -0.38922
 36 O     0.00013   -0.03535    0.11500
 37 Sn   -0.00634   -0.03344   -0.06709
 38 Sn    0.00204    0.08602   -0.24004
 39 O    -0.09768   -0.05388    0.10298
 40 O     0.09125   -0.05814    0.10257
 41 O    -0.00265    0.01576    0.12871
 42 O     0.00246   -0.15269    0.32230
 43 Sn   -0.13453    1.25680   -1.21226
 44 Sn    0.04086    0.10392   -0.15494
 45 O     0.44810   -0.14691    0.27184
 46 O    -0.52215   -0.07539    0.22774
 47 O     0.02042   -0.39993    0.40386
 48 O    -0.00000   -0.00253    1.42317
 49 Sn    0.00000    0.01147   -2.44140
 50 Sn   -0.00000   -0.00851    1.39787
 51 O    -2.40091    0.02276   -0.71267
 52 O     2.40091    0.02276   -0.71267
 53 O    -0.00002    0.00717    0.07684
 54 O     0.00006    0.00371    0.40262
 55 Sn   -0.00013    0.01828    0.65985
 56 Sn    0.00017    0.05265    0.02627
 57 O    -0.98521   -0.01210    0.09370
 58 O     0.98502   -0.01209    0.09369
 59 O    -0.00029    0.04502   -0.29974
 60 O     0.00014    0.01861    0.10975
 61 Sn   -0.00029    0.00074   -0.15782
 62 Sn    0.00209   -0.09894   -0.22836
 63 O    -0.03620    0.00308    0.06325
 64 O     0.03638    0.00308    0.06290
 65 O    -0.00264   -0.01236    0.12922
 66 O     0.00237    0.15246    0.30405
 67 Sn   -0.00769    0.00187   -0.59933
 68 Sn    0.04140   -0.09266   -0.15150
 69 O     0.13319   -0.00426    0.06999
 70 O    -0.13280   -0.00404    0.07391
 71 O     0.02089    0.38026    0.41545
 72 N    -0.32804    0.00155    0.01979
 73 N     0.03014    0.03201    0.01144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.104115    1.598983   25.508595    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.137682    1.605112   24.356332    ( 0.0000,  0.0000,  0.0000)
  73 N      2.159398    1.595018   24.959641    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:23:18  -2.93   +inf  -449.593549    3      1      
iter:   2  13:28:52  -3.79  -3.55  -449.591242    3      1      
iter:   3  13:34:26  -4.07  -3.72  -449.592729    2      1      
iter:   4  13:40:00  -4.35  -3.77  -449.591376    3      1      
iter:   5  13:45:34  -4.93  -4.02  -449.589511    2      1      
iter:   6  13:51:08  -5.01  -4.25  -449.589363    3      1      
iter:   7  13:56:42  -5.17  -4.31  -449.589745    3      1      
iter:   8  14:02:17  -5.78  -4.67  -449.589735    2      1      
iter:   9  14:07:52  -6.20  -4.70  -449.589482    2      1      
iter:  10  14:13:27  -6.48  -4.82  -449.589567    2      1      
iter:  11  14:18:59  -6.83  -4.97  -449.589687    2      1      
iter:  12  14:24:29  -7.20  -5.12  -449.589708    2      1      
iter:  13  14:29:59  -7.27  -5.27  -449.589666    2      1      
iter:  14  14:35:07  -7.94  -5.36  -449.589623    2      1      

Converged after 14 iterations.

Dipole moment: (-59.236248, -43.582579, 0.795124) |e|*Ang

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

Kinetic:       +779.774550
Potential:     -738.409603
External:        +0.000000
XC:            -509.870067
Entropy (-ST):   -0.261742
Local:          +19.046368
--------------------------
Free energy:   -449.720493
Extrapolated:  -449.589623

Fermi level: -5.79029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.13188    0.21515
  0   316     -6.13130    0.21511
  0   317     -5.97216    0.19120
  0   318     -5.80992    0.12198

  1   315     -6.13313    0.43048
  1   316     -6.13097    0.43018
  1   317     -5.96952    0.38098
  1   318     -5.47278    0.01783



Forces in eV/Ang:
  0 O     0.00000    0.00217    1.41999
  1 Sn    0.00000    0.00488   -2.47581
  2 Sn   -0.00000    0.01014    1.40278
  3 O    -2.37915   -0.00057   -0.69626
  4 O     2.37914   -0.00057   -0.69626
  5 O    -0.00001   -0.00775    0.06659
  6 O     0.00003   -0.00290    0.40488
  7 Sn   -0.00020   -0.00540    0.63183
  8 Sn    0.00069    0.00502    0.25693
  9 O    -0.92981    0.06975    0.06680
 10 O     0.92990    0.07009    0.06702
 11 O    -0.00016   -0.01300   -0.22242
 12 O     0.00075   -0.00103    0.14938
 13 Sn   -0.00602    0.06598   -0.07442
 14 Sn    0.00326    0.00805   -0.95093
 15 O    -0.10116    0.05287    0.10922
 16 O     0.09548    0.05679    0.10882
 17 O    -0.00626   -0.00656   -0.18079
 18 O     0.00259    0.00288    1.05927
 19 Sn   -0.14063   -1.23513   -1.19020
 20 Ir    0.49430    0.02315   -0.36807
 21 O     0.42557    0.13546    0.27394
 22 O    -0.50276    0.05900    0.21193
 23 O     0.17150   -0.03859    0.44628
 24 O    -0.00000    0.00041    1.38358
 25 Sn    0.00000   -0.01639   -2.43799
 26 Sn   -0.00000   -0.00146    1.35913
 27 O    -2.40142   -0.02210   -0.71359
 28 O     2.40141   -0.02210   -0.71359
 29 O    -0.00002   -0.00045    0.02577
 30 O     0.00006   -0.00050    0.45226
 31 Sn   -0.00021   -0.01109    0.63976
 32 Sn    0.00015   -0.07446   -0.00838
 33 O    -0.98905   -0.08006    0.06672
 34 O     0.98914   -0.08040    0.06694
 35 O    -0.00024   -0.07820   -0.38965
 36 O     0.00012   -0.03516    0.11474
 37 Sn   -0.00573   -0.03839   -0.06421
 38 Sn    0.00183    0.08550   -0.23977
 39 O    -0.09823   -0.05380    0.10281
 40 O     0.09280   -0.05763    0.10235
 41 O    -0.00272    0.01622    0.12876
 42 O     0.00244   -0.15291    0.32234
 43 Sn   -0.13623    1.26352   -1.21612
 44 Sn    0.04119    0.10393   -0.15394
 45 O     0.44963   -0.14535    0.27309
 46 O    -0.52443   -0.07298    0.21718
 47 O     0.02052   -0.40034    0.40333
 48 O    -0.00000   -0.00253    1.42306
 49 Sn    0.00000    0.01147   -2.44104
 50 Sn   -0.00000   -0.00850    1.39822
 51 O    -2.40096    0.02276   -0.71274
 52 O     2.40096    0.02276   -0.71274
 53 O    -0.00002    0.00713    0.07651
 54 O     0.00006    0.00364    0.40216
 55 Sn   -0.00011    0.01828    0.66043
 56 Sn    0.00015    0.05294    0.02701
 57 O    -0.98523   -0.01210    0.09351
 58 O     0.98506   -0.01209    0.09349
 59 O    -0.00026    0.04489   -0.30017
 60 O     0.00012    0.01842    0.10948
 61 Sn   -0.00027    0.00075   -0.15740
 62 Sn    0.00189   -0.09842   -0.22809
 63 O    -0.03627    0.00307    0.06315
 64 O     0.03638    0.00307    0.06283
 65 O    -0.00270   -0.01283    0.12924
 66 O     0.00234    0.15265    0.30409
 67 Sn   -0.00787    0.00187   -0.59868
 68 Sn    0.04171   -0.09265   -0.15058
 69 O     0.13294   -0.00427    0.06977
 70 O    -0.13253   -0.00405    0.07385
 71 O     0.02100    0.38069    0.41491
 72 N    -0.29166   -0.02433   -0.02791
 73 N    -0.14144    0.01726    0.09250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.095758    1.597790   25.516979    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.120224    1.604075   24.349500    ( 0.0000,  0.0000,  0.0000)
  73 N      2.143769    1.594953   24.953727    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:45:06  -2.75   +inf  -449.605009    3      1      
iter:   2  14:50:42  -3.60  -3.44  -449.600355    3      1      
iter:   3  14:56:17  -4.01  -3.59  -449.601671    3      1      
iter:   4  15:01:53  -4.13  -3.74  -449.600394    3      1      
iter:   5  15:07:27  -4.75  -3.96  -449.598389    2      1      
iter:   6  15:13:02  -4.75  -4.19  -449.597714    3      1      
iter:   7  15:18:38  -5.08  -4.24  -449.598522    3      1      
iter:   8  15:24:11  -5.61  -4.53  -449.598555    2      1      
iter:   9  15:29:44  -6.07  -4.58  -449.598273    2      1      
iter:  10  15:35:18  -6.22  -4.72  -449.598363    2      1      
iter:  11  15:40:54  -6.69  -4.83  -449.598488    2      1      
iter:  12  15:46:28  -7.14  -4.97  -449.598476    2      1      
iter:  13  15:52:01  -7.14  -5.12  -449.598402    2      1      
iter:  14  15:57:32  -7.50  -5.21  -449.598378    2      1      

Converged after 14 iterations.

Dipole moment: (-59.244520, -43.577650, 0.785926) |e|*Ang

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

Kinetic:       +779.906397
Potential:     -738.494019
External:        +0.000000
XC:            -509.926168
Entropy (-ST):   -0.260794
Local:          +19.045808
--------------------------
Free energy:   -449.728776
Extrapolated:  -449.598378

Fermi level: -5.79806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.13950    0.21514
  0   316     -6.13891    0.21510
  0   317     -5.98191    0.19172
  0   318     -5.81724    0.12173

  1   315     -6.14054    0.43043
  1   316     -6.13859    0.43016
  1   317     -5.97944    0.38214
  1   318     -5.48006    0.01774



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41993
  1 Sn    0.00000    0.00489   -2.47524
  2 Sn   -0.00000    0.01014    1.40334
  3 O    -2.37928   -0.00058   -0.69650
  4 O     2.37928   -0.00057   -0.69650
  5 O    -0.00000   -0.00775    0.06598
  6 O     0.00003   -0.00290    0.40417
  7 Sn   -0.00018   -0.00531    0.63261
  8 Sn    0.00060    0.00501    0.25919
  9 O    -0.92969    0.06954    0.06640
 10 O     0.92977    0.06983    0.06660
 11 O    -0.00014   -0.01300   -0.22303
 12 O     0.00045   -0.00104    0.14624
 13 Sn   -0.00505    0.07128   -0.07116
 14 Sn    0.00280    0.00804   -0.95194
 15 O    -0.10159    0.05287    0.10901
 16 O     0.09724    0.05617    0.10855
 17 O     0.00436   -0.00631   -0.18970
 18 O     0.00221    0.00292    1.06088
 19 Sn   -0.14265   -1.24183   -1.19445
 20 Ir    0.45112    0.02206   -0.34858
 21 O     0.42729    0.13409    0.27576
 22 O    -0.50584    0.05440    0.19655
 23 O     0.17528   -0.02264    0.43578
 24 O    -0.00000    0.00041    1.38353
 25 Sn    0.00000   -0.01640   -2.43742
 26 Sn   -0.00000   -0.00146    1.35966
 27 O    -2.40155   -0.02209   -0.71383
 28 O     2.40155   -0.02210   -0.71383
 29 O    -0.00002   -0.00040    0.02522
 30 O     0.00005   -0.00043    0.45161
 31 Sn   -0.00018   -0.01119    0.64055
 32 Sn    0.00013   -0.07476   -0.00761
 33 O    -0.98893   -0.07985    0.06632
 34 O     0.98901   -0.08013    0.06652
 35 O    -0.00021   -0.07807   -0.39019
 36 O     0.00010   -0.03495    0.11443
 37 Sn   -0.00479   -0.04372   -0.06099
 38 Sn    0.00154    0.08488   -0.23940
 39 O    -0.09869   -0.05377    0.10261
 40 O     0.09457   -0.05701    0.10210
 41 O    -0.00279    0.01668    0.12882
 42 O     0.00237   -0.15318    0.32234
 43 Sn   -0.13813    1.27008   -1.22021
 44 Sn    0.04152    0.10381   -0.15315
 45 O     0.45084   -0.14433    0.27526
 46 O    -0.52666   -0.06993    0.20391
 47 O     0.02077   -0.40068    0.40279
 48 O    -0.00000   -0.00252    1.42300
 49 Sn    0.00000    0.01147   -2.44052
 50 Sn   -0.00000   -0.00849    1.39875
 51 O    -2.40109    0.02276   -0.71297
 52 O     2.40110    0.02276   -0.71297
 53 O    -0.00002    0.00707    0.07595
 54 O     0.00005    0.00356    0.40150
 55 Sn   -0.00009    0.01828    0.66110
 56 Sn    0.00013    0.05325    0.02779
 57 O    -0.98529   -0.01210    0.09324
 58 O     0.98514   -0.01210    0.09322
 59 O    -0.00023    0.04475   -0.30071
 60 O     0.00010    0.01821    0.10915
 61 Sn   -0.00024    0.00079   -0.15689
 62 Sn    0.00160   -0.09779   -0.22770
 63 O    -0.03636    0.00307    0.06303
 64 O     0.03639    0.00307    0.06274
 65 O    -0.00275   -0.01334    0.12921
 66 O     0.00226    0.15288    0.30407
 67 Sn   -0.00804    0.00191   -0.59811
 68 Sn    0.04196   -0.09234   -0.14986
 69 O     0.13278   -0.00429    0.06932
 70 O    -0.13235   -0.00408    0.07358
 71 O     0.02126    0.38105    0.41435
 72 N    -0.19507   -0.01743   -0.07065
 73 N    -0.17459    0.06061    0.18905

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.087050    1.596576   25.526644    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.102441    1.603124   24.343476    ( 0.0000,  0.0000,  0.0000)
  73 N      2.128917    1.596344   24.951140    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:07:35  -2.76   +inf  -449.612570    3      1      
iter:   2  16:13:14  -3.61  -3.51  -449.609447    3      1      
iter:   3  16:18:53  -3.88  -3.67  -449.610547    2      1      
iter:   4  16:24:28  -4.18  -3.71  -449.608741    3      1      
iter:   5  16:30:05  -4.80  -3.97  -449.606611    2      1      
iter:   6  16:35:41  -4.87  -4.20  -449.606460    3      1      
iter:   7  16:41:14  -5.06  -4.27  -449.606906    3      1      
iter:   8  16:46:46  -5.62  -4.61  -449.606915    2      1      
iter:   9  16:52:20  -6.04  -4.64  -449.606603    2      1      
iter:  10  16:57:54  -6.29  -4.76  -449.606689    2      1      
iter:  11  17:03:26  -6.72  -4.91  -449.606818    2      1      
iter:  12  17:08:59  -7.10  -5.06  -449.606819    2      1      
iter:  13  17:14:32  -7.19  -5.20  -449.606788    2      1      
iter:  14  17:19:59  -7.55  -5.29  -449.606747    2      1      

Converged after 14 iterations.

Dipole moment: (-59.253051, -43.571242, 0.775928) |e|*Ang

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

Kinetic:       +779.898457
Potential:     -738.463722
External:        +0.000000
XC:            -509.956134
Entropy (-ST):   -0.259890
Local:          +19.044597
--------------------------
Free energy:   -449.736692
Extrapolated:  -449.606747

Fermi level: -5.80658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.14764    0.21512
  0   316     -6.14705    0.21508
  0   317     -5.99273    0.19233
  0   318     -5.82526    0.12146

  1   315     -6.14855    0.43036
  1   316     -6.14673    0.43011
  1   317     -5.99035    0.38341
  1   318     -5.48808    0.01766



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41986
  1 Sn    0.00000    0.00490   -2.47487
  2 Sn   -0.00000    0.01014    1.40387
  3 O    -2.37921   -0.00058   -0.69650
  4 O     2.37920   -0.00058   -0.69650
  5 O     0.00000   -0.00775    0.06563
  6 O     0.00002   -0.00290    0.40377
  7 Sn   -0.00015   -0.00526    0.63328
  8 Sn    0.00050    0.00500    0.26113
  9 O    -0.92956    0.06941    0.06617
 10 O     0.92963    0.06964    0.06633
 11 O    -0.00012   -0.01298   -0.22349
 12 O     0.00018   -0.00100    0.14397
 13 Sn   -0.00408    0.07518   -0.06831
 14 Sn    0.00233    0.00796   -0.95270
 15 O    -0.10189    0.05311    0.10885
 16 O     0.09878    0.05581    0.10834
 17 O     0.01439   -0.00670   -0.19420
 18 O     0.00167    0.00297    1.06505
 19 Sn   -0.14411   -1.24686   -1.19749
 20 Ir    0.40167    0.02343   -0.32031
 21 O     0.42994    0.13314    0.27734
 22 O    -0.50952    0.04711    0.17947
 23 O     0.17865    0.01127    0.42713
 24 O    -0.00000    0.00041    1.38347
 25 Sn    0.00000   -0.01641   -2.43705
 26 Sn   -0.00000   -0.00146    1.36016
 27 O    -2.40148   -0.02208   -0.71383
 28 O     2.40148   -0.02209   -0.71382
 29 O    -0.00001   -0.00036    0.02491
 30 O     0.00004   -0.00038    0.45124
 31 Sn   -0.00016   -0.01125    0.64121
 32 Sn    0.00010   -0.07497   -0.00685
 33 O    -0.98881   -0.07971    0.06609
 34 O     0.98887   -0.07994    0.06626
 35 O    -0.00019   -0.07800   -0.39056
 36 O     0.00008   -0.03484    0.11410
 37 Sn   -0.00389   -0.04762   -0.05833
 38 Sn    0.00127    0.08451   -0.23892
 39 O    -0.09899   -0.05397    0.10246
 40 O     0.09603   -0.05666    0.10195
 41 O    -0.00279    0.01696    0.12860
 42 O     0.00222   -0.15343    0.32208
 43 Sn   -0.13956    1.27487   -1.22309
 44 Sn    0.04131    0.10370   -0.15209
 45 O     0.45252   -0.14406    0.27744
 46 O    -0.52905   -0.06496    0.18915
 47 O     0.02079   -0.40131    0.40153
 48 O    -0.00000   -0.00253    1.42294
 49 Sn    0.00000    0.01147   -2.44016
 50 Sn   -0.00000   -0.00849    1.39926
 51 O    -2.40102    0.02276   -0.71296
 52 O     2.40103    0.02276   -0.71296
 53 O    -0.00001    0.00704    0.07564
 54 O     0.00004    0.00351    0.40113
 55 Sn   -0.00006    0.01829    0.66177
 56 Sn    0.00010    0.05346    0.02857
 57 O    -0.98529   -0.01210    0.09311
 58 O     0.98515   -0.01210    0.09308
 59 O    -0.00020    0.04466   -0.30110
 60 O     0.00008    0.01809    0.10877
 61 Sn   -0.00021    0.00087   -0.15616
 62 Sn    0.00133   -0.09733   -0.22715
 63 O    -0.03636    0.00303    0.06283
 64 O     0.03634    0.00303    0.06257
 65 O    -0.00273   -0.01378    0.12885
 66 O     0.00213    0.15304    0.30375
 67 Sn   -0.00822    0.00207   -0.59726
 68 Sn    0.04162   -0.09178   -0.14899
 69 O     0.13242   -0.00436    0.06886
 70 O    -0.13192   -0.00419    0.07325
 71 O     0.02117    0.38152    0.41294
 72 N    -0.12434   -0.01048   -0.08355
 73 N    -0.20890    0.01570    0.22191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.081140    1.595961   25.535305    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.090031    1.602690   24.342048    ( 0.0000,  0.0000,  0.0000)
  73 N      2.120729    1.598211   24.954915    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:29:59  -3.08   +inf  -449.616645    3      1      
iter:   2  17:35:35  -3.91  -3.71  -449.615670    3      1      
iter:   3  17:41:06  -4.08  -3.88  -449.616612    3      1      
iter:   4  17:46:38  -4.58  -3.91  -449.615229    3      1      
iter:   5  17:52:13  -5.13  -4.19  -449.614045    3      1      
iter:   6  17:57:57  -5.29  -4.42  -449.614003    3      1      
iter:   7  18:03:45  -5.51  -4.55  -449.614366    2      1      
iter:   8  18:09:21  -5.98  -4.76  -449.614363    2      1      
iter:   9  18:14:57  -6.27  -4.81  -449.614142    2      1      
iter:  10  18:20:30  -6.64  -5.02  -449.614235    2      1      
iter:  11  18:26:04  -6.96  -5.13  -449.614281    2      1      
iter:  12  18:31:38  -7.44  -5.28  -449.614274    2      1      

Converged after 12 iterations.

Dipole moment: (-59.258826, -43.566892, 0.769717) |e|*Ang

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

Kinetic:       +779.807517
Potential:     -738.373651
External:        +0.000000
XC:            -509.960512
Entropy (-ST):   -0.259401
Local:          +19.042073
--------------------------
Free energy:   -449.743974
Extrapolated:  -449.614274

Fermi level: -5.81184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.15287    0.21512
  0   316     -6.15230    0.21508
  0   317     -5.99960    0.19274
  0   318     -5.83027    0.12132

  1   315     -6.15338    0.43030
  1   316     -6.15198    0.43011
  1   317     -5.99721    0.38425
  1   318     -5.49305    0.01761



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.42004
  1 Sn    0.00000    0.00490   -2.47460
  2 Sn   -0.00000    0.01014    1.40385
  3 O    -2.37940   -0.00058   -0.69680
  4 O     2.37940   -0.00058   -0.69680
  5 O     0.00000   -0.00775    0.06525
  6 O     0.00002   -0.00290    0.40343
  7 Sn   -0.00013   -0.00526    0.63346
  8 Sn    0.00045    0.00500    0.26116
  9 O    -0.92963    0.06948    0.06598
 10 O     0.92969    0.06968    0.06613
 11 O    -0.00012   -0.01297   -0.22374
 12 O     0.00005   -0.00095    0.14420
 13 Sn   -0.00360    0.07475   -0.06784
 14 Sn    0.00215    0.00786   -0.95219
 15 O    -0.10172    0.05372    0.10866
 16 O     0.09928    0.05604    0.10808
 17 O     0.02025   -0.00740   -0.18906
 18 O     0.00137    0.00304    1.06804
 19 Sn   -0.14517   -1.24796   -1.19516
 20 Ir    0.36345    0.02624   -0.28778
 21 O     0.43155    0.13425    0.28030
 22 O    -0.51213    0.03887    0.16683
 23 O     0.14763    0.02051    0.44215
 24 O    -0.00000    0.00041    1.38363
 25 Sn    0.00000   -0.01641   -2.43678
 26 Sn   -0.00000   -0.00147    1.36013
 27 O    -2.40167   -0.02209   -0.71413
 28 O     2.40167   -0.02209   -0.71413
 29 O    -0.00001   -0.00037    0.02456
 30 O     0.00004   -0.00039    0.45091
 31 Sn   -0.00014   -0.01126    0.64136
 32 Sn    0.00008   -0.07497   -0.00671
 33 O    -0.98888   -0.07977    0.06591
 34 O     0.98893   -0.07997    0.06606
 35 O    -0.00018   -0.07807   -0.39085
 36 O     0.00007   -0.03494    0.11382
 37 Sn   -0.00349   -0.04718   -0.05808
 38 Sn    0.00119    0.08477   -0.23852
 39 O    -0.09879   -0.05456    0.10228
 40 O     0.09644   -0.05690    0.10173
 41 O    -0.00270    0.01673    0.12805
 42 O     0.00206   -0.15366    0.32119
 43 Sn   -0.14076    1.27577   -1.22071
 44 Sn    0.04040    0.10302   -0.15015
 45 O     0.45324   -0.14579    0.28103
 46 O    -0.53053   -0.05866    0.17784
 47 O     0.02074   -0.40244    0.40087
 48 O    -0.00000   -0.00252    1.42311
 49 Sn    0.00000    0.01147   -2.43990
 50 Sn   -0.00000   -0.00848    1.39923
 51 O    -2.40122    0.02276   -0.71326
 52 O     2.40122    0.02276   -0.71326
 53 O    -0.00001    0.00704    0.07530
 54 O     0.00004    0.00352    0.40079
 55 Sn   -0.00005    0.01831    0.66193
 56 Sn    0.00008    0.05347    0.02874
 57 O    -0.98532   -0.01211    0.09289
 58 O     0.98520   -0.01211    0.09286
 59 O    -0.00020    0.04472   -0.30141
 60 O     0.00007    0.01818    0.10844
 61 Sn   -0.00019    0.00096   -0.15576
 62 Sn    0.00125   -0.09749   -0.22666
 63 O    -0.03632    0.00300    0.06246
 64 O     0.03628    0.00299    0.06220
 65 O    -0.00262   -0.01372    0.12819
 66 O     0.00198    0.15320    0.30282
 67 Sn   -0.00822    0.00227   -0.59584
 68 Sn    0.04058   -0.09070   -0.14725
 69 O     0.13215   -0.00445    0.06836
 70 O    -0.13154   -0.00433    0.07280
 71 O     0.02098    0.38231    0.41208
 72 N    -0.06861    0.02733   -0.14662
 73 N    -0.32775    0.02415    0.26671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.074771    1.595653   25.545074    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.078061    1.602897   24.340142    ( 0.0000,  0.0000,  0.0000)
  73 N      2.111619    1.600200   24.960046    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:55:11  -3.02   +inf  -449.623718    3      1      
iter:   2  19:00:50  -3.85  -3.49  -449.625728    3      1      
iter:   3  19:06:28  -4.26  -3.72  -449.623821    3      1      
iter:   4  19:12:06  -4.43  -3.92  -449.624439    3      1      
iter:   5  19:17:44  -5.00  -4.09  -449.622863    2      1      
iter:   6  19:23:21  -5.27  -4.34  -449.622455    3      1      
iter:   7  19:28:57  -5.48  -4.38  -449.623100    3      1      
iter:   8  19:34:34  -5.98  -4.55  -449.622967    2      1      
iter:   9  19:40:12  -6.26  -4.62  -449.622871    2      1      
iter:  10  19:45:48  -6.31  -4.85  -449.622741    2      1      
iter:  11  19:51:23  -6.95  -4.90  -449.622923    2      1      
iter:  12  19:56:58  -7.10  -5.08  -449.622929    2      1      
iter:  13  20:02:30  -7.51  -5.17  -449.622815    2      1      

Converged after 13 iterations.

Dipole moment: (-59.266544, -43.561026, 0.763524) |e|*Ang

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

Kinetic:       +779.484296
Potential:     -738.099804
External:        +0.000000
XC:            -509.916837
Entropy (-ST):   -0.259172
Local:          +19.039116
--------------------------
Free energy:   -449.752401
Extrapolated:  -449.622815

Fermi level: -5.81705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.15785    0.21510
  0   316     -6.15728    0.21506
  0   317     -6.00610    0.19307
  0   318     -5.83527    0.12121

  1   315     -6.15836    0.43027
  1   316     -6.15696    0.43008
  1   317     -6.00370    0.38491
  1   318     -5.49805    0.01758



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.42012
  1 Sn    0.00000    0.00490   -2.47445
  2 Sn    0.00000    0.01014    1.40410
  3 O    -2.37942   -0.00058   -0.69677
  4 O     2.37942   -0.00058   -0.69676
  5 O     0.00000   -0.00775    0.06521
  6 O     0.00002   -0.00290    0.40334
  7 Sn   -0.00012   -0.00528    0.63364
  8 Sn    0.00039    0.00501    0.26147
  9 O    -0.92962    0.06950    0.06590
 10 O     0.92967    0.06967    0.06605
 11 O    -0.00012   -0.01295   -0.22396
 12 O    -0.00006   -0.00089    0.14424
 13 Sn   -0.00296    0.07475   -0.06682
 14 Sn    0.00185    0.00775   -0.95281
 15 O    -0.10150    0.05403    0.10848
 16 O     0.09968    0.05602    0.10798
 17 O     0.02590   -0.00851   -0.18313
 18 O     0.00080    0.00310    1.06732
 19 Sn   -0.14399   -1.25209   -1.19784
 20 Ir    0.31441    0.02989   -0.25067
 21 O     0.43239    0.13486    0.28040
 22 O    -0.51348    0.03231    0.15435
 23 O     0.13954   -0.00041    0.46068
 24 O    -0.00000    0.00041    1.38372
 25 Sn    0.00000   -0.01641   -2.43663
 26 Sn   -0.00000   -0.00146    1.36037
 27 O    -2.40169   -0.02209   -0.71410
 28 O     2.40169   -0.02209   -0.71409
 29 O    -0.00001   -0.00036    0.02454
 30 O     0.00003   -0.00039    0.45081
 31 Sn   -0.00012   -0.01125    0.64154
 32 Sn    0.00006   -0.07495   -0.00650
 33 O    -0.98886   -0.07978    0.06584
 34 O     0.98891   -0.07995    0.06598
 35 O    -0.00018   -0.07808   -0.39098
 36 O     0.00006   -0.03499    0.11363
 37 Sn   -0.00291   -0.04710   -0.05728
 38 Sn    0.00106    0.08496   -0.23785
 39 O    -0.09851   -0.05485    0.10212
 40 O     0.09672   -0.05689    0.10168
 41 O    -0.00259    0.01664    0.12753
 42 O     0.00185   -0.15378    0.32081
 43 Sn   -0.13975    1.27964   -1.22363
 44 Sn    0.03927    0.10236   -0.15076
 45 O     0.45354   -0.14684    0.28121
 46 O    -0.53138   -0.05319    0.16558
 47 O     0.02061   -0.40198    0.39971
 48 O    -0.00000   -0.00253    1.42320
 49 Sn    0.00000    0.01147   -2.43973
 50 Sn   -0.00000   -0.00849    1.39948
 51 O    -2.40124    0.02276   -0.71323
 52 O     2.40124    0.02276   -0.71323
 53 O    -0.00001    0.00704    0.07528
 54 O     0.00003    0.00352    0.40068
 55 Sn   -0.00003    0.01832    0.66223
 56 Sn    0.00007    0.05344    0.02896
 57 O    -0.98530   -0.01212    0.09284
 58 O     0.98518   -0.01211    0.09281
 59 O    -0.00019    0.04471   -0.30157
 60 O     0.00005    0.01821    0.10820
 61 Sn   -0.00016    0.00104   -0.15517
 62 Sn    0.00111   -0.09756   -0.22593
 63 O    -0.03628    0.00297    0.06232
 64 O     0.03623    0.00296    0.06206
 65 O    -0.00250   -0.01380    0.12758
 66 O     0.00178    0.15327    0.30238
 67 Sn   -0.00820    0.00241   -0.59586
 68 Sn    0.03938   -0.08961   -0.14774
 69 O     0.13217   -0.00454    0.06749
 70 O    -0.13144   -0.00445    0.07195
 71 O     0.02077    0.38164    0.41080
 72 N    -0.15811    0.04853   -0.02832
 73 N    -0.14814    0.02055    0.09257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.070572    1.595327   25.553055    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.069766    1.604106   24.340566    ( 0.0000,  0.0000,  0.0000)
  73 N      2.105813    1.601949   24.964683    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:25:12  -3.30   +inf  -449.628722    3      1      
iter:   2  20:30:47  -4.14  -3.68  -449.630135    3      1      
iter:   3  20:36:25  -4.51  -3.88  -449.628768    3      1      
iter:   4  20:42:00  -4.68  -4.05  -449.629174    3      1      
iter:   5  20:47:36  -5.41  -4.26  -449.628203    2      1      
iter:   6  20:53:10  -5.53  -4.51  -449.627971    3      1      
iter:   7  20:58:44  -5.83  -4.55  -449.628448    2      1      
iter:   8  21:04:20  -6.32  -4.74  -449.628383    2      1      
iter:   9  21:09:53  -6.61  -4.81  -449.628327    2      1      
iter:  10  21:15:27  -6.64  -5.03  -449.628203    2      1      
iter:  11  21:21:02  -7.21  -5.07  -449.628344    2      1      
iter:  12  21:26:35  -7.49  -5.29  -449.628319    2      1      

Converged after 12 iterations.

Dipole moment: (-59.271562, -43.557426, 0.759899) |e|*Ang

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

Kinetic:       +779.260086
Potential:     -737.909257
External:        +0.000000
XC:            -509.886713
Entropy (-ST):   -0.258926
Local:          +19.037028
--------------------------
Free energy:   -449.757782
Extrapolated:  -449.628319

Fermi level: -5.82000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.16097    0.21511
  0   316     -6.16040    0.21507
  0   317     -6.00995    0.19330
  0   318     -5.83824    0.12122

  1   315     -6.16101    0.43023
  1   316     -6.16009    0.43010
  1   317     -6.00754    0.38537
  1   318     -5.50097    0.01757



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.42033
  1 Sn    0.00000    0.00490   -2.47441
  2 Sn    0.00000    0.01014    1.40392
  3 O    -2.37956   -0.00058   -0.69687
  4 O     2.37956   -0.00058   -0.69686
  5 O     0.00000   -0.00775    0.06518
  6 O     0.00002   -0.00290    0.40329
  7 Sn   -0.00011   -0.00530    0.63372
  8 Sn    0.00036    0.00502    0.26103
  9 O    -0.92972    0.06959    0.06594
 10 O     0.92976    0.06974    0.06607
 11 O    -0.00011   -0.01293   -0.22396
 12 O    -0.00020   -0.00079    0.14513
 13 Sn   -0.00266    0.07324   -0.06711
 14 Sn    0.00171    0.00762   -0.95182
 15 O    -0.10117    0.05456    0.10848
 16 O     0.09987    0.05624    0.10789
 17 O     0.03105   -0.01018   -0.17713
 18 O     0.00050    0.00312    1.06973
 19 Sn   -0.14309   -1.25053   -1.19428
 20 Ir    0.27825    0.03526   -0.21334
 21 O     0.43287    0.13587    0.28329
 22 O    -0.51400    0.02877    0.14914
 23 O     0.17126   -0.00459    0.45439
 24 O    -0.00000    0.00041    1.38393
 25 Sn    0.00000   -0.01640   -2.43659
 26 Sn   -0.00000   -0.00147    1.36020
 27 O    -2.40183   -0.02209   -0.71420
 28 O     2.40183   -0.02209   -0.71419
 29 O    -0.00001   -0.00037    0.02450
 30 O     0.00003   -0.00040    0.45076
 31 Sn   -0.00011   -0.01125    0.64159
 32 Sn    0.00006   -0.07491   -0.00651
 33 O    -0.98895   -0.07986    0.06588
 34 O     0.98899   -0.08001    0.06600
 35 O    -0.00017   -0.07816   -0.39099
 36 O     0.00005   -0.03513    0.11356
 37 Sn   -0.00265   -0.04542   -0.05780
 38 Sn    0.00100    0.08535   -0.23738
 39 O    -0.09806   -0.05542    0.10213
 40 O     0.09677   -0.05715    0.10162
 41 O    -0.00253    0.01632    0.12709
 42 O     0.00171   -0.15384    0.32014
 43 Sn   -0.13910    1.27802   -1.22059
 44 Sn    0.03841    0.10160   -0.14841
 45 O     0.45383   -0.14805    0.28353
 46 O    -0.53220   -0.04923    0.15854
 47 O     0.02060   -0.40268    0.39950
 48 O    -0.00000   -0.00252    1.42341
 49 Sn    0.00000    0.01147   -2.43970
 50 Sn   -0.00000   -0.00849    1.39931
 51 O    -2.40138    0.02276   -0.71333
 52 O     2.40138    0.02276   -0.71333
 53 O    -0.00001    0.00705    0.07524
 54 O     0.00003    0.00353    0.40063
 55 Sn   -0.00003    0.01834    0.66226
 56 Sn    0.00006    0.05341    0.02898
 57 O    -0.98533   -0.01212    0.09281
 58 O     0.98521   -0.01212    0.09278
 59 O    -0.00018    0.04477   -0.30163
 60 O     0.00004    0.01833    0.10810
 61 Sn   -0.00013    0.00109   -0.15488
 62 Sn    0.00104   -0.09781   -0.22544
 63 O    -0.03623    0.00294    0.06214
 64 O     0.03617    0.00293    0.06189
 65 O    -0.00244   -0.01364    0.12712
 66 O     0.00167    0.15332    0.30167
 67 Sn   -0.00813    0.00254   -0.59435
 68 Sn    0.03854   -0.08850   -0.14498
 69 O     0.13194   -0.00464    0.06745
 70 O    -0.13115   -0.00456    0.07193
 71 O     0.02068    0.38213    0.41046
 72 N    -0.16924    0.02680   -0.00348
 73 N    -0.09870   -0.03502    0.05554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.070154    1.595336   25.555087    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.068350    1.604806   24.341272    ( 0.0000,  0.0000,  0.0000)
  73 N      2.104581    1.601484   24.966006    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:50:36  -4.59   +inf  -449.628601    2      1      
iter:   2  21:56:12  -5.36  -4.27  -449.629596    3      1      
iter:   3  22:01:47  -5.87  -4.52  -449.629404    3      1      
iter:   4  22:07:22  -6.08  -4.82  -449.629653    2      1      
iter:   5  22:12:57  -6.51  -4.98  -449.629517    2      1      
iter:   6  22:18:33  -6.80  -5.15  -449.629452    2      1      
iter:   7  22:24:04  -7.05  -5.22  -449.629549    2      1      
iter:   8  22:29:38  -7.54  -5.49  -449.629533    2      1      

Converged after 8 iterations.

Dipole moment: (-59.272903, -43.557798, 0.760592) |e|*Ang

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

Kinetic:       +779.223157
Potential:     -737.878917
External:        +0.000000
XC:            -509.881821
Entropy (-ST):   -0.259093
Local:          +19.037595
--------------------------
Free energy:   -449.759079
Extrapolated:  -449.629533

Fermi level: -5.81955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.16031    0.21510
  0   316     -6.15973    0.21506
  0   317     -6.00950    0.19330
  0   318     -5.83781    0.12123

  1   315     -6.16068    0.43025
  1   316     -6.15941    0.43007
  1   317     -6.00710    0.38538
  1   318     -5.50054    0.01757



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41990
  1 Sn    0.00000    0.00490   -2.47480
  2 Sn    0.00000    0.01014    1.40363
  3 O    -2.37943   -0.00058   -0.69668
  4 O     2.37942   -0.00058   -0.69667
  5 O     0.00000   -0.00775    0.06545
  6 O     0.00002   -0.00290    0.40352
  7 Sn   -0.00012   -0.00531    0.63362
  8 Sn    0.00037    0.00502    0.26099
  9 O    -0.92968    0.06962    0.06603
 10 O     0.92973    0.06976    0.06614
 11 O    -0.00012   -0.01294   -0.22383
 12 O    -0.00027   -0.00078    0.14543
 13 Sn   -0.00275    0.07255   -0.06748
 14 Sn    0.00173    0.00765   -0.95167
 15 O    -0.10090    0.05455    0.10846
 16 O     0.09978    0.05610    0.10773
 17 O     0.03300   -0.01045   -0.17474
 18 O     0.00033    0.00308    1.06857
 19 Sn   -0.14321   -1.24815   -1.19193
 20 Ir    0.26748    0.03534   -0.19907
 21 O     0.43233    0.13668    0.28588
 22 O    -0.51286    0.02943    0.15092
 23 O     0.14240   -0.00643    0.47576
 24 O    -0.00000    0.00041    1.38350
 25 Sn    0.00000   -0.01641   -2.43698
 26 Sn   -0.00000   -0.00147    1.35993
 27 O    -2.40170   -0.02209   -0.71401
 28 O     2.40170   -0.02209   -0.71400
 29 O    -0.00001   -0.00038    0.02475
 30 O     0.00003   -0.00041    0.45099
 31 Sn   -0.00012   -0.01124    0.64149
 32 Sn    0.00006   -0.07490   -0.00642
 33 O    -0.98891   -0.07990    0.06596
 34 O     0.98896   -0.08003    0.06607
 35 O    -0.00016   -0.07817   -0.39089
 36 O     0.00005   -0.03515    0.11353
 37 Sn   -0.00270   -0.04473   -0.05807
 38 Sn    0.00101    0.08541   -0.23728
 39 O    -0.09777   -0.05543    0.10213
 40 O     0.09669   -0.05702    0.10147
 41 O    -0.00256    0.01631    0.12685
 42 O     0.00171   -0.15365    0.32008
 43 Sn   -0.13918    1.27602   -1.21918
 44 Sn    0.03823    0.10155   -0.14696
 45 O     0.45415   -0.14857    0.28474
 46 O    -0.53223   -0.04853    0.15796
 47 O     0.02051   -0.40274    0.40079
 48 O    -0.00000   -0.00252    1.42297
 49 Sn    0.00000    0.01147   -2.44009
 50 Sn   -0.00000   -0.00849    1.39903
 51 O    -2.40125    0.02276   -0.71314
 52 O     2.40125    0.02276   -0.71314
 53 O    -0.00001    0.00705    0.07549
 54 O     0.00003    0.00354    0.40085
 55 Sn   -0.00003    0.01833    0.66215
 56 Sn    0.00006    0.05339    0.02906
 57 O    -0.98527   -0.01212    0.09287
 58 O     0.98516   -0.01212    0.09283
 59 O    -0.00017    0.04478   -0.30152
 60 O     0.00004    0.01835    0.10809
 61 Sn   -0.00014    0.00107   -0.15490
 62 Sn    0.00105   -0.09788   -0.22540
 63 O    -0.03625    0.00295    0.06220
 64 O     0.03618    0.00294    0.06193
 65 O    -0.00248   -0.01361    0.12692
 66 O     0.00168    0.15313    0.30162
 67 Sn   -0.00813    0.00247   -0.59359
 68 Sn    0.03839   -0.08827   -0.14266
 69 O     0.13203   -0.00452    0.06815
 70 O    -0.13123   -0.00439    0.07260
 71 O     0.02076    0.38265    0.41192
 72 N    -0.19376    0.02209   -0.00979
 73 N    -0.04326   -0.03226    0.02075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.060906    1.594917   25.573800    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.048878    1.608217   24.340006    ( 0.0000,  0.0000,  0.0000)
  73 N      2.087922    1.598710   24.969716    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:51:29  -2.56   +inf  -449.649238    4      1      
iter:   2  22:57:02  -3.40  -3.33  -449.648390    2      1      
iter:   3  23:02:36  -3.75  -3.54  -449.643205    3      1      
iter:   4  23:08:10  -3.96  -3.68  -449.643521    3      1      
iter:   5  23:13:39  -4.64  -3.87  -449.640723    2      1      
iter:   6  23:19:10  -4.79  -4.14  -449.640209    3      1      
iter:   7  23:24:38  -5.03  -4.16  -449.641321    2      1      
iter:   8  23:30:08  -5.52  -4.38  -449.641143    2      1      
iter:   9  23:35:38  -5.82  -4.45  -449.640953    2      1      
iter:  10  23:41:09  -5.91  -4.69  -449.640741    2      1      
iter:  11  23:46:39  -6.56  -4.72  -449.640975    2      1      
iter:  12  23:52:11  -6.87  -4.91  -449.640939    2      1      
iter:  13  23:57:42  -7.21  -5.03  -449.640800    2      1      
iter:  14  00:03:13  -7.44  -5.17  -449.640816    2      1      

Converged after 14 iterations.

Dipole moment: (-59.284934, -43.552256, 0.751174) |e|*Ang

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

Kinetic:       +778.836324
Potential:     -737.557216
External:        +0.000000
XC:            -509.822964
Entropy (-ST):   -0.258786
Local:          +19.032433
--------------------------
Free energy:   -449.770210
Extrapolated:  -449.640816

Fermi level: -5.82757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.16790    0.21507
  0   316     -6.16733    0.21503
  0   317     -6.01914    0.19370
  0   318     -5.84566    0.12113

  1   315     -6.16862    0.43024
  1   316     -6.16700    0.43001
  1   317     -6.01675    0.38621
  1   318     -5.50829    0.01753



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41999
  1 Sn    0.00000    0.00490   -2.47464
  2 Sn   -0.00000    0.01014    1.40373
  3 O    -2.37943   -0.00058   -0.69645
  4 O     2.37943   -0.00058   -0.69644
  5 O     0.00001   -0.00775    0.06561
  6 O     0.00001   -0.00290    0.40356
  7 Sn   -0.00007   -0.00530    0.63373
  8 Sn    0.00023    0.00504    0.26120
  9 O    -0.92965    0.06967    0.06602
 10 O     0.92967    0.06974    0.06611
 11 O    -0.00007   -0.01294   -0.22400
 12 O    -0.00073   -0.00069    0.14562
 13 Sn   -0.00137    0.07261   -0.06650
 14 Sn    0.00107    0.00763   -0.95170
 15 O    -0.10026    0.05517    0.10813
 16 O     0.10062    0.05589    0.10743
 17 O     0.04622   -0.01165   -0.16809
 18 O    -0.00004    0.00289    1.06749
 19 Sn   -0.14100   -1.25285   -1.19545
 20 Ir    0.18336    0.03896   -0.14081
 21 O     0.43202    0.13694    0.28730
 22 O    -0.51271    0.02709    0.13563
 23 O     0.19829    0.00351    0.41287
 24 O    -0.00000    0.00041    1.38359
 25 Sn    0.00000   -0.01640   -2.43683
 26 Sn   -0.00000   -0.00146    1.36001
 27 O    -2.40170   -0.02209   -0.71378
 28 O     2.40170   -0.02209   -0.71377
 29 O    -0.00000   -0.00037    0.02494
 30 O     0.00002   -0.00041    0.45104
 31 Sn   -0.00008   -0.01124    0.64160
 32 Sn    0.00002   -0.07488   -0.00616
 33 O    -0.98887   -0.07994    0.06594
 34 O     0.98889   -0.08001    0.06603
 35 O    -0.00012   -0.07823   -0.39097
 36 O    -0.00000   -0.03527    0.11321
 37 Sn   -0.00122   -0.04457   -0.05698
 38 Sn    0.00065    0.08564   -0.23621
 39 O    -0.09700   -0.05616    0.10178
 40 O     0.09749   -0.05683    0.10109
 41 O    -0.00243    0.01636    0.12582
 42 O     0.00149   -0.15391    0.31904
 43 Sn   -0.13660    1.28056   -1.22169
 44 Sn    0.03727    0.10063   -0.14633
 45 O     0.45467   -0.14798    0.28503
 46 O    -0.53442   -0.04152    0.13916
 47 O     0.02062   -0.40152    0.39798
 48 O    -0.00000   -0.00253    1.42307
 49 Sn    0.00000    0.01147   -2.43992
 50 Sn   -0.00000   -0.00849    1.39912
 51 O    -2.40125    0.02276   -0.71291
 52 O     2.40126    0.02276   -0.71291
 53 O    -0.00000    0.00705    0.07569
 54 O     0.00002    0.00354    0.40091
 55 Sn    0.00001    0.01833    0.66237
 56 Sn    0.00002    0.05336    0.02930
 57 O    -0.98519   -0.01212    0.09286
 58 O     0.98510   -0.01212    0.09281
 59 O    -0.00013    0.04485   -0.30162
 60 O     0.00000    0.01848    0.10783
 61 Sn   -0.00008    0.00094   -0.15411
 62 Sn    0.00067   -0.09812   -0.22445
 63 O    -0.03612    0.00298    0.06182
 64 O     0.03599    0.00298    0.06160
 65 O    -0.00242   -0.01349    0.12631
 66 O     0.00147    0.15366    0.30071
 67 Sn   -0.00803    0.00229   -0.59290
 68 Sn    0.03789   -0.08876   -0.14273
 69 O     0.13151   -0.00453    0.06671
 70 O    -0.13066   -0.00432    0.07142
 71 O     0.02098    0.38132    0.40901
 72 N    -0.13386   -0.01165   -0.04545
 73 N    -0.01582   -0.01936    0.04014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.050924    1.594487   25.592018    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  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      3.026964    1.610248   24.336603    ( 0.0000,  0.0000,  0.0000)
  73 N      2.069487    1.597131   24.973089    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:16:54  -2.52   +inf  -449.657998    4      1      
iter:   2  00:22:29  -3.35  -3.37  -449.655803    3      1      
iter:   3  00:28:03  -3.59  -3.58  -449.651248    4      1      
iter:   4  00:33:38  -4.03  -3.74  -449.651630    3      1      
iter:   5  00:39:13  -4.61  -3.84  -449.648676    2      1      
iter:   6  00:44:46  -4.82  -4.11  -449.648369    3      1      
iter:   7  00:50:19  -4.97  -4.19  -449.649352    3      1      
iter:   8  00:55:52  -5.51  -4.39  -449.649197    2      1      
iter:   9  01:01:25  -5.77  -4.45  -449.648897    2      1      
iter:  10  01:06:57  -6.08  -4.67  -449.648884    2      1      
iter:  11  01:12:25  -6.42  -4.72  -449.649107    2      1      
iter:  12  01:17:36  -6.91  -4.91  -449.648971    2      1      
iter:  13  01:22:44  -7.19  -5.06  -449.648942    2      1      
iter:  14  01:27:49  -7.30  -5.15  -449.648843    2      1      
iter:  15  01:32:57  -7.46  -5.30  -449.648911    2      1      

Converged after 15 iterations.

Dipole moment: (-59.299278, -43.545396, 0.740991) |e|*Ang

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

Kinetic:       +778.478118
Potential:     -737.256433
External:        +0.000000
XC:            -509.776171
Entropy (-ST):   -0.258203
Local:          +19.034676
--------------------------
Free energy:   -449.778013
Extrapolated:  -449.648911

Fermi level: -5.83599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.17637    0.21507
  0   316     -6.17580    0.21503
  0   317     -6.02923    0.19411
  0   318     -5.85394    0.12106

  1   315     -6.17680    0.43020
  1   316     -6.17548    0.43002
  1   317     -6.02675    0.38700
  1   318     -5.51647    0.01749



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.42015
  1 Sn    0.00000    0.00490   -2.47452
  2 Sn   -0.00000    0.01014    1.40381
  3 O    -2.37948   -0.00058   -0.69668
  4 O     2.37948   -0.00058   -0.69667
  5 O     0.00001   -0.00775    0.06527
  6 O    -0.00000   -0.00290    0.40325
  7 Sn   -0.00005   -0.00528    0.63410
  8 Sn    0.00012    0.00505    0.26190
  9 O    -0.92965    0.06967    0.06592
 10 O     0.92967    0.06966    0.06596
 11 O    -0.00004   -0.01294   -0.22426
 12 O    -0.00120   -0.00063    0.14511
 13 Sn    0.00001    0.07325   -0.06535
 14 Sn    0.00039    0.00762   -0.95093
 15 O    -0.09963    0.05585    0.10804
 16 O     0.10172    0.05554    0.10716
 17 O     0.06154   -0.01261   -0.16379
 18 O    -0.00089    0.00280    1.07061
 19 Sn   -0.14020   -1.25320   -1.19485
 20 Ir    0.08866    0.04167   -0.07898
 21 O     0.43275    0.13799    0.29143
 22 O    -0.51289    0.02094    0.11878
 23 O     0.20474   -0.03015    0.39010
 24 O    -0.00000    0.00041    1.38375
 25 Sn    0.00000   -0.01641   -2.43670
 26 Sn   -0.00000   -0.00147    1.36010
 27 O    -2.40175   -0.02209   -0.71401
 28 O     2.40175   -0.02209   -0.71400
 29 O     0.00000   -0.00036    0.02461
 30 O     0.00001   -0.00038    0.45078
 31 Sn   -0.00005   -0.01127    0.64197
 32 Sn   -0.00001   -0.07498   -0.00576
 33 O    -0.98886   -0.07994    0.06583
 34 O     0.98888   -0.07993    0.06588
 35 O    -0.00008   -0.07827   -0.39117
 36 O    -0.00004   -0.03530    0.11288
 37 Sn    0.00021   -0.04509   -0.05581
 38 Sn    0.00027    0.08563   -0.23506
 39 O    -0.09629   -0.05690    0.10169
 40 O     0.09854   -0.05650    0.10081
 41 O    -0.00237    0.01645    0.12506
 42 O     0.00124   -0.15394    0.31849
 43 Sn   -0.13561    1.28097   -1.22090
 44 Sn    0.03610    0.09963   -0.14338
 45 O     0.45612   -0.14860    0.28796
 46 O    -0.53637   -0.03273    0.11989
 47 O     0.02063   -0.40157    0.39697
 48 O    -0.00000   -0.00252    1.42323
 49 Sn    0.00000    0.01147   -2.43983
 50 Sn   -0.00000   -0.00848    1.39920
 51 O    -2.40131    0.02276   -0.71314
 52 O     2.40131    0.02276   -0.71314
 53 O     0.00000    0.00704    0.07535
 54 O     0.00001    0.00352    0.40064
 55 Sn    0.00003    0.01833    0.66266
 56 Sn   -0.00001    0.05346    0.02969
 57 O    -0.98520   -0.01212    0.09274
 58 O     0.98514   -0.01212    0.09268
 59 O    -0.00009    0.04488   -0.30184
 60 O    -0.00004    0.01851    0.10753
 61 Sn   -0.00002    0.00087   -0.15336
 62 Sn    0.00028   -0.09810   -0.22336
 63 O    -0.03612    0.00299    0.06160
 64 O     0.03593    0.00300    0.06140
 65 O    -0.00240   -0.01352    0.12578
 66 O     0.00122    0.15380    0.30027
 67 Sn   -0.00810    0.00226   -0.59068
 68 Sn    0.03694   -0.08823   -0.13973
 69 O     0.13116   -0.00444    0.06656
 70 O    -0.13022   -0.00420    0.07145
 71 O     0.02100    0.38142    0.40796
 72 N    -0.19041   -0.04269   -0.03309
 73 N     0.14049    0.01368   -0.06577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.034157    1.592714   25.621929    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.987738    1.611950   24.328961    ( 0.0000,  0.0000,  0.0000)
  73 N      2.038698    1.596073   24.976620    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:42:59  -2.07   +inf  -449.688434    4      1      
iter:   2  01:48:34  -2.92  -3.20  -449.673198    3      1      
iter:   3  01:54:10  -3.06  -3.40  -449.661212    4      1      
iter:   4  01:59:45  -3.73  -3.50  -449.654758    3      1      
iter:   5  02:05:21  -4.16  -3.69  -449.652907    3      1      
iter:   6  02:10:55  -4.33  -3.88  -449.651690    3      1      
iter:   7  02:16:28  -4.49  -3.98  -449.653417    3      1      
iter:   8  02:22:02  -5.02  -4.22  -449.653241    2      1      
iter:   9  02:27:35  -5.44  -4.28  -449.652507    2      1      
iter:  10  02:33:05  -5.48  -4.48  -449.652654    3      1      
iter:  11  02:38:35  -6.26  -4.58  -449.652877    2      1      
iter:  12  02:44:04  -6.63  -4.69  -449.652863    2      1      
iter:  13  02:49:14  -6.53  -4.81  -449.652893    3      1      
iter:  14  02:54:23  -6.56  -4.90  -449.652731    2      1      
iter:  15  02:59:32  -7.09  -5.19  -449.652748    2      1      
iter:  16  03:04:40  -7.51  -5.24  -449.652788    2      1      

Converged after 16 iterations.

Dipole moment: (-59.322313, -43.533443, 0.721150) |e|*Ang

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

Kinetic:       +778.092275
Potential:     -736.928640
External:        +0.000000
XC:            -509.734652
Entropy (-ST):   -0.257122
Local:          +19.046789
--------------------------
Free energy:   -449.781349
Extrapolated:  -449.652788

Fermi level: -5.85266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.19269    0.21505
  0   316     -6.19212    0.21501
  0   317     -6.04880    0.19482
  0   318     -5.87015    0.12080

  1   315     -6.19332    0.43018
  1   316     -6.19181    0.42997
  1   317     -6.04590    0.38823
  1   318     -5.53256    0.01739



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.42028
  1 Sn    0.00000    0.00490   -2.47422
  2 Sn    0.00000    0.01014    1.40406
  3 O    -2.37958   -0.00059   -0.69682
  4 O     2.37958   -0.00058   -0.69681
  5 O     0.00002   -0.00775    0.06482
  6 O    -0.00001   -0.00290    0.40280
  7 Sn    0.00001   -0.00524    0.63467
  8 Sn   -0.00010    0.00506    0.26309
  9 O    -0.92963    0.06965    0.06568
 10 O     0.92961    0.06950    0.06565
 11 O     0.00001   -0.01292   -0.22474
 12 O    -0.00209   -0.00052    0.14412
 13 Sn    0.00272    0.07465   -0.06333
 14 Sn   -0.00089    0.00753   -0.95075
 15 O    -0.09855    0.05729    0.10791
 16 O     0.10385    0.05506    0.10665
 17 O     0.08974   -0.01416   -0.15803
 18 O    -0.00190    0.00272    1.07316
 19 Sn   -0.13778   -1.25724   -1.19452
 20 Ir   -0.07891    0.04585    0.00673
 21 O     0.43380    0.13850    0.29719
 22 O    -0.51422    0.00650    0.08522
 23 O     0.27856   -0.04950    0.29908
 24 O    -0.00000    0.00041    1.38389
 25 Sn    0.00000   -0.01641   -2.43640
 26 Sn    0.00000   -0.00147    1.36031
 27 O    -2.40186   -0.02208   -0.71415
 28 O     2.40186   -0.02208   -0.71414
 29 O     0.00001   -0.00033    0.02421
 30 O    -0.00001   -0.00034    0.45038
 31 Sn    0.00000   -0.01132    0.64253
 32 Sn   -0.00007   -0.07514   -0.00513
 33 O    -0.98883   -0.07992    0.06559
 34 O     0.98881   -0.07977    0.06556
 35 O    -0.00001   -0.07832   -0.39151
 36 O    -0.00012   -0.03541    0.11245
 37 Sn    0.00293   -0.04631   -0.05389
 38 Sn   -0.00039    0.08583   -0.23351
 39 O    -0.09510   -0.05839    0.10157
 40 O     0.10056   -0.05604    0.10032
 41 O    -0.00224    0.01643    0.12403
 42 O     0.00083   -0.15439    0.31696
 43 Sn   -0.13308    1.28497   -1.22064
 44 Sn    0.03436    0.09870   -0.14062
 45 O     0.45743   -0.14896    0.29252
 46 O    -0.53898   -0.01645    0.08432
 47 O     0.02086   -0.40141    0.39384
 48 O    -0.00001   -0.00252    1.42336
 49 Sn    0.00000    0.01146   -2.43954
 50 Sn    0.00000   -0.00848    1.39942
 51 O    -2.40141    0.02275   -0.71328
 52 O     2.40142    0.02275   -0.71328
 53 O     0.00001    0.00701    0.07495
 54 O    -0.00001    0.00348    0.40023
 55 Sn    0.00009    0.01835    0.66323
 56 Sn   -0.00007    0.05361    0.03033
 57 O    -0.98520   -0.01212    0.09254
 58 O     0.98517   -0.01212    0.09246
 59 O    -0.00002    0.04491   -0.30222
 60 O    -0.00011    0.01861    0.10709
 61 Sn    0.00009    0.00087   -0.15219
 62 Sn   -0.00039   -0.09820   -0.22186
 63 O    -0.03603    0.00298    0.06113
 64 O     0.03573    0.00299    0.06098
 65 O    -0.00229   -0.01357    0.12487
 66 O     0.00081    0.15431    0.29876
 67 Sn   -0.00797    0.00227   -0.58775
 68 Sn    0.03531   -0.08740   -0.13675
 69 O     0.13044   -0.00444    0.06519
 70 O    -0.12933   -0.00418    0.07046
 71 O     0.02126    0.38127    0.40477
 72 N     0.06486   -0.03976    0.00247
 73 N     0.08111    0.02614   -0.01810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.034268    1.592009   25.621100    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.987447    1.610719   24.327313    ( 0.0000,  0.0000,  0.0000)
  73 N      2.037493    1.596343   24.973885    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:14:41  -4.46   +inf  -449.652678    2      1      
iter:   2  03:20:15  -5.24  -4.40  -449.652294    3      1      
iter:   3  03:25:49  -5.73  -4.53  -449.652466    2      1      
iter:   4  03:31:22  -5.85  -4.69  -449.652654    2      1      
iter:   5  03:36:57  -6.32  -4.84  -449.652539    2      1      
iter:   6  03:42:32  -6.48  -5.04  -449.652475    2      1      
iter:   7  03:48:03  -6.68  -5.08  -449.652631    2      1      
iter:   8  03:53:32  -7.25  -5.20  -449.652588    2      1      
iter:   9  03:59:02  -7.67  -5.40  -449.652585    2      1      

Converged after 9 iterations.

Dipole moment: (-59.322641, -43.533195, 0.719683) |e|*Ang

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

Kinetic:       +778.114923
Potential:     -736.944646
External:        +0.000000
XC:            -509.743094
Entropy (-ST):   -0.256903
Local:          +19.048683
--------------------------
Free energy:   -449.781037
Extrapolated:  -449.652585

Fermi level: -5.85393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.19404    0.21505
  0   316     -6.19346    0.21501
  0   317     -6.05019    0.19485
  0   318     -5.87129    0.12073

  1   315     -6.19461    0.43019
  1   316     -6.19316    0.42998
  1   317     -6.04724    0.38826
  1   318     -5.53368    0.01736



Forces in eV/Ang:
  0 O    -0.00001    0.00216    1.42029
  1 Sn    0.00000    0.00491   -2.47408
  2 Sn    0.00000    0.01014    1.40416
  3 O    -2.37967   -0.00059   -0.69707
  4 O     2.37967   -0.00058   -0.69706
  5 O     0.00002   -0.00775    0.06444
  6 O    -0.00001   -0.00290    0.40254
  7 Sn    0.00000   -0.00521    0.63483
  8 Sn   -0.00009    0.00505    0.26353
  9 O    -0.92962    0.06959    0.06561
 10 O     0.92959    0.06944    0.06559
 11 O    -0.00001   -0.01292   -0.22478
 12 O    -0.00195   -0.00056    0.14331
 13 Sn    0.00259    0.07608   -0.06275
 14 Sn   -0.00076    0.00756   -0.95079
 15 O    -0.09886    0.05727    0.10803
 16 O     0.10413    0.05504    0.10662
 17 O     0.08904   -0.01356   -0.16239
 18 O    -0.00189    0.00275    1.07318
 19 Sn   -0.14142   -1.25735   -1.19322
 20 Ir   -0.07180    0.04500   -0.00447
 21 O     0.43451    0.13927    0.29893
 22 O    -0.51469    0.00333    0.07975
 23 O     0.28218   -0.04888    0.30019
 24 O    -0.00000    0.00041    1.38390
 25 Sn    0.00000   -0.01641   -2.43625
 26 Sn    0.00000   -0.00147    1.36040
 27 O    -2.40195   -0.02208   -0.71440
 28 O     2.40195   -0.02208   -0.71439
 29 O     0.00001   -0.00032    0.02384
 30 O    -0.00001   -0.00032    0.45013
 31 Sn    0.00000   -0.01135    0.64269
 32 Sn   -0.00007   -0.07522   -0.00505
 33 O    -0.98882   -0.07986    0.06553
 34 O     0.98880   -0.07971    0.06550
 35 O    -0.00002   -0.07830   -0.39156
 36 O    -0.00011   -0.03538    0.11251
 37 Sn    0.00278   -0.04785   -0.05328
 38 Sn   -0.00038    0.08571   -0.23368
 39 O    -0.09545   -0.05834    0.10170
 40 O     0.10087   -0.05601    0.10031
 41 O    -0.00228    0.01650    0.12418
 42 O     0.00088   -0.15450    0.31672
 43 Sn   -0.13638    1.28488   -1.21867
 44 Sn    0.03451    0.09843   -0.13866
 45 O     0.45766   -0.15014    0.29509
 46 O    -0.53837   -0.01530    0.08114
 47 O     0.02080   -0.40263    0.39510
 48 O    -0.00000   -0.00251    1.42338
 49 Sn    0.00000    0.01147   -2.43940
 50 Sn    0.00000   -0.00848    1.39951
 51 O    -2.40150    0.02275   -0.71353
 52 O     2.40151    0.02275   -0.71352
 53 O     0.00001    0.00700    0.07458
 54 O    -0.00001    0.00347    0.39998
 55 Sn    0.00009    0.01834    0.66337
 56 Sn   -0.00007    0.05369    0.03042
 57 O    -0.98524   -0.01212    0.09251
 58 O     0.98521   -0.01212    0.09243
 59 O    -0.00002    0.04489   -0.30225
 60 O    -0.00011    0.01858    0.10714
 61 Sn    0.00007    0.00089   -0.15222
 62 Sn   -0.00036   -0.09811   -0.22199
 63 O    -0.03606    0.00297    0.06118
 64 O     0.03575    0.00299    0.06102
 65 O    -0.00232   -0.01366    0.12496
 66 O     0.00087    0.15438    0.29855
 67 Sn   -0.00815    0.00236   -0.58684
 68 Sn    0.03542   -0.08720   -0.13533
 69 O     0.13046   -0.00440    0.06529
 70 O    -0.12934   -0.00416    0.07052
 71 O     0.02116    0.38251    0.40592
 72 N     0.08318   -0.01434    0.04706
 73 N     0.11658    0.01665    0.01554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.039520    1.590888   25.612008    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.999021    1.608832   24.328756    ( 0.0000,  0.0000,  0.0000)
  73 N      2.045885    1.597216   24.970429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:16:02  -3.12   +inf  -449.659971    3      1      
iter:   2  04:21:38  -3.95  -3.54  -449.653697    2      1      
iter:   3  04:27:14  -4.28  -3.75  -449.652689    3      1      
iter:   4  04:32:49  -4.48  -3.93  -449.650893    3      1      
iter:   5  04:38:27  -5.14  -4.12  -449.652185    2      1      
iter:   6  04:44:03  -5.31  -4.36  -449.652288    3      1      
iter:   7  04:49:38  -5.59  -4.45  -449.651756    3      1      
iter:   8  04:55:12  -6.15  -4.58  -449.651874    2      1      
iter:   9  05:00:46  -6.35  -4.64  -449.651875    2      1      
iter:  10  05:06:19  -6.37  -4.84  -449.652044    2      1      
iter:  11  05:11:51  -6.82  -4.91  -449.651824    2      1      
iter:  12  05:16:59  -7.24  -5.10  -449.651889    2      1      
iter:  13  05:22:06  -7.61  -5.22  -449.651960    2      1      

Converged after 13 iterations.

Dipole moment: (-59.314835, -43.536941, 0.725087) |e|*Ang

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

Kinetic:       +778.274018
Potential:     -737.075096
External:        +0.000000
XC:            -509.767458
Entropy (-ST):   -0.257147
Local:          +19.045150
--------------------------
Free energy:   -449.780533
Extrapolated:  -449.651960

Fermi level: -5.84948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.18951    0.21505
  0   316     -6.18893    0.21501
  0   317     -6.04502    0.19468
  0   318     -5.86698    0.12081

  1   315     -6.19024    0.43020
  1   316     -6.18862    0.42997
  1   317     -6.04221    0.38798
  1   318     -5.52943    0.01740



Forces in eV/Ang:
  0 O    -0.00001    0.00216    1.41970
  1 Sn    0.00000    0.00491   -2.47443
  2 Sn    0.00000    0.01014    1.40392
  3 O    -2.37947   -0.00059   -0.69667
  4 O     2.37947   -0.00059   -0.69666
  5 O     0.00002   -0.00775    0.06499
  6 O    -0.00001   -0.00290    0.40279
  7 Sn   -0.00002   -0.00520    0.63478
  8 Sn   -0.00000    0.00504    0.26372
  9 O    -0.92954    0.06955    0.06565
 10 O     0.92953    0.06944    0.06563
 11 O    -0.00003   -0.01292   -0.22467
 12 O    -0.00182   -0.00061    0.14274
 13 Sn    0.00163    0.07644   -0.06293
 14 Sn   -0.00039    0.00758   -0.95101
 15 O    -0.09915    0.05681    0.10808
 16 O     0.10378    0.05498    0.10655
 17 O     0.08345   -0.01281   -0.16829
 18 O    -0.00188    0.00278    1.07247
 19 Sn   -0.14240   -1.25589   -1.19189
 20 Ir   -0.02357    0.04293   -0.02480
 21 O     0.43480    0.13869    0.29821
 22 O    -0.51439    0.00744    0.09062
 23 O     0.26529   -0.04308    0.30640
 24 O    -0.00000    0.00041    1.38331
 25 Sn    0.00000   -0.01642   -2.43661
 26 Sn    0.00000   -0.00148    1.36017
 27 O    -2.40175   -0.02208   -0.71400
 28 O     2.40175   -0.02208   -0.71399
 29 O     0.00001   -0.00032    0.02436
 30 O    -0.00000   -0.00032    0.45036
 31 Sn   -0.00002   -0.01136    0.64264
 32 Sn   -0.00005   -0.07525   -0.00497
 33 O    -0.98876   -0.07982    0.06557
 34 O     0.98874   -0.07971    0.06554
 35 O    -0.00003   -0.07825   -0.39152
 36 O    -0.00009   -0.03532    0.11254
 37 Sn    0.00177   -0.04832   -0.05349
 38 Sn   -0.00020    0.08557   -0.23420
 39 O    -0.09583   -0.05783    0.10174
 40 O     0.10056   -0.05595    0.10026
 41 O    -0.00244    0.01654    0.12445
 42 O     0.00103   -0.15434    0.31709
 43 Sn   -0.13735    1.28350   -1.21784
 44 Sn    0.03525    0.09909   -0.13720
 45 O     0.45750   -0.14999    0.29505
 46 O    -0.53672   -0.02183    0.09370
 47 O     0.02059   -0.40282    0.39717
 48 O    -0.00000   -0.00251    1.42279
 49 Sn    0.00000    0.01147   -2.43977
 50 Sn    0.00000   -0.00848    1.39927
 51 O    -2.40131    0.02276   -0.71313
 52 O     2.40131    0.02276   -0.71313
 53 O     0.00001    0.00700    0.07510
 54 O    -0.00000    0.00346    0.40022
 55 Sn    0.00007    0.01834    0.66324
 56 Sn   -0.00005    0.05373    0.03050
 57 O    -0.98520   -0.01212    0.09254
 58 O     0.98516   -0.01212    0.09245
 59 O    -0.00004    0.04486   -0.30220
 60 O    -0.00009    0.01852    0.10715
 61 Sn    0.00002    0.00095   -0.15252
 62 Sn   -0.00018   -0.09799   -0.22247
 63 O    -0.03610    0.00296    0.06132
 64 O     0.03582    0.00297    0.06113
 65 O    -0.00245   -0.01374    0.12504
 66 O     0.00103    0.15411    0.29884
 67 Sn   -0.00832    0.00242   -0.58634
 68 Sn    0.03602   -0.08729   -0.13351
 69 O     0.13053   -0.00440    0.06669
 70 O    -0.12944   -0.00416    0.07175
 71 O     0.02095    0.38289    0.40799
 72 N    -0.05611   -0.01463   -0.03336
 73 N     0.11448    0.00336    0.04558

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.036673    1.589677   25.618276    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.991215    1.608976   24.327218    ( 0.0000,  0.0000,  0.0000)
  73 N      2.040215    1.597090   24.971485    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:32:08  -3.48   +inf  -449.652960    3      1      
iter:   2  05:37:44  -4.31  -3.83  -449.653665    3      1      
iter:   3  05:43:19  -4.49  -4.05  -449.653541    3      1      
iter:   4  05:48:54  -4.98  -4.20  -449.653713    2      1      
iter:   5  05:54:29  -5.54  -4.30  -449.652751    2      1      
iter:   6  06:00:04  -5.76  -4.57  -449.652735    3      1      
iter:   7  06:05:37  -5.91  -4.68  -449.653038    2      1      
iter:   8  06:11:03  -6.46  -4.85  -449.652994    2      1      
iter:   9  06:16:10  -6.69  -4.92  -449.652885    2      1      
iter:  10  06:21:17  -7.00  -5.14  -449.652898    2      1      
iter:  11  06:26:25  -7.28  -5.20  -449.652972    2      1      
iter:  12  06:31:32  -7.84  -5.37  -449.652919    2      1      

Converged after 12 iterations.

Dipole moment: (-59.318674, -43.534538, 0.720647) |e|*Ang

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

Kinetic:       +778.227406
Potential:     -737.035548
External:        +0.000000
XC:            -509.763114
Entropy (-ST):   -0.256926
Local:          +19.046800
--------------------------
Free energy:   -449.781383
Extrapolated:  -449.652919

Fermi level: -5.85321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.19315    0.21504
  0   316     -6.19258    0.21500
  0   317     -6.04934    0.19482
  0   318     -5.87052    0.12070

  1   315     -6.19398    0.43020
  1   316     -6.19227    0.42996
  1   317     -6.04642    0.38821
  1   318     -5.53293    0.01736



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.42029
  1 Sn    0.00000    0.00491   -2.47406
  2 Sn    0.00000    0.01014    1.40419
  3 O    -2.37963   -0.00059   -0.69695
  4 O     2.37964   -0.00059   -0.69694
  5 O     0.00002   -0.00775    0.06456
  6 O    -0.00001   -0.00290    0.40253
  7 Sn    0.00001   -0.00520    0.63484
  8 Sn   -0.00009    0.00504    0.26381
  9 O    -0.92958    0.06955    0.06551
 10 O     0.92956    0.06942    0.06549
 11 O    -0.00001   -0.01292   -0.22490
 12 O    -0.00188   -0.00059    0.14272
 13 Sn    0.00254    0.07686   -0.06248
 14 Sn   -0.00074    0.00753   -0.95108
 15 O    -0.09905    0.05711    0.10785
 16 O     0.10411    0.05503    0.10650
 17 O     0.08629   -0.01317   -0.16606
 18 O    -0.00176    0.00277    1.07214
 19 Sn   -0.14160   -1.25798   -1.19293
 20 Ir   -0.05296    0.04381   -0.01413
 21 O     0.43440    0.13861    0.29748
 22 O    -0.51511    0.00422    0.08154
 23 O     0.28843   -0.05054    0.28919
 24 O    -0.00000    0.00041    1.38389
 25 Sn    0.00000   -0.01642   -2.43624
 26 Sn    0.00000   -0.00147    1.36042
 27 O    -2.40191   -0.02208   -0.71427
 28 O     2.40191   -0.02208   -0.71427
 29 O     0.00001   -0.00031    0.02397
 30 O    -0.00001   -0.00032    0.45011
 31 Sn    0.00000   -0.01136    0.64270
 32 Sn   -0.00007   -0.07525   -0.00500
 33 O    -0.98879   -0.07982    0.06543
 34 O     0.98877   -0.07968    0.06541
 35 O    -0.00002   -0.07827   -0.39167
 36 O    -0.00011   -0.03537    0.11248
 37 Sn    0.00268   -0.04865   -0.05313
 38 Sn   -0.00035    0.08565   -0.23393
 39 O    -0.09569   -0.05813    0.10152
 40 O     0.10086   -0.05599    0.10021
 41 O    -0.00233    0.01649    0.12431
 42 O     0.00094   -0.15454    0.31660
 43 Sn   -0.13646    1.28547   -1.21874
 44 Sn    0.03496    0.09891   -0.13961
 45 O     0.45693   -0.14994    0.29433
 46 O    -0.53742   -0.01848    0.08452
 47 O     0.02085   -0.40233    0.39470
 48 O    -0.00000   -0.00252    1.42337
 49 Sn    0.00000    0.01147   -2.43939
 50 Sn    0.00000   -0.00848    1.39953
 51 O    -2.40147    0.02276   -0.71340
 52 O     2.40147    0.02276   -0.71339
 53 O     0.00001    0.00699    0.07471
 54 O    -0.00001    0.00345    0.39997
 55 Sn    0.00009    0.01835    0.66339
 56 Sn   -0.00007    0.05373    0.03047
 57 O    -0.98524   -0.01212    0.09244
 58 O     0.98520   -0.01212    0.09236
 59 O    -0.00003    0.04486   -0.30236
 60 O    -0.00011    0.01856    0.10708
 61 Sn    0.00004    0.00096   -0.15232
 62 Sn   -0.00033   -0.09802   -0.22220
 63 O    -0.03603    0.00296    0.06110
 64 O     0.03574    0.00296    0.06093
 65 O    -0.00234   -0.01373    0.12489
 66 O     0.00095    0.15432    0.29831
 67 Sn   -0.00817    0.00242   -0.58737
 68 Sn    0.03578   -0.08711   -0.13593
 69 O     0.13038   -0.00448    0.06502
 70 O    -0.12930   -0.00424    0.07025
 71 O     0.02121    0.38223    0.40544
 72 N     0.07074    0.00147    0.01677
 73 N     0.03787   -0.00738    0.09263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.031156    1.584209   25.632567    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.974152    1.608305   24.323703    ( 0.0000,  0.0000,  0.0000)
  73 N      2.026801    1.596842   24.973020    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:30  -2.76   +inf  -449.656659    3      1      
iter:   2  06:47:00  -3.60  -3.52  -449.656198    3      1      
iter:   3  06:52:31  -3.79  -3.75  -449.654832    3      1      
iter:   4  06:58:06  -4.33  -3.89  -449.654631    3      1      
iter:   5  07:03:41  -4.81  -3.97  -449.652610    2      1      
iter:   6  07:09:17  -5.05  -4.21  -449.652479    3      1      
iter:   7  07:14:52  -5.19  -4.33  -449.653185    2      1      
iter:   8  07:20:27  -5.76  -4.54  -449.653090    2      1      
iter:   9  07:26:04  -5.95  -4.60  -449.652755    2      1      
iter:  10  07:31:38  -6.44  -4.77  -449.652936    2      1      
iter:  11  07:36:55  -6.68  -4.88  -449.652925    2      1      
iter:  12  07:42:04  -6.90  -5.15  -449.652939    2      1      
iter:  13  07:47:13  -7.54  -5.20  -449.652847    2      1      

Converged after 13 iterations.

Dipole moment: (-59.327535, -43.530676, 0.712813) |e|*Ang

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

Kinetic:       +778.095945
Potential:     -736.921334
External:        +0.000000
XC:            -509.751639
Entropy (-ST):   -0.256686
Local:          +19.052525
--------------------------
Free energy:   -449.781190
Extrapolated:  -449.652847

Fermi level: -5.86005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.19944    0.21500
  0   316     -6.19887    0.21496
  0   317     -6.05715    0.19505
  0   318     -5.87705    0.12053

  1   315     -6.20127    0.43026
  1   316     -6.19855    0.42988
  1   317     -6.05390    0.38853
  1   318     -5.53941    0.01730



Forces in eV/Ang:
  0 O    -0.00001    0.00218    1.42009
  1 Sn    0.00000    0.00491   -2.47415
  2 Sn    0.00000    0.01014    1.40401
  3 O    -2.37968   -0.00059   -0.69674
  4 O     2.37968   -0.00059   -0.69674
  5 O     0.00002   -0.00775    0.06477
  6 O    -0.00002   -0.00290    0.40261
  7 Sn    0.00003   -0.00518    0.63495
  8 Sn   -0.00020    0.00505    0.26441
  9 O    -0.92948    0.06953    0.06550
 10 O     0.92944    0.06933    0.06545
 11 O     0.00003   -0.01291   -0.22499
 12 O    -0.00231   -0.00054    0.14211
 13 Sn    0.00395    0.07755   -0.06164
 14 Sn   -0.00136    0.00744   -0.95135
 15 O    -0.09847    0.05760    0.10766
 16 O     0.10502    0.05458    0.10614
 17 O     0.09921   -0.01418   -0.16426
 18 O    -0.00213    0.00273    1.06994
 19 Sn   -0.14017   -1.26048   -1.19336
 20 Ir   -0.13148    0.04790    0.02115
 21 O     0.43439    0.13806    0.29885
 22 O    -0.51565   -0.00331    0.06574
 23 O     0.29721   -0.03066    0.27403
 24 O    -0.00001    0.00041    1.38370
 25 Sn    0.00000   -0.01642   -2.43633
 26 Sn    0.00000   -0.00147    1.36023
 27 O    -2.40196   -0.02207   -0.71407
 28 O     2.40196   -0.02208   -0.71406
 29 O     0.00001   -0.00030    0.02419
 30 O    -0.00001   -0.00030    0.45022
 31 Sn    0.00003   -0.01139    0.64279
 32 Sn   -0.00010   -0.07532   -0.00470
 33 O    -0.98869   -0.07979    0.06542
 34 O     0.98865   -0.07959    0.06537
 35 O     0.00001   -0.07829   -0.39170
 36 O    -0.00014   -0.03540    0.11233
 37 Sn    0.00403   -0.04925   -0.05245
 38 Sn   -0.00068    0.08574   -0.23328
 39 O    -0.09506   -0.05862    0.10136
 40 O     0.10168   -0.05557    0.09992
 41 O    -0.00227    0.01656    0.12390
 42 O     0.00074   -0.15479    0.31605
 43 Sn   -0.13453    1.28781   -1.21934
 44 Sn    0.03429    0.09887   -0.13900
 45 O     0.45625   -0.15006    0.29600
 46 O    -0.53700   -0.01255    0.06850
 47 O     0.02104   -0.40136    0.39340
 48 O    -0.00001   -0.00253    1.42319
 49 Sn    0.00000    0.01147   -2.43948
 50 Sn    0.00000   -0.00848    1.39934
 51 O    -2.40152    0.02275   -0.71319
 52 O     2.40152    0.02275   -0.71319
 53 O     0.00001    0.00698    0.07494
 54 O    -0.00001    0.00343    0.40008
 55 Sn    0.00012    0.01836    0.66351
 56 Sn   -0.00010    0.05380    0.03080
 57 O    -0.98516   -0.01213    0.09246
 58 O     0.98514   -0.01212    0.09237
 59 O     0.00000    0.04486   -0.30241
 60 O    -0.00015    0.01859    0.10690
 61 Sn    0.00010    0.00102   -0.15182
 62 Sn   -0.00067   -0.09801   -0.22153
 63 O    -0.03600    0.00293    0.06092
 64 O     0.03565    0.00294    0.06079
 65 O    -0.00228   -0.01394    0.12440
 66 O     0.00080    0.15450    0.29772
 67 Sn   -0.00807    0.00255   -0.58642
 68 Sn    0.03511   -0.08687   -0.13510
 69 O     0.13006   -0.00449    0.06426
 70 O    -0.12892   -0.00420    0.06971
 71 O     0.02150    0.38158    0.40400
 72 N     0.11399    0.02635    0.02464
 73 N     0.05731   -0.01711    0.08232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.029909    1.580262   25.639033    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.967393    1.608130   24.322340    ( 0.0000,  0.0000,  0.0000)
  73 N      2.021997    1.596580   24.974504    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:57:11  -3.51   +inf  -449.653989    3      1      
iter:   2  08:02:50  -4.32  -3.91  -449.653497    3      1      
iter:   3  08:08:26  -4.70  -4.10  -449.654390    2      1      
iter:   4  08:14:00  -4.90  -4.17  -449.654003    3      1      
iter:   5  08:19:35  -5.53  -4.41  -449.653324    2      1      
iter:   6  08:25:04  -5.73  -4.60  -449.653219    2      1      
iter:   7  08:30:34  -5.97  -4.70  -449.653588    2      1      
iter:   8  08:36:06  -6.43  -4.92  -449.653562    2      1      
iter:   9  08:41:38  -6.69  -4.98  -449.653399    2      1      
iter:  10  08:47:09  -7.31  -5.14  -449.653467    2      1      
iter:  11  08:52:25  -7.42  -5.26  -449.653458    2      1      

Converged after 11 iterations.

Dipole moment: (-59.330289, -43.529828, 0.709798) |e|*Ang

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

Kinetic:       +778.045257
Potential:     -736.875157
External:        +0.000000
XC:            -509.750254
Entropy (-ST):   -0.256492
Local:          +19.054942
--------------------------
Free energy:   -449.781704
Extrapolated:  -449.653458

Fermi level: -5.86240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.20204    0.21502
  0   316     -6.20147    0.21498
  0   317     -6.05975    0.19511
  0   318     -5.87947    0.12057

  1   315     -6.20366    0.43026
  1   316     -6.20116    0.42992
  1   317     -6.05636    0.38858
  1   318     -5.54179    0.01730



Forces in eV/Ang:
  0 O    -0.00001    0.00216    1.42032
  1 Sn    0.00000    0.00491   -2.47399
  2 Sn    0.00000    0.01013    1.40419
  3 O    -2.37969   -0.00059   -0.69684
  4 O     2.37969   -0.00059   -0.69684
  5 O     0.00002   -0.00775    0.06458
  6 O    -0.00002   -0.00290    0.40236
  7 Sn    0.00004   -0.00516    0.63511
  8 Sn   -0.00023    0.00505    0.26456
  9 O    -0.92953    0.06954    0.06538
 10 O     0.92948    0.06931    0.06531
 11 O     0.00002   -0.01289   -0.22519
 12 O    -0.00239   -0.00049    0.14190
 13 Sn    0.00441    0.07760   -0.06130
 14 Sn   -0.00158    0.00734   -0.95048
 15 O    -0.09825    0.05789    0.10767
 16 O     0.10533    0.05452    0.10599
 17 O     0.10370   -0.01506   -0.16296
 18 O    -0.00247    0.00267    1.07102
 19 Sn   -0.14155   -1.25887   -1.19126
 20 Ir   -0.16066    0.05163    0.03476
 21 O     0.43507    0.13878    0.30095
 22 O    -0.51573   -0.00811    0.05860
 23 O     0.28020    0.00154    0.26906
 24 O    -0.00001    0.00041    1.38393
 25 Sn    0.00000   -0.01642   -2.43617
 26 Sn    0.00000   -0.00147    1.36039
 27 O    -2.40196   -0.02207   -0.71417
 28 O     2.40197   -0.02208   -0.71416
 29 O     0.00001   -0.00030    0.02402
 30 O    -0.00002   -0.00029    0.44999
 31 Sn    0.00004   -0.01142    0.64294
 32 Sn   -0.00011   -0.07535   -0.00463
 33 O    -0.98873   -0.07979    0.06530
 34 O     0.98869   -0.07957    0.06524
 35 O     0.00002   -0.07830   -0.39184
 36 O    -0.00015   -0.03542    0.11220
 37 Sn    0.00446   -0.04919   -0.05231
 38 Sn   -0.00080    0.08582   -0.23304
 39 O    -0.09478   -0.05892    0.10135
 40 O     0.10193   -0.05552    0.09979
 41 O    -0.00225    0.01647    0.12367
 42 O     0.00064   -0.15480    0.31560
 43 Sn   -0.13521    1.28575   -1.21599
 44 Sn    0.03376    0.09819   -0.13713
 45 O     0.45638   -0.15121    0.29848
 46 O    -0.53664   -0.00841    0.06112
 47 O     0.02100   -0.40192    0.39374
 48 O    -0.00001   -0.00252    1.42341
 49 Sn    0.00000    0.01147   -2.43933
 50 Sn    0.00000   -0.00848    1.39951
 51 O    -2.40152    0.02276   -0.71329
 52 O     2.40152    0.02276   -0.71329
 53 O     0.00001    0.00697    0.07477
 54 O    -0.00002    0.00342    0.39983
 55 Sn    0.00013    0.01837    0.66364
 56 Sn   -0.00011    0.05383    0.03088
 57 O    -0.98521   -0.01213    0.09234
 58 O     0.98519   -0.01213    0.09224
 59 O     0.00001    0.04486   -0.30258
 60 O    -0.00016    0.01859    0.10674
 61 Sn    0.00011    0.00106   -0.15160
 62 Sn   -0.00077   -0.09797   -0.22126
 63 O    -0.03599    0.00290    0.06081
 64 O     0.03563    0.00291    0.06068
 65 O    -0.00226   -0.01393    0.12419
 66 O     0.00073    0.15451    0.29730
 67 Sn   -0.00817    0.00274   -0.58515
 68 Sn    0.03472   -0.08633   -0.13378
 69 O     0.12997   -0.00449    0.06429
 70 O    -0.12876   -0.00421    0.06974
 71 O     0.02141    0.38194    0.40392
 72 N     0.10754    0.02501    0.05678
 73 N     0.09413   -0.02037    0.05748

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.025221    1.566858   25.661920    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.944630    1.608172   24.318726    ( 0.0000,  0.0000,  0.0000)
  73 N      2.005210    1.595416   24.980517    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:02:25  -2.43   +inf  -449.658046    4      1      
iter:   2  09:08:01  -3.27  -3.39  -449.657496    3      1      
iter:   3  09:13:36  -3.57  -3.60  -449.653677    3      1      
iter:   4  09:19:09  -3.93  -3.73  -449.654395    2      1      
iter:   5  09:24:43  -4.50  -3.83  -449.651447    2      1      
iter:   6  09:30:16  -4.74  -4.08  -449.651127    3      1      
iter:   7  09:35:50  -4.94  -4.15  -449.652313    3      1      
iter:   8  09:41:25  -5.45  -4.38  -449.652149    2      1      
iter:   9  09:46:57  -5.66  -4.44  -449.651832    2      1      
iter:  10  09:52:27  -6.02  -4.66  -449.651783    2      1      
iter:  11  09:57:58  -6.39  -4.71  -449.652035    2      1      
iter:  12  10:03:30  -6.78  -4.88  -449.651932    2      1      
iter:  13  10:09:00  -7.13  -5.02  -449.651835    2      1      
iter:  14  10:14:11  -7.22  -5.17  -449.651775    2      1      
iter:  15  10:19:22  -7.48  -5.28  -449.651863    2      1      

Converged after 15 iterations.

Dipole moment: (-59.340330, -43.526781, 0.701103) |e|*Ang

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

Kinetic:       +777.773416
Potential:     -736.641265
External:        +0.000000
XC:            -509.716247
Entropy (-ST):   -0.256142
Local:          +19.060304
--------------------------
Free energy:   -449.779934
Extrapolated:  -449.651863

Fermi level: -5.86958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.20919    0.21502
  0   316     -6.20863    0.21498
  0   317     -6.06770    0.19529
  0   318     -5.88663    0.12056

  1   315     -6.21146    0.43035
  1   316     -6.20831    0.42991
  1   317     -6.06373    0.38868
  1   318     -5.54885    0.01729



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.42035
  1 Sn    0.00000    0.00491   -2.47397
  2 Sn    0.00000    0.01013    1.40425
  3 O    -2.37960   -0.00059   -0.69686
  4 O     2.37960   -0.00059   -0.69685
  5 O     0.00003   -0.00775    0.06447
  6 O    -0.00003   -0.00290    0.40233
  7 Sn    0.00007   -0.00516    0.63532
  8 Sn   -0.00037    0.00507    0.26487
  9 O    -0.92951    0.06958    0.06541
 10 O     0.92944    0.06926    0.06531
 11 O     0.00007   -0.01286   -0.22530
 12 O    -0.00310   -0.00030    0.14190
 13 Sn    0.00622    0.07707   -0.06085
 14 Sn   -0.00248    0.00715   -0.94883
 15 O    -0.09717    0.05884    0.10772
 16 O     0.10643    0.05404    0.10568
 17 O     0.12343   -0.01857   -0.15661
 18 O    -0.00335    0.00283    1.07392
 19 Sn   -0.13854   -1.25544   -1.18912
 20 Ir   -0.27879    0.06450    0.08931
 21 O     0.43640    0.13840    0.30276
 22 O    -0.51632   -0.01802    0.04095
 23 O     0.26821    0.02902    0.26542
 24 O    -0.00001    0.00041    1.38396
 25 Sn    0.00000   -0.01642   -2.43615
 26 Sn    0.00000   -0.00148    1.36046
 27 O    -2.40188   -0.02207   -0.71419
 28 O     2.40188   -0.02207   -0.71418
 29 O     0.00002   -0.00029    0.02392
 30 O    -0.00003   -0.00028    0.45000
 31 Sn    0.00007   -0.01145    0.64311
 32 Sn   -0.00015   -0.07538   -0.00442
 33 O    -0.98870   -0.07981    0.06533
 34 O     0.98863   -0.07950    0.06522
 35 O     0.00008   -0.07839   -0.39179
 36 O    -0.00021   -0.03552    0.11202
 37 Sn    0.00620   -0.04837   -0.05214
 38 Sn   -0.00125    0.08594   -0.23201
 39 O    -0.09347   -0.05995    0.10149
 40 O     0.10279   -0.05514    0.09963
 41 O    -0.00217    0.01629    0.12306
 42 O     0.00032   -0.15502    0.31519
 43 Sn   -0.13160    1.28213   -1.21547
 44 Sn    0.03240    0.09777   -0.13549
 45 O     0.45657   -0.15184    0.30075
 46 O    -0.53612    0.00059    0.03995
 47 O     0.02094   -0.40103    0.39162
 48 O    -0.00001   -0.00252    1.42344
 49 Sn    0.00000    0.01147   -2.43933
 50 Sn    0.00000   -0.00847    1.39958
 51 O    -2.40144    0.02275   -0.71331
 52 O     2.40144    0.02275   -0.71330
 53 O     0.00002    0.00697    0.07467
 54 O    -0.00003    0.00342    0.39982
 55 Sn    0.00016    0.01841    0.66384
 56 Sn   -0.00015    0.05387    0.03115
 57 O    -0.98516   -0.01214    0.09235
 58 O     0.98517   -0.01214    0.09224
 59 O     0.00007    0.04490   -0.30261
 60 O    -0.00022    0.01866    0.10651
 61 Sn    0.00019    0.00119   -0.15082
 62 Sn   -0.00124   -0.09787   -0.22024
 63 O    -0.03593    0.00286    0.06061
 64 O     0.03550    0.00288    0.06050
 65 O    -0.00219   -0.01410    0.12348
 66 O     0.00049    0.15463    0.29661
 67 Sn   -0.00807    0.00257   -0.58293
 68 Sn    0.03347   -0.08581   -0.13162
 69 O     0.12933   -0.00476    0.06408
 70 O    -0.12803   -0.00439    0.06976
 71 O     0.02160    0.38132    0.40206
 72 N     0.11607    0.01992    0.09465
 73 N     0.19004   -0.05651   -0.03000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.028461    1.565398   25.660930    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.948182    1.608439   24.320143    ( 0.0000,  0.0000,  0.0000)
  73 N      2.009606    1.594473   24.981680    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:29:24  -3.94   +inf  -449.656105    3      1      
iter:   2  10:35:01  -4.74  -3.81  -449.653316    3      1      
iter:   3  10:40:36  -5.21  -4.00  -449.653684    3      1      
iter:   4  10:46:12  -5.23  -4.27  -449.653282    3      1      
iter:   5  10:51:47  -5.78  -4.45  -449.653851    2      1      
iter:   6  10:57:19  -6.09  -4.67  -449.653901    3      1      
iter:   7  11:02:49  -6.31  -4.74  -449.653664    3      1      
iter:   8  11:08:19  -6.55  -4.86  -449.653702    2      1      
iter:   9  11:13:51  -6.93  -4.97  -449.653838    2      1      
iter:  10  11:19:23  -7.65  -5.12  -449.653768    2      1      

Converged after 10 iterations.

Dipole moment: (-59.335154, -43.529276, 0.703904) |e|*Ang

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

Kinetic:       +777.918729
Potential:     -736.763803
External:        +0.000000
XC:            -509.741765
Entropy (-ST):   -0.256440
Local:          +19.061290
--------------------------
Free energy:   -449.781988
Extrapolated:  -449.653768

Fermi level: -5.86740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.20700    0.21502
  0   316     -6.20644    0.21498
  0   317     -6.06513    0.19520
  0   318     -5.88429    0.12047

  1   315     -6.20937    0.43036
  1   316     -6.20613    0.42991
  1   317     -6.06129    0.38855
  1   318     -5.54645    0.01725



Forces in eV/Ang:
  0 O    -0.00001    0.00216    1.42035
  1 Sn    0.00000    0.00492   -2.47396
  2 Sn    0.00000    0.01013    1.40380
  3 O    -2.38013   -0.00059   -0.69746
  4 O     2.38013   -0.00059   -0.69745
  5 O     0.00003   -0.00775    0.06416
  6 O    -0.00002   -0.00290    0.40229
  7 Sn    0.00007   -0.00517    0.63508
  8 Sn   -0.00034    0.00507    0.26439
  9 O    -0.92956    0.06962    0.06547
 10 O     0.92950    0.06932    0.06537
 11 O     0.00005   -0.01285   -0.22505
 12 O    -0.00291   -0.00029    0.14256
 13 Sn    0.00581    0.07663   -0.06126
 14 Sn   -0.00224    0.00707   -0.94926
 15 O    -0.09721    0.05863    0.10775
 16 O     0.10606    0.05407    0.10572
 17 O     0.11907   -0.01883   -0.15432
 18 O    -0.00321    0.00275    1.06962
 19 Sn   -0.13984   -1.25544   -1.18957
 20 Ir   -0.26030    0.06578    0.08422
 21 O     0.43566    0.13856    0.30382
 22 O    -0.51504   -0.01675    0.04533
 23 O     0.27168    0.03384    0.26722
 24 O    -0.00001    0.00041    1.38397
 25 Sn    0.00000   -0.01642   -2.43614
 26 Sn    0.00000   -0.00147    1.36001
 27 O    -2.40240   -0.02207   -0.71479
 28 O     2.40241   -0.02207   -0.71478
 29 O     0.00002   -0.00029    0.02362
 30 O    -0.00003   -0.00029    0.44994
 31 Sn    0.00007   -0.01145    0.64287
 32 Sn   -0.00015   -0.07533   -0.00478
 33 O    -0.98875   -0.07985    0.06539
 34 O     0.98869   -0.07955    0.06529
 35 O     0.00006   -0.07839   -0.39159
 36 O    -0.00019   -0.03558    0.11230
 37 Sn    0.00581   -0.04784   -0.05268
 38 Sn   -0.00119    0.08609   -0.23235
 39 O    -0.09348   -0.05974    0.10147
 40 O     0.10242   -0.05516    0.09963
 41 O    -0.00218    0.01626    0.12314
 42 O     0.00038   -0.15486    0.31535
 43 Sn   -0.13192    1.28126   -1.21315
 44 Sn    0.03239    0.09763   -0.13495
 45 O     0.45596   -0.15206    0.30172
 46 O    -0.53553   -0.00012    0.04449
 47 O     0.02097   -0.40122    0.39367
 48 O    -0.00001   -0.00251    1.42344
 49 Sn    0.00000    0.01147   -2.43930
 50 Sn    0.00000   -0.00848    1.39913
 51 O    -2.40196    0.02275   -0.71390
 52 O     2.40197    0.02275   -0.71390
 53 O     0.00002    0.00697    0.07435
 54 O    -0.00003    0.00343    0.39976
 55 Sn    0.00016    0.01841    0.66368
 56 Sn   -0.00015    0.05381    0.03077
 57 O    -0.98518   -0.01214    0.09240
 58 O     0.98519   -0.01214    0.09230
 59 O     0.00005    0.04490   -0.30242
 60 O    -0.00021    0.01871    0.10678
 61 Sn    0.00017    0.00117   -0.15113
 62 Sn   -0.00118   -0.09795   -0.22055
 63 O    -0.03597    0.00285    0.06080
 64 O     0.03556    0.00286    0.06068
 65 O    -0.00222   -0.01402    0.12370
 66 O     0.00055    0.15456    0.29698
 67 Sn   -0.00809    0.00290   -0.58327
 68 Sn    0.03377   -0.08604   -0.13220
 69 O     0.12948   -0.00465    0.06466
 70 O    -0.12816   -0.00432    0.07025
 71 O     0.02137    0.38076    0.40329
 72 N     0.20157    0.01489    0.04700
 73 N     0.11546   -0.04306   -0.01705

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.046619    1.571096   25.635346    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.987220    1.609839   24.328749    ( 0.0000,  0.0000,  0.0000)
  73 N      2.044157    1.591567   24.980834    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:31:28  -2.07   +inf  -449.732316    4      1      
iter:   2  11:37:04  -2.90  -2.95  -449.686420    3      1      
iter:   3  11:42:39  -3.30  -3.19  -449.673136    4      1      
iter:   4  11:48:14  -3.43  -3.40  -449.659207    3      1      
iter:   5  11:53:50  -4.02  -3.54  -449.663092    3      1      
iter:   6  11:59:23  -4.33  -3.76  -449.662475    3      1      
iter:   7  12:04:57  -4.51  -3.86  -449.660446    3      1      
iter:   8  12:10:30  -4.84  -3.99  -449.660514    3      1      
iter:   9  12:16:00  -5.09  -4.08  -449.661264    2      1      
iter:  10  12:21:29  -5.35  -4.26  -449.660951    3      1      
iter:  11  12:27:01  -5.80  -4.56  -449.660960    3      1      
iter:  12  12:32:33  -6.54  -4.64  -449.661054    2      1      
iter:  13  12:37:44  -6.55  -4.71  -449.660861    2      1      
iter:  14  12:42:53  -6.78  -4.98  -449.660869    2      1      
iter:  15  12:48:02  -7.38  -5.04  -449.660883    2      1      
iter:  16  12:53:11  -7.33  -5.11  -449.660954    2      1      
iter:  17  12:58:25  -8.06  -5.38  -449.660954    2      1      

Converged after 17 iterations.

Dipole moment: (-59.305376, -43.540993, 0.720767) |e|*Ang

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

Kinetic:       +778.394844
Potential:     -737.164985
External:        +0.000000
XC:            -509.810027
Entropy (-ST):   -0.257409
Local:          +19.047918
--------------------------
Free energy:   -449.789658
Extrapolated:  -449.660954

Fermi level: -5.85309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.19311    0.21505
  0   316     -6.19253    0.21501
  0   317     -6.04885    0.19473
  0   318     -5.87051    0.12077

  1   315     -6.19421    0.43025
  1   316     -6.19222    0.42997
  1   317     -6.04585    0.38800
  1   318     -5.53284    0.01737



Forces in eV/Ang:
  0 O    -0.00001    0.00216    1.41997
  1 Sn   -0.00000    0.00491   -2.47406
  2 Sn    0.00000    0.01013    1.40442
  3 O    -2.37954   -0.00059   -0.69694
  4 O     2.37954   -0.00059   -0.69693
  5 O     0.00002   -0.00775    0.06449
  6 O    -0.00001   -0.00290    0.40243
  7 Sn   -0.00000   -0.00519    0.63495
  8 Sn   -0.00007    0.00507    0.26345
  9 O    -0.92966    0.06966    0.06554
 10 O     0.92963    0.06951    0.06549
 11 O    -0.00002   -0.01288   -0.22492
 12 O    -0.00192   -0.00038    0.14369
 13 Sn    0.00257    0.07556   -0.06229
 14 Sn   -0.00077    0.00723   -0.94917
 15 O    -0.09854    0.05731    0.10806
 16 O     0.10398    0.05494    0.10639
 17 O     0.09013   -0.01735   -0.15768
 18 O    -0.00196    0.00265    1.06920
 19 Sn   -0.14276   -1.25280   -1.18843
 20 Ir   -0.08273    0.05946    0.00553
 21 O     0.43500    0.13941    0.30039
 22 O    -0.51359    0.00166    0.08091
 23 O     0.24573    0.01988    0.33355
 24 O    -0.00000    0.00041    1.38357
 25 Sn   -0.00000   -0.01641   -2.43623
 26 Sn    0.00000   -0.00147    1.36064
 27 O    -2.40181   -0.02208   -0.71427
 28 O     2.40181   -0.02208   -0.71426
 29 O     0.00001   -0.00032    0.02390
 30 O    -0.00001   -0.00033    0.45003
 31 Sn   -0.00000   -0.01140    0.64277
 32 Sn   -0.00007   -0.07522   -0.00496
 33 O    -0.98886   -0.07990    0.06545
 34 O     0.98882   -0.07975    0.06541
 35 O    -0.00002   -0.07834   -0.39160
 36 O    -0.00010   -0.03547    0.11245
 37 Sn    0.00266   -0.04687   -0.05335
 38 Sn   -0.00039    0.08586   -0.23341
 39 O    -0.09490   -0.05845    0.10175
 40 O     0.10048   -0.05601    0.10018
 41 O    -0.00230    0.01610    0.12397
 42 O     0.00084   -0.15459    0.31614
 43 Sn   -0.13553    1.27930   -1.21254
 44 Sn    0.03400    0.09764   -0.13847
 45 O     0.45648   -0.15209    0.29746
 46 O    -0.53617   -0.01466    0.07893
 47 O     0.02061   -0.40249    0.39717
 48 O    -0.00001   -0.00251    1.42306
 49 Sn   -0.00000    0.01147   -2.43937
 50 Sn    0.00000   -0.00848    1.39976
 51 O    -2.40137    0.02276   -0.71339
 52 O     2.40137    0.02275   -0.71339
 53 O     0.00001    0.00700    0.07464
 54 O    -0.00001    0.00347    0.39986
 55 Sn    0.00009    0.01839    0.66346
 56 Sn   -0.00007    0.05369    0.03056
 57 O    -0.98522   -0.01213    0.09241
 58 O     0.98519   -0.01213    0.09232
 59 O    -0.00002    0.04488   -0.30239
 60 O    -0.00011    0.01862    0.10701
 61 Sn    0.00007    0.00101   -0.15219
 62 Sn   -0.00039   -0.09790   -0.22171
 63 O    -0.03602    0.00291    0.06113
 64 O     0.03571    0.00293    0.06096
 65 O    -0.00237   -0.01353    0.12477
 66 O     0.00095    0.15443    0.29787
 67 Sn   -0.00820    0.00257   -0.58601
 68 Sn    0.03551   -0.08672   -0.13572
 69 O     0.13077   -0.00456    0.06525
 70 O    -0.12961   -0.00421    0.07041
 71 O     0.02109    0.38208    0.40717
 72 N     0.29321    0.00011   -0.12857
 73 N    -0.00919   -0.03723    0.11397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.049583    1.568292   25.636236    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.993938    1.610712   24.328842    ( 0.0000,  0.0000,  0.0000)
  73 N      2.049511    1.589188   24.983007    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:24  -3.61   +inf  -449.665335    2      1      
iter:   2  13:13:57  -4.35  -3.45  -449.668664    3      1      
iter:   3  13:19:32  -4.89  -3.60  -449.665931    3      1      
iter:   4  13:25:08  -4.57  -3.88  -449.663016    3      1      
iter:   5  13:30:41  -5.37  -4.10  -449.663550    3      1      
iter:   6  13:36:13  -5.39  -4.25  -449.663699    2      1      
iter:   7  13:41:49  -5.83  -4.49  -449.663664    2      1      
iter:   8  13:47:23  -6.11  -4.54  -449.663407    2      1      
iter:   9  13:52:55  -6.37  -4.74  -449.663402    2      1      
iter:  10  13:58:27  -6.88  -4.85  -449.663360    2      1      
iter:  11  14:03:45  -7.05  -5.00  -449.663395    2      1      
iter:  12  14:08:54  -7.58  -5.24  -449.663411    2      1      

Converged after 12 iterations.

Dipole moment: (-59.299587, -43.540437, 0.718993) |e|*Ang

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

Kinetic:       +777.950332
Potential:     -736.810192
External:        +0.000000
XC:            -509.717704
Entropy (-ST):   -0.257151
Local:          +19.042728
--------------------------
Free energy:   -449.791986
Extrapolated:  -449.663411

Fermi level: -5.85465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.19453    0.21504
  0   316     -6.19395    0.21500
  0   317     -6.05079    0.19482
  0   318     -5.87197    0.12071

  1   315     -6.19540    0.43019
  1   316     -6.19364    0.42995
  1   317     -6.04786    0.38822
  1   318     -5.53433    0.01735



Forces in eV/Ang:
  0 O    -0.00001    0.00214    1.42075
  1 Sn   -0.00000    0.00491   -2.47442
  2 Sn    0.00000    0.01014    1.40421
  3 O    -2.37965   -0.00059   -0.69667
  4 O     2.37965   -0.00059   -0.69666
  5 O     0.00002   -0.00775    0.06484
  6 O    -0.00001   -0.00290    0.40268
  7 Sn   -0.00001   -0.00522    0.63498
  8 Sn   -0.00005    0.00508    0.26371
  9 O    -0.92962    0.06963    0.06557
 10 O     0.92960    0.06949    0.06554
 11 O    -0.00003   -0.01288   -0.22504
 12 O    -0.00184   -0.00035    0.14323
 13 Sn    0.00229    0.07627   -0.06201
 14 Sn   -0.00080    0.00720   -0.95017
 15 O    -0.09895    0.05715    0.10772
 16 O     0.10389    0.05514    0.10628
 17 O     0.08654   -0.01786   -0.16024
 18 O    -0.00249    0.00251    1.07011
 19 Sn   -0.13925   -1.25616   -1.19048
 20 Ir   -0.06795    0.06073    0.00602
 21 O     0.43541    0.13833    0.29541
 22 O    -0.51292    0.00510    0.08523
 23 O     0.32265    0.01402    0.27110
 24 O    -0.00001    0.00041    1.38435
 25 Sn   -0.00000   -0.01642   -2.43660
 26 Sn    0.00000   -0.00147    1.36043
 27 O    -2.40193   -0.02208   -0.71399
 28 O     2.40193   -0.02209   -0.71399
 29 O     0.00001   -0.00032    0.02425
 30 O    -0.00001   -0.00033    0.45026
 31 Sn   -0.00001   -0.01138    0.64279
 32 Sn   -0.00006   -0.07521   -0.00489
 33 O    -0.98881   -0.07988    0.06548
 34 O     0.98879   -0.07974    0.06545
 35 O    -0.00003   -0.07835   -0.39171
 36 O    -0.00010   -0.03543    0.11220
 37 Sn    0.00242   -0.04741   -0.05310
 38 Sn   -0.00031    0.08591   -0.23321
 39 O    -0.09528   -0.05832    0.10139
 40 O     0.10037   -0.05623    0.10006
 41 O    -0.00226    0.01619    0.12352
 42 O     0.00080   -0.15446    0.31574
 43 Sn   -0.13139    1.28262   -1.21392
 44 Sn    0.03361    0.09767   -0.13987
 45 O     0.45743   -0.15082    0.29150
 46 O    -0.53679   -0.01605    0.08100
 47 O     0.01994   -0.40113    0.39473
 48 O    -0.00001   -0.00250    1.42383
 49 Sn   -0.00000    0.01147   -2.43973
 50 Sn    0.00000   -0.00849    1.39954
 51 O    -2.40148    0.02276   -0.71312
 52 O     2.40149    0.02276   -0.71312
 53 O     0.00001    0.00700    0.07501
 54 O    -0.00000    0.00347    0.40010
 55 Sn    0.00009    0.01839    0.66351
 56 Sn   -0.00006    0.05368    0.03062
 57 O    -0.98522   -0.01213    0.09246
 58 O     0.98518   -0.01213    0.09238
 59 O    -0.00003    0.04489   -0.30250
 60 O    -0.00010    0.01858    0.10679
 61 Sn    0.00005    0.00097   -0.15199
 62 Sn   -0.00032   -0.09793   -0.22158
 63 O    -0.03596    0.00293    0.06088
 64 O     0.03567    0.00294    0.06071
 65 O    -0.00236   -0.01358    0.12446
 66 O     0.00093    0.15437    0.29754
 67 Sn   -0.00831    0.00255   -0.58674
 68 Sn    0.03535   -0.08706   -0.13708
 69 O     0.13046   -0.00450    0.06448
 70 O    -0.12927   -0.00406    0.06948
 71 O     0.02056    0.38101    0.40470
 72 N    -0.03043   -0.02418   -0.00095
 73 N     0.05733   -0.01372   -0.00358

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.049546    1.558429   25.651571    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.985178    1.612104   24.326291    ( 0.0000,  0.0000,  0.0000)
  73 N      2.042672    1.584502   24.987024    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:19:00  -2.90   +inf  -449.668415    3      1      
iter:   2  14:24:36  -3.71  -3.34  -449.672216    3      1      
iter:   3  14:30:09  -4.18  -3.53  -449.668883    3      1      
iter:   4  14:35:44  -4.23  -3.82  -449.667616    3      1      
iter:   5  14:41:17  -4.75  -4.04  -449.666772    2      1      
iter:   6  14:46:48  -5.12  -4.13  -449.665684    3      1      
iter:   7  14:52:19  -5.30  -4.24  -449.666850    3      1      
iter:   8  14:57:53  -5.75  -4.35  -449.666448    2      1      
iter:   9  15:03:27  -5.90  -4.45  -449.665872    2      1      
iter:  10  15:09:01  -6.29  -4.69  -449.665966    2      1      
iter:  11  15:14:32  -6.68  -4.80  -449.666189    2      1      
iter:  12  15:20:05  -6.93  -5.04  -449.666144    2      1      
iter:  13  15:25:37  -7.43  -5.21  -449.666168    1      1      

Converged after 13 iterations.

Dipole moment: (-59.300938, -43.538899, 0.711459) |e|*Ang

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

Kinetic:       +777.484548
Potential:     -736.437681
External:        +0.000000
XC:            -509.629707
Entropy (-ST):   -0.256659
Local:          +19.045003
--------------------------
Free energy:   -449.794497
Extrapolated:  -449.666168

Fermi level: -5.86089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.20085    0.21504
  0   316     -6.20028    0.21500
  0   317     -6.05785    0.19502
  0   318     -5.87802    0.12060

  1   315     -6.20173    0.43021
  1   316     -6.19998    0.42996
  1   317     -6.05468    0.38850
  1   318     -5.54028    0.01730



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.42099
  1 Sn    0.00000    0.00491   -2.47390
  2 Sn    0.00000    0.01013    1.40430
  3 O    -2.37998   -0.00059   -0.69731
  4 O     2.37998   -0.00059   -0.69730
  5 O     0.00002   -0.00775    0.06422
  6 O    -0.00001   -0.00290    0.40225
  7 Sn    0.00002   -0.00522    0.63507
  8 Sn   -0.00015    0.00511    0.26412
  9 O    -0.92962    0.06958    0.06538
 10 O     0.92959    0.06941    0.06535
 11 O     0.00000   -0.01286   -0.22523
 12 O    -0.00202   -0.00023    0.14252
 13 Sn    0.00329    0.07734   -0.06107
 14 Sn   -0.00118    0.00709   -0.94983
 15 O    -0.09894    0.05741    0.10751
 16 O     0.10454    0.05497    0.10617
 17 O     0.09216   -0.02006   -0.15988
 18 O    -0.00263    0.00231    1.07118
 19 Sn   -0.13842   -1.25661   -1.18866
 20 Ir   -0.11335    0.06782    0.03593
 21 O     0.43578    0.13822    0.29636
 22 O    -0.51326    0.00159    0.07472
 23 O     0.33131    0.01694    0.20655
 24 O    -0.00000    0.00041    1.38460
 25 Sn    0.00000   -0.01641   -2.43608
 26 Sn    0.00000   -0.00147    1.36050
 27 O    -2.40225   -0.02208   -0.71464
 28 O     2.40226   -0.02208   -0.71463
 29 O     0.00001   -0.00031    0.02367
 30 O    -0.00001   -0.00031    0.44988
 31 Sn    0.00003   -0.01140    0.64287
 32 Sn   -0.00009   -0.07525   -0.00484
 33 O    -0.98880   -0.07982    0.06528
 34 O     0.98877   -0.07965    0.06526
 35 O    -0.00001   -0.07836   -0.39180
 36 O    -0.00013   -0.03547    0.11209
 37 Sn    0.00345   -0.04815   -0.05227
 38 Sn   -0.00052    0.08601   -0.23242
 39 O    -0.09509   -0.05866    0.10122
 40 O     0.10090   -0.05611    0.09999
 41 O    -0.00213    0.01634    0.12315
 42 O     0.00066   -0.15460    0.31553
 43 Sn   -0.12958    1.28318   -1.21194
 44 Sn    0.03279    0.09711   -0.13899
 45 O     0.45778   -0.15094    0.29159
 46 O    -0.53803   -0.01019    0.06618
 47 O     0.01987   -0.40056    0.39310
 48 O    -0.00000   -0.00252    1.42408
 49 Sn   -0.00000    0.01146   -2.43922
 50 Sn    0.00000   -0.00848    1.39963
 51 O    -2.40181    0.02276   -0.71376
 52 O     2.40181    0.02276   -0.71376
 53 O     0.00001    0.00699    0.07442
 54 O    -0.00001    0.00345    0.39970
 55 Sn    0.00011    0.01841    0.66370
 56 Sn   -0.00009    0.05371    0.03069
 57 O    -0.98525   -0.01213    0.09234
 58 O     0.98522   -0.01213    0.09226
 59 O    -0.00002    0.04487   -0.30265
 60 O    -0.00013    0.01860    0.10668
 61 Sn    0.00007    0.00095   -0.15140
 62 Sn   -0.00052   -0.09790   -0.22090
 63 O    -0.03593    0.00292    0.06077
 64 O     0.03562    0.00294    0.06062
 65 O    -0.00228   -0.01378    0.12430
 66 O     0.00085    0.15456    0.29739
 67 Sn   -0.00819    0.00250   -0.58577
 68 Sn    0.03483   -0.08716   -0.13599
 69 O     0.12996   -0.00447    0.06403
 70 O    -0.12883   -0.00387    0.06923
 71 O     0.02084    0.38108    0.40298
 72 N    -0.06081   -0.05009    0.20359
 73 N     0.22808   -0.01193   -0.08221

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.049181    1.548483   25.667356    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.975695    1.613490   24.323461    ( 0.0000,  0.0000,  0.0000)
  73 N      2.035224    1.579864   24.991067    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:39:32  -2.85   +inf  -449.670687    3      1      
iter:   2  15:45:08  -3.65  -3.28  -449.674777    3      1      
iter:   3  15:50:42  -4.13  -3.46  -449.670475    3      1      
iter:   4  15:56:17  -4.17  -3.77  -449.668595    3      1      
iter:   5  16:01:52  -4.71  -4.01  -449.667961    2      1      
iter:   6  16:07:26  -5.08  -4.08  -449.666637    3      1      
iter:   7  16:12:57  -5.26  -4.22  -449.668045    3      1      
iter:   8  16:18:27  -5.64  -4.27  -449.667438    3      1      
iter:   9  16:24:02  -5.84  -4.43  -449.666769    2      1      
iter:  10  16:29:36  -6.29  -4.64  -449.666907    2      1      
iter:  11  16:35:10  -6.61  -4.75  -449.667164    2      1      
iter:  12  16:40:44  -6.83  -5.01  -449.667128    2      1      
iter:  13  16:46:14  -7.37  -5.16  -449.667145    2      1      
iter:  14  16:51:42  -7.67  -5.24  -449.667129    2      1      

Converged after 14 iterations.

Dipole moment: (-59.302501, -43.536810, 0.703479) |e|*Ang

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

Kinetic:       +776.954076
Potential:     -736.007326
External:        +0.000000
XC:            -509.534671
Entropy (-ST):   -0.256134
Local:          +19.048859
--------------------------
Free energy:   -449.795196
Extrapolated:  -449.667129

Fermi level: -5.86770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.20735    0.21502
  0   316     -6.20678    0.21498
  0   317     -6.06571    0.19527
  0   318     -5.88461    0.12048

  1   315     -6.20867    0.43023
  1   316     -6.20648    0.42992
  1   317     -6.06222    0.38885
  1   318     -5.54683    0.01726



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.42087
  1 Sn    0.00000    0.00492   -2.47399
  2 Sn    0.00000    0.01013    1.40421
  3 O    -2.37999   -0.00059   -0.69728
  4 O     2.37999   -0.00059   -0.69727
  5 O     0.00002   -0.00775    0.06419
  6 O    -0.00002   -0.00291    0.40215
  7 Sn    0.00004   -0.00520    0.63532
  8 Sn   -0.00021    0.00512    0.26477
  9 O    -0.92957    0.06954    0.06530
 10 O     0.92953    0.06934    0.06525
 11 O     0.00002   -0.01284   -0.22540
 12 O    -0.00228   -0.00009    0.14174
 13 Sn    0.00404    0.07822   -0.06039
 14 Sn   -0.00149    0.00697   -0.94965
 15 O    -0.09875    0.05781    0.10735
 16 O     0.10525    0.05478    0.10587
 17 O     0.10054   -0.02234   -0.16098
 18 O    -0.00297    0.00227    1.07256
 19 Sn   -0.13676   -1.25721   -1.18662
 20 Ir   -0.16909    0.07520    0.07127
 21 O     0.43615    0.13843    0.29742
 22 O    -0.51272   -0.00203    0.06404
 23 O     0.37567    0.00262    0.16883
 24 O    -0.00001    0.00041    1.38448
 25 Sn    0.00000   -0.01642   -2.43618
 26 Sn    0.00000   -0.00147    1.36042
 27 O    -2.40226   -0.02208   -0.71461
 28 O     2.40227   -0.02208   -0.71460
 29 O     0.00001   -0.00030    0.02363
 30 O    -0.00002   -0.00029    0.44982
 31 Sn    0.00004   -0.01143    0.64310
 32 Sn   -0.00011   -0.07535   -0.00449
 33 O    -0.98873   -0.07977    0.06520
 34 O     0.98869   -0.07957    0.06515
 35 O     0.00001   -0.07840   -0.39192
 36 O    -0.00016   -0.03552    0.11186
 37 Sn    0.00423   -0.04873   -0.05174
 38 Sn   -0.00071    0.08614   -0.23160
 39 O    -0.09474   -0.05917    0.10105
 40 O     0.10149   -0.05599    0.09969
 41 O    -0.00207    0.01641    0.12250
 42 O     0.00053   -0.15464    0.31485
 43 Sn   -0.12693    1.28333   -1.20884
 44 Sn    0.03166    0.09628   -0.13620
 45 O     0.45818   -0.15130    0.29215
 46 O    -0.53873   -0.00411    0.05216
 47 O     0.01971   -0.40069    0.39210
 48 O    -0.00001   -0.00252    1.42397
 49 Sn    0.00000    0.01146   -2.43934
 50 Sn    0.00000   -0.00848    1.39954
 51 O    -2.40182    0.02276   -0.71372
 52 O     2.40183    0.02276   -0.71372
 53 O     0.00001    0.00697    0.07438
 54 O    -0.00002    0.00343    0.39962
 55 Sn    0.00013    0.01843    0.66386
 56 Sn   -0.00011    0.05380    0.03105
 57 O    -0.98523   -0.01214    0.09227
 58 O     0.98521   -0.01214    0.09218
 59 O     0.00001    0.04489   -0.30283
 60 O    -0.00016    0.01863    0.10646
 61 Sn    0.00010    0.00094   -0.15088
 62 Sn   -0.00072   -0.09789   -0.22015
 63 O    -0.03591    0.00291    0.06052
 64 O     0.03557    0.00294    0.06040
 65 O    -0.00225   -0.01390    0.12384
 66 O     0.00074    0.15472    0.29672
 67 Sn   -0.00815    0.00240   -0.58390
 68 Sn    0.03410   -0.08705   -0.13369
 69 O     0.12950   -0.00451    0.06370
 70 O    -0.12836   -0.00386    0.06901
 71 O     0.02078    0.38102    0.40180
 72 N    -0.28601   -0.08904    0.35774
 73 N     0.40491    0.02387   -0.21209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      1.047617    1.538093   25.685319    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.962107    1.614876   24.319900    ( 0.0000,  0.0000,  0.0000)
  73 N      2.024742    1.575404   24.995072    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:01:42  -2.70   +inf  -449.670771    3      1      
iter:   2  17:07:18  -3.51  -3.29  -449.673816    3      1      
