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

User:   hao@node440.cluster
Date:   Tue Mar  1 15:08:54 2022
Arch:   x86_64
Pid:    28143
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Sn as LCAO basis

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

  Using partial waves for Ir as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -4449980.250424

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 110.45 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                   
                                  
          O    N    Sn            
           Sn   N     O           
            O     Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.310206    1.622536   26.644034    ( 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      3.161380    1.628817   24.500372    ( 0.0000,  0.0000,  0.0000)
  73 N      2.727312    1.631638   25.555263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:14:29  +1.05   +inf  -524.372290    3      1      
iter:   2  15:18:58  -0.10  -0.89  -502.976982    31     1      
iter:   3  15:23:28  +0.10  -0.95  -456.247220    32     1      
iter:   4  15:27:56  +0.23  -1.19  -449.616384    33     1      
iter:   5  15:32:24  -0.85  -1.36  -451.356891    34     1      
iter:   6  15:36:52  -1.06  -1.39  -451.646717    33     1      
iter:   7  15:41:21  -1.07  -1.50  -453.896495    33     1      
iter:   8  15:45:49  -1.33  -1.66  -456.266480    33     1      
iter:   9  15:50:17  -1.50  -1.69  -451.698643    34     1      
iter:  10  15:54:46  -1.68  -1.90  -450.452833    34     1      
iter:  11  15:59:14  -1.81  -1.94  -450.636871    4      1      
iter:  12  16:03:43  -1.56  -2.09  -451.384754    35     1      
iter:  13  16:08:13  -2.12  -2.17  -450.388359    31     1      
iter:  14  16:12:41  -2.33  -2.27  -450.060132    5      1      
iter:  15  16:17:10  -2.29  -2.36  -449.947407    4      1      
iter:  16  16:21:40  -2.89  -2.55  -449.903991    4      1      
iter:  17  16:26:08  -3.48  -2.58  -449.933358    3      1      
iter:  18  16:30:36  -3.16  -2.55  -449.873925    4      1      
iter:  19  16:35:05  -3.37  -2.57  -449.876618    4      1      
iter:  20  16:39:34  -3.54  -2.56  -449.878619    4      1      
iter:  21  16:44:03  -3.78  -2.56  -449.857893    4      1      
iter:  22  16:48:32  -3.09  -2.58  -449.830592    4      1      
iter:  23  16:53:00  -3.43  -2.77  -449.839087    4      1      
iter:  24  16:57:30  -4.13  -2.80  -449.825844    4      1      
iter:  25  17:01:59  -3.89  -2.92  -449.821061    3      1      
iter:  26  17:06:28  -3.68  -3.08  -449.819161    3      1      
iter:  27  17:10:57  -4.06  -3.21  -449.814981    3      1      
iter:  28  17:15:26  -4.52  -3.37  -449.817808    3      1      
iter:  29  17:19:54  -5.14  -3.48  -449.817389    3      1      
iter:  30  17:24:22  -5.17  -3.55  -449.817185    3      1      
iter:  31  17:28:50  -5.49  -3.79  -449.817280    2      1      
iter:  32  17:33:11  -5.73  -3.90  -449.817640    2      1      
iter:  33  17:37:32  -5.88  -4.06  -449.817363    2      1      
iter:  34  17:41:52  -6.00  -4.28  -449.817479    2      1      
iter:  35  17:46:12  -6.47  -4.36  -449.817707    2      1      
iter:  36  17:50:32  -6.93  -4.34  -449.817694    2      1      
iter:  37  17:54:52  -6.86  -4.43  -449.817714    2      1      
iter:  38  17:59:12  -7.02  -4.72  -449.817716    2      1      
iter:  39  18:03:33  -7.38  -4.94  -449.817695    2      1      
iter:  40  18:07:53  -7.86  -5.11  -449.817702    2      1      

Converged after 40 iterations.

Dipole moment: (-58.987580, -43.599467, 0.845566) |e|*Ang

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

Kinetic:       +776.630287
Potential:     -735.898261
External:        +0.000000
XC:            -509.484949
Entropy (-ST):   -0.268620
Local:          +19.069531
--------------------------
Free energy:   -449.952012
Extrapolated:  -449.817702

Fermi level: -5.74721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.08998    0.21524
  0   316     -6.08255    0.21471
  0   317     -5.93640    0.19311
  0   318     -5.77363    0.12571

  1   315     -6.08963    0.43042
  1   316     -6.08780    0.43017
  1   317     -5.93331    0.38463
  1   318     -5.43357    0.01850



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.42053
  1 Sn   -0.00000    0.00466   -2.47727
  2 Sn    0.00000    0.01018    1.39388
  3 O    -2.37616   -0.00053   -0.69454
  4 O     2.37616   -0.00052   -0.69453
  5 O     0.00002   -0.00777    0.07094
  6 O    -0.00002   -0.00293    0.41128
  7 Sn    0.00008   -0.00589    0.62669
  8 Sn   -0.00036    0.00526    0.23461
  9 O    -0.93229    0.07344    0.07041
 10 O     0.93223    0.07319    0.07030
 11 O     0.00009   -0.01277   -0.21878
 12 O    -0.00204    0.00041    0.19570
 13 Sn    0.00566    0.00363   -0.09011
 14 Sn   -0.00259    0.00626   -0.91607
 15 O    -0.08189    0.06208    0.10632
 16 O     0.08845    0.05814    0.10494
 17 O     0.07421   -0.03170    0.15767
 18 O    -0.00214    0.00326    1.02076
 19 Sn   -0.03545   -1.11776   -1.06350
 20 Ir   -0.38728    0.10678    0.58147
 21 O     0.43441    0.12817    0.29715
 22 O    -0.46036    0.06516    0.19846
 23 O    -0.65071    0.00410    1.79354
 24 O    -0.00000    0.00040    1.38405
 25 Sn   -0.00000   -0.01610   -2.43944
 26 Sn    0.00000   -0.00139    1.35039
 27 O    -2.39845   -0.02213   -0.71188
 28 O     2.39845   -0.02213   -0.71188
 29 O     0.00001   -0.00089    0.02990
 30 O    -0.00003   -0.00124    0.45868
 31 Sn    0.00008   -0.01079    0.63436
 32 Sn   -0.00011   -0.07171   -0.01351
 33 O    -0.99139   -0.08357    0.07029
 34 O     0.99133   -0.08331    0.07018
 35 O     0.00010   -0.08050   -0.38493
 36 O    -0.00017   -0.03886    0.11422
 37 Sn    0.00570    0.02612   -0.08288
 38 Sn   -0.00123    0.09464   -0.22947
 39 O    -0.07717   -0.06340    0.10036
 40 O     0.08376   -0.05942    0.09901
 41 O    -0.00068    0.00901    0.11512
 42 O    -0.00000   -0.14908    0.31265
 43 Sn   -0.03587    1.14656   -1.09857
 44 Sn    0.01174    0.07706   -0.14447
 45 O     0.45903   -0.13857    0.28585
 46 O    -0.48764   -0.07166    0.18069
 47 O     0.01068   -0.38084    0.42061
 48 O    -0.00000   -0.00251    1.42352
 49 Sn   -0.00000    0.01140   -2.44216
 50 Sn    0.00000   -0.00861    1.38953
 51 O    -2.39805    0.02274   -0.71108
 52 O     2.39805    0.02274   -0.71108
 53 O     0.00001    0.00759    0.08070
 54 O    -0.00003    0.00441    0.40844
 55 Sn    0.00011    0.01850    0.65600
 56 Sn   -0.00011    0.05013    0.02224
 57 O    -0.98447   -0.01219    0.09516
 58 O     0.98451   -0.01219    0.09511
 59 O     0.00010    0.04688   -0.29602
 60 O    -0.00017    0.02185    0.10845
 61 Sn    0.00020    0.00149   -0.15385
 62 Sn   -0.00124   -0.10557   -0.21742
 63 O    -0.03481    0.00264    0.06049
 64 O     0.03451    0.00266    0.06048
 65 O    -0.00072   -0.00769    0.11574
 66 O     0.00003    0.14883    0.29388
 67 Sn   -0.00267    0.00415   -0.58962
 68 Sn    0.01164   -0.06152   -0.13572
 69 O     0.13239   -0.00499    0.07242
 70 O    -0.13153   -0.00502    0.07524
 71 O     0.01018    0.35817    0.43033
 72 N     0.43612    0.03519   -1.01113
 73 N     0.66766   -0.07787   -1.81841

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.301611    1.622629   26.670277    ( 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      3.168232    1.629356   24.486462    ( 0.0000,  0.0000,  0.0000)
  73 N      2.738677    1.630613   25.530380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:52:31  -1.98   +inf  -450.511406    34     1      
iter:   2  18:57:00  -2.63  -2.38  -450.202208    3      1      
iter:   3  19:01:28  -3.05  -2.54  -450.030136    5      1      
iter:   4  19:05:56  -2.92  -2.77  -449.872188    5      1      
iter:   5  19:10:24  -3.12  -3.10  -449.848077    4      1      
iter:   6  19:14:52  -3.63  -3.21  -449.829539    4      1      
iter:   7  19:19:19  -3.64  -3.40  -449.823570    3      1      
iter:   8  19:23:47  -3.81  -3.42  -449.824402    4      1      
iter:   9  19:28:15  -4.21  -3.63  -449.822246    3      1      
iter:  10  19:32:43  -4.57  -3.73  -449.819327    2      1      
iter:  11  19:37:11  -4.65  -3.93  -449.820745    2      1      
iter:  12  19:41:39  -5.42  -4.21  -449.820306    2      1      
iter:  13  19:46:07  -5.85  -4.29  -449.820111    2      1      
iter:  14  19:50:35  -5.92  -4.34  -449.819825    3      1      
iter:  15  19:55:03  -6.17  -4.49  -449.820155    2      1      
iter:  16  19:59:31  -6.55  -4.67  -449.820116    2      1      
iter:  17  20:03:58  -6.86  -4.74  -449.820142    2      1      
iter:  18  20:08:26  -6.95  -4.91  -449.820057    2      1      
iter:  19  20:12:47  -7.40  -5.12  -449.820089    2      1      
iter:  20  20:17:07  -7.50  -5.17  -449.820147    2      1      

Converged after 20 iterations.

Dipole moment: (-58.955142, -43.549043, 0.712055) |e|*Ang

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

Kinetic:       +772.843895
Potential:     -732.969781
External:        +0.000000
XC:            -508.623760
Entropy (-ST):   -0.264005
Local:          +19.061502
--------------------------
Free energy:   -449.952150
Extrapolated:  -449.820147

Fermi level: -5.85920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.20040    0.21513
  0   316     -6.19983    0.21509
  0   317     -6.05722    0.19527
  0   318     -5.88194    0.12369

  1   315     -6.19949    0.43013
  1   316     -6.19859    0.43001
  1   317     -6.05401    0.38899
  1   318     -5.54218    0.01791



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.42250
  1 Sn   -0.00000    0.00471   -2.47984
  2 Sn    0.00000    0.01013    1.39719
  3 O    -2.37881   -0.00053   -0.69466
  4 O     2.37881   -0.00053   -0.69465
  5 O     0.00001   -0.00775    0.07034
  6 O    -0.00002   -0.00291    0.40912
  7 Sn    0.00006   -0.00601    0.62847
  8 Sn   -0.00028    0.00525    0.23911
  9 O    -0.93188    0.07306    0.06943
 10 O     0.93183    0.07284    0.06934
 11 O     0.00007   -0.01274   -0.22030
 12 O    -0.00181    0.00047    0.18978
 13 Sn    0.00462    0.01219   -0.08429
 14 Sn   -0.00204    0.00622   -0.92388
 15 O    -0.08559    0.06348    0.10582
 16 O     0.09115    0.06023    0.10461
 17 O     0.06783   -0.03235    0.13797
 18 O    -0.00190    0.00319    1.04280
 19 Sn   -0.03618   -1.15256   -1.06742
 20 Ir   -0.35037    0.10886    0.70233
 21 O     0.44483    0.11853    0.28720
 22 O    -0.47352    0.05447    0.19376
 23 O     0.77467    0.08520   -1.87431
 24 O    -0.00000    0.00041    1.38602
 25 Sn   -0.00000   -0.01620   -2.44202
 26 Sn    0.00000   -0.00141    1.35370
 27 O    -2.40109   -0.02214   -0.71198
 28 O     2.40109   -0.02214   -0.71198
 29 O     0.00001   -0.00083    0.02943
 30 O    -0.00002   -0.00115    0.45646
 31 Sn    0.00006   -0.01066    0.63614
 32 Sn   -0.00009   -0.07210   -0.01137
 33 O    -0.99098   -0.08320    0.06931
 34 O     0.99093   -0.08299    0.06922
 35 O     0.00008   -0.08050   -0.38678
 36 O    -0.00015   -0.03897    0.11278
 37 Sn    0.00466    0.01763   -0.07712
 38 Sn   -0.00098    0.09539   -0.22592
 39 O    -0.08084   -0.06484    0.09983
 40 O     0.08642   -0.06155    0.09864
 41 O    -0.00075    0.00856    0.11275
 42 O     0.00018   -0.15147    0.30611
 43 Sn   -0.03670    1.18121   -1.10216
 44 Sn    0.01224    0.08665   -0.13562
 45 O     0.46952   -0.12857    0.27539
 46 O    -0.50097   -0.06043    0.17567
 47 O     0.00944   -0.38949    0.40510
 48 O    -0.00000   -0.00252    1.42550
 49 Sn   -0.00000    0.01146   -2.44477
 50 Sn    0.00000   -0.00853    1.39283
 51 O    -2.40069    0.02275   -0.71117
 52 O     2.40069    0.02275   -0.71117
 53 O     0.00001    0.00751    0.08018
 54 O    -0.00002    0.00430    0.40623
 55 Sn    0.00009    0.01849    0.65786
 56 Sn   -0.00009    0.05054    0.02434
 57 O    -0.98443   -0.01218    0.09436
 58 O     0.98446   -0.01218    0.09431
 59 O     0.00008    0.04687   -0.29790
 60 O    -0.00015    0.02198    0.10702
 61 Sn    0.00014    0.00147   -0.15103
 62 Sn   -0.00099   -0.10629   -0.21390
 63 O    -0.03446    0.00266    0.05902
 64 O     0.03419    0.00267    0.05903
 65 O    -0.00078   -0.00731    0.11341
 66 O     0.00020    0.15126    0.28746
 67 Sn   -0.00264    0.00403   -0.57643
 68 Sn    0.01209   -0.07101   -0.12661
 69 O     0.13014   -0.00495    0.06765
 70 O    -0.12946   -0.00500    0.07015
 71 O     0.00898    0.36713    0.41496
 72 N     0.85442   -0.03669   -2.15310
 73 N    -1.16660   -0.06679    3.02904

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.300920    1.623394   26.678547    ( 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      3.181131    1.629561   24.458616    ( 0.0000,  0.0000,  0.0000)
  73 N      2.740747    1.629305   25.533574    ( 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  20:25:56  -2.27   +inf  -450.527756    34     1      
iter:   2  20:30:25  -2.72  -2.39  -450.106577    3      1      
iter:   3  20:34:53  -3.43  -2.60  -449.987627    4      1      
iter:   4  20:39:22  -3.11  -2.81  -449.879488    4      1      
iter:   5  20:43:51  -3.02  -3.21  -449.839796    4      1      
iter:   6  20:48:19  -3.48  -3.26  -449.829999    4      1      
iter:   7  20:52:48  -3.88  -3.42  -449.832983    3      1      
iter:   8  20:57:16  -4.05  -3.47  -449.826508    2      1      
iter:   9  21:01:45  -4.40  -3.75  -449.825195    3      1      
iter:  10  21:06:14  -4.62  -3.84  -449.826707    3      1      
iter:  11  21:10:43  -4.87  -3.99  -449.825331    3      1      
iter:  12  21:15:11  -5.58  -4.17  -449.825496    2      1      
iter:  13  21:19:39  -5.95  -4.26  -449.825161    2      1      
iter:  14  21:24:08  -6.06  -4.36  -449.825302    2      1      
iter:  15  21:28:38  -6.20  -4.48  -449.825267    2      1      
iter:  16  21:33:08  -6.76  -4.67  -449.825302    2      1      
iter:  17  21:37:37  -6.83  -4.73  -449.825384    2      1      
iter:  18  21:42:53  -6.89  -4.89  -449.825261    2      1      
iter:  19  21:48:01  -7.05  -4.89  -449.825345    2      1      
iter:  20  21:52:21  -7.51  -5.22  -449.825375    2      1      

Converged after 20 iterations.

Dipole moment: (-58.956761, -43.520857, 0.686198) |e|*Ang

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

Kinetic:       +767.745945
Potential:     -728.850806
External:        +0.000000
XC:            -507.642709
Entropy (-ST):   -0.258994
Local:          +19.051691
--------------------------
Free energy:   -449.954872
Extrapolated:  -449.825375

Fermi level: -5.88124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.22169    0.21508
  0   316     -6.22113    0.21504
  0   317     -6.08697    0.19704
  0   318     -5.90203    0.12262

  1   315     -6.22080    0.43003
  1   316     -6.21915    0.42980
  1   317     -6.08357    0.39255
  1   318     -5.56262    0.01764



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.42232
  1 Sn    0.00000    0.00474   -2.47789
  2 Sn    0.00000    0.01013    1.39850
  3 O    -2.37981   -0.00053   -0.69526
  4 O     2.37981   -0.00053   -0.69525
  5 O     0.00001   -0.00775    0.06910
  6 O    -0.00002   -0.00291    0.40740
  7 Sn    0.00005   -0.00600    0.63024
  8 Sn   -0.00023    0.00524    0.24482
  9 O    -0.93132    0.07244    0.06836
 10 O     0.93128    0.07225    0.06829
 11 O     0.00005   -0.01274   -0.22177
 12 O    -0.00165    0.00052    0.18051
 13 Sn    0.00367    0.02319   -0.07750
 14 Sn   -0.00146    0.00624   -0.93243
 15 O    -0.08950    0.06414    0.10533
 16 O     0.09427    0.06139    0.10430
 17 O     0.06468   -0.03276    0.10217
 18 O    -0.00190    0.00309    1.06412
 19 Sn   -0.03227   -1.18151   -1.07502
 20 Ir   -0.34788    0.11007    0.84066
 21 O     0.45618    0.11072    0.26504
 22 O    -0.48668    0.04104    0.16338
 23 O     0.92053    0.06745   -2.20138
 24 O    -0.00000    0.00041    1.38587
 25 Sn    0.00000   -0.01623   -2.44008
 26 Sn    0.00000   -0.00142    1.35498
 27 O    -2.40209   -0.02213   -0.71259
 28 O     2.40209   -0.02213   -0.71258
 29 O     0.00001   -0.00073    0.02827
 30 O    -0.00002   -0.00098    0.45479
 31 Sn    0.00005   -0.01069    0.63791
 32 Sn   -0.00008   -0.07267   -0.00903
 33 O    -0.99043   -0.08258    0.06824
 34 O     0.99039   -0.08240    0.06817
 35 O     0.00006   -0.08036   -0.38834
 36 O    -0.00014   -0.03894    0.11138
 37 Sn    0.00372    0.00669   -0.07026
 38 Sn   -0.00071    0.09560   -0.22343
 39 O    -0.08471   -0.06551    0.09932
 40 O     0.08951   -0.06273    0.09832
 41 O    -0.00060    0.00990    0.11057
 42 O     0.00008   -0.15192    0.30462
 43 Sn   -0.03274    1.21019   -1.10929
 44 Sn    0.01028    0.08232   -0.12804
 45 O     0.48141   -0.12018    0.25223
 46 O    -0.51484   -0.04595    0.14402
 47 O     0.00833   -0.39320    0.39865
 48 O    -0.00000   -0.00253    1.42535
 49 Sn   -0.00000    0.01145   -2.44290
 50 Sn    0.00000   -0.00853    1.39411
 51 O    -2.40169    0.02275   -0.71176
 52 O     2.40169    0.02275   -0.71176
 53 O     0.00001    0.00741    0.07903
 54 O    -0.00002    0.00413    0.40455
 55 Sn    0.00008    0.01850    0.65975
 56 Sn   -0.00008    0.05111    0.02667
 57 O    -0.98444   -0.01217    0.09366
 58 O     0.98446   -0.01218    0.09360
 59 O     0.00006    0.04672   -0.29945
 60 O    -0.00014    0.02195    0.10564
 61 Sn    0.00009    0.00144   -0.14801
 62 Sn   -0.00073   -0.10654   -0.21152
 63 O    -0.03453    0.00268    0.05824
 64 O     0.03431    0.00269    0.05822
 65 O    -0.00063   -0.00863    0.11135
 66 O     0.00010    0.15178    0.28612
 67 Sn   -0.00260    0.00375   -0.57464
 68 Sn    0.01017   -0.06720   -0.11915
 69 O     0.12833   -0.00492    0.06575
 70 O    -0.12776   -0.00496    0.06817
 71 O     0.00796    0.37122    0.40882
 72 N    -0.44355   -0.03899    1.06266
 73 N    -0.05115   -0.04801    0.07141

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.307212    1.624396   26.671420    ( 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      3.185721    1.629523   24.452721    ( 0.0000,  0.0000,  0.0000)
  73 N      2.746757    1.628131   25.529684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:01:13  -3.32   +inf  -449.846586    4      1      
iter:   2  22:05:41  -4.17  -3.43  -449.839319    3      1      
iter:   3  22:10:10  -4.47  -3.62  -449.839096    3      1      
iter:   4  22:14:39  -4.53  -3.83  -449.837315    3      1      
iter:   5  22:19:08  -5.39  -4.15  -449.838193    2      1      
iter:   6  22:23:35  -5.41  -4.34  -449.838263    3      1      
iter:   7  22:28:03  -5.58  -4.38  -449.837694    3      1      
iter:   8  22:32:31  -5.83  -4.51  -449.837766    2      1      
iter:   9  22:36:58  -6.25  -4.69  -449.838012    2      1      
iter:  10  22:41:27  -6.99  -4.84  -449.837909    2      1      
iter:  11  22:45:54  -7.12  -4.95  -449.837939    2      1      
iter:  12  22:50:22  -7.15  -5.10  -449.837852    2      1      
iter:  13  22:54:49  -7.50  -5.24  -449.837873    2      1      

Converged after 13 iterations.

Dipole moment: (-58.957029, -43.520579, 0.688511) |e|*Ang

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

Kinetic:       +767.896118
Potential:     -728.958121
External:        +0.000000
XC:            -507.702951
Entropy (-ST):   -0.258680
Local:          +19.056420
--------------------------
Free energy:   -449.967213
Extrapolated:  -449.837873

Fermi level: -5.87946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.21979    0.21507
  0   316     -6.21923    0.21503
  0   317     -6.08547    0.19710
  0   318     -5.90000    0.12248

  1   315     -6.21890    0.43001
  1   316     -6.21735    0.42979
  1   317     -6.08208    0.39267
  1   318     -5.56067    0.01761



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.42163
  1 Sn   -0.00000    0.00475   -2.47825
  2 Sn    0.00000    0.01013    1.39864
  3 O    -2.37947   -0.00054   -0.69572
  4 O     2.37947   -0.00054   -0.69572
  5 O     0.00001   -0.00775    0.06838
  6 O    -0.00001   -0.00292    0.40670
  7 Sn    0.00004   -0.00592    0.63074
  8 Sn   -0.00020    0.00523    0.24659
  9 O    -0.93127    0.07227    0.06801
 10 O     0.93124    0.07209    0.06793
 11 O     0.00004   -0.01275   -0.22206
 12 O    -0.00156    0.00050    0.17811
 13 Sn    0.00341    0.02775   -0.07507
 14 Sn   -0.00141    0.00630   -0.93274
 15 O    -0.09042    0.06387    0.10559
 16 O     0.09495    0.06129    0.10460
 17 O     0.06330   -0.03220    0.09188
 18 O    -0.00214    0.00308    1.06542
 19 Sn   -0.03173   -1.18183   -1.07286
 20 Ir   -0.33683    0.10766    0.84143
 21 O     0.45723    0.10995    0.26277
 22 O    -0.48769    0.04061    0.16286
 23 O     0.88374    0.05746   -2.02861
 24 O    -0.00000    0.00041    1.38517
 25 Sn   -0.00000   -0.01625   -2.44041
 26 Sn    0.00000   -0.00143    1.35508
 27 O    -2.40175   -0.02212   -0.71304
 28 O     2.40175   -0.02212   -0.71304
 29 O     0.00001   -0.00069    0.02760
 30 O    -0.00002   -0.00093    0.45412
 31 Sn    0.00004   -0.01076    0.63841
 32 Sn   -0.00007   -0.07294   -0.00855
 33 O    -0.99038   -0.08242    0.06789
 34 O     0.99034   -0.08225    0.06782
 35 O     0.00006   -0.08026   -0.38867
 36 O    -0.00013   -0.03867    0.11122
 37 Sn    0.00346    0.00210   -0.06776
 38 Sn   -0.00068    0.09476   -0.22354
 39 O    -0.08567   -0.06525    0.09956
 40 O     0.09023   -0.06264    0.09860
 41 O    -0.00060    0.01035    0.11106
 42 O     0.00004   -0.15212    0.30500
 43 Sn   -0.03222    1.21063   -1.10711
 44 Sn    0.01029    0.08096   -0.12686
 45 O     0.48276   -0.11910    0.24973
 46 O    -0.51614   -0.04524    0.14358
 47 O     0.00836   -0.39415    0.40100
 48 O    -0.00000   -0.00251    1.42465
 49 Sn   -0.00000    0.01146   -2.44327
 50 Sn    0.00000   -0.00852    1.39421
 51 O    -2.40135    0.02275   -0.71221
 52 O     2.40135    0.02275   -0.71221
 53 O     0.00001    0.00737    0.07835
 54 O    -0.00002    0.00409    0.40389
 55 Sn    0.00008    0.01849    0.66010
 56 Sn   -0.00007    0.05138    0.02714
 57 O    -0.98455   -0.01217    0.09338
 58 O     0.98456   -0.01217    0.09333
 59 O     0.00006    0.04663   -0.29978
 60 O    -0.00013    0.02169    0.10550
 61 Sn    0.00009    0.00141   -0.14776
 62 Sn   -0.00069   -0.10575   -0.21166
 63 O    -0.03464    0.00269    0.05834
 64 O     0.03443    0.00270    0.05833
 65 O    -0.00064   -0.00901    0.11186
 66 O     0.00005    0.15202    0.28655
 67 Sn   -0.00266    0.00368   -0.57444
 68 Sn    0.01017   -0.06594   -0.11801
 69 O     0.12865   -0.00488    0.06596
 70 O    -0.12802   -0.00492    0.06835
 71 O     0.00801    0.37223    0.41122
 72 N    -0.48091   -0.05496    1.18935
 73 N     0.03666   -0.05002   -0.22585

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.315038    1.625458   26.661976    ( 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      3.190455    1.629270   24.447287    ( 0.0000,  0.0000,  0.0000)
  73 N      2.752487    1.626850   25.526343    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:30:11  -3.18   +inf  -449.877035    4      1      
iter:   2  23:34:40  -4.01  -3.20  -449.860770    3      1      
iter:   3  23:39:08  -4.23  -3.41  -449.858604    4      1      
iter:   4  23:43:35  -4.27  -3.64  -449.854023    3      1      
iter:   5  23:48:03  -5.02  -3.93  -449.855675    3      1      
iter:   6  23:52:31  -5.12  -4.13  -449.855545    3      1      
iter:   7  23:57:00  -5.28  -4.20  -449.854613    3      1      
iter:   8  00:01:28  -5.51  -4.30  -449.854638    2      1      
iter:   9  00:05:55  -5.77  -4.39  -449.855173    2      1      
iter:  10  00:10:23  -6.34  -4.62  -449.854991    2      1      
iter:  11  00:14:51  -6.55  -4.74  -449.855057    2      1      
iter:  12  00:19:19  -6.76  -4.86  -449.854912    2      1      
iter:  13  00:23:47  -7.20  -5.02  -449.854910    2      1      
iter:  14  00:28:15  -7.73  -5.21  -449.854880    2      1      

Converged after 14 iterations.

Dipole moment: (-58.959042, -43.524620, 0.699307) |e|*Ang

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

Kinetic:       +768.326637
Potential:     -729.284449
External:        +0.000000
XC:            -507.826231
Entropy (-ST):   -0.258689
Local:          +19.058508
--------------------------
Free energy:   -449.984224
Extrapolated:  -449.854880

Fermi level: -5.87043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.21086    0.21508
  0   316     -6.21029    0.21504
  0   317     -6.07603    0.19701
  0   318     -5.89092    0.12246

  1   315     -6.20996    0.43003
  1   316     -6.20848    0.42982
  1   317     -6.07265    0.39249
  1   318     -5.55166    0.01761



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.42105
  1 Sn   -0.00000    0.00476   -2.47781
  2 Sn    0.00000    0.01013    1.39943
  3 O    -2.37932   -0.00055   -0.69581
  4 O     2.37932   -0.00055   -0.69581
  5 O     0.00001   -0.00775    0.06793
  6 O    -0.00001   -0.00291    0.40620
  7 Sn    0.00004   -0.00583    0.63131
  8 Sn   -0.00019    0.00522    0.24847
  9 O    -0.93113    0.07204    0.06775
 10 O     0.93109    0.07188    0.06767
 11 O     0.00003   -0.01276   -0.22247
 12 O    -0.00152    0.00046    0.17531
 13 Sn    0.00322    0.03204   -0.07321
 14 Sn   -0.00131    0.00637   -0.93288
 15 O    -0.09119    0.06325    0.10557
 16 O     0.09555    0.06078    0.10461
 17 O     0.06178   -0.03136    0.08146
 18 O    -0.00209    0.00305    1.06513
 19 Sn   -0.03139   -1.18075   -1.07367
 20 Ir   -0.32637    0.10427    0.83546
 21 O     0.45778    0.10843    0.26030
 22 O    -0.48832    0.04009    0.16206
 23 O     0.75520    0.02402   -1.62896
 24 O    -0.00000    0.00041    1.38460
 25 Sn   -0.00000   -0.01626   -2.43998
 26 Sn   -0.00000   -0.00143    1.35586
 27 O    -2.40160   -0.02211   -0.71314
 28 O     2.40160   -0.02211   -0.71313
 29 O     0.00001   -0.00065    0.02718
 30 O    -0.00001   -0.00087    0.45367
 31 Sn    0.00004   -0.01085    0.63900
 32 Sn   -0.00007   -0.07317   -0.00797
 33 O    -0.99024   -0.08220    0.06763
 34 O     0.99020   -0.08203    0.06756
 35 O     0.00005   -0.08008   -0.38900
 36 O    -0.00013   -0.03841    0.11111
 37 Sn    0.00327   -0.00228   -0.06577
 38 Sn   -0.00065    0.09393   -0.22410
 39 O    -0.08650   -0.06462    0.09953
 40 O     0.09089   -0.06211    0.09858
 41 O    -0.00061    0.01105    0.11152
 42 O     0.00007   -0.15191    0.30604
 43 Sn   -0.03187    1.20965   -1.10783
 44 Sn    0.01039    0.07959   -0.12755
 45 O     0.48362   -0.11731    0.24723
 46 O    -0.51699   -0.04456    0.14312
 47 O     0.00844   -0.39371    0.40297
 48 O    -0.00000   -0.00251    1.42409
 49 Sn   -0.00000    0.01146   -2.44286
 50 Sn   -0.00000   -0.00851    1.39498
 51 O    -2.40119    0.02275   -0.71230
 52 O     2.40119    0.02275   -0.71230
 53 O     0.00001    0.00733    0.07793
 54 O    -0.00001    0.00403    0.40344
 55 Sn    0.00007    0.01848    0.66061
 56 Sn   -0.00007    0.05162    0.02771
 57 O    -0.98459   -0.01217    0.09325
 58 O     0.98459   -0.01217    0.09319
 59 O     0.00006    0.04646   -0.30009
 60 O    -0.00013    0.02144    0.10541
 61 Sn    0.00009    0.00138   -0.14775
 62 Sn   -0.00066   -0.10500   -0.21224
 63 O    -0.03482    0.00271    0.05851
 64 O     0.03461    0.00272    0.05850
 65 O    -0.00064   -0.00962    0.11234
 66 O     0.00007    0.15183    0.28762
 67 Sn   -0.00264    0.00359   -0.57564
 68 Sn    0.01028   -0.06470   -0.11880
 69 O     0.12872   -0.00484    0.06696
 70 O    -0.12812   -0.00488    0.06939
 71 O     0.00812    0.37186    0.41328
 72 N    -0.54983   -0.07514    1.34758
 73 N     0.23868   -0.04609   -0.73536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.323253    1.626283   26.652933    ( 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      3.194688    1.628665   24.443133    ( 0.0000,  0.0000,  0.0000)
  73 N      2.758961    1.625514   25.520313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:59:20  -3.15   +inf  -449.898407    4      1      
iter:   2  01:03:48  -3.97  -3.13  -449.878740    4      1      
iter:   3  01:08:16  -4.43  -3.36  -449.877360    3      1      
iter:   4  01:12:45  -4.25  -3.64  -449.872120    4      1      
iter:   5  01:17:14  -4.87  -3.87  -449.873616    3      1      
iter:   6  01:21:42  -5.07  -4.08  -449.873991    3      1      
iter:   7  01:26:11  -5.30  -4.19  -449.872904    3      1      
iter:   8  01:30:39  -5.76  -4.26  -449.873047    3      1      
iter:   9  01:35:08  -6.19  -4.35  -449.873302    2      1      
iter:  10  01:39:36  -6.12  -4.53  -449.873606    3      1      
iter:  11  01:44:04  -6.41  -4.67  -449.873434    3      1      
iter:  12  01:48:31  -6.95  -4.84  -449.873445    2      1      
iter:  13  01:52:59  -7.13  -4.92  -449.873397    2      1      
iter:  14  01:57:26  -7.37  -5.14  -449.873473    2      1      
iter:  15  02:01:53  -7.66  -5.22  -449.873444    2      1      

Converged after 15 iterations.

Dipole moment: (-58.959057, -43.528790, 0.704466) |e|*Ang

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

Kinetic:       +769.029729
Potential:     -729.832237
External:        +0.000000
XC:            -507.997333
Entropy (-ST):   -0.258730
Local:          +19.055762
--------------------------
Free energy:   -450.002809
Extrapolated:  -449.873444

Fermi level: -5.86621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.20677    0.21508
  0   316     -6.20620    0.21504
  0   317     -6.07139    0.19692
  0   318     -5.88642    0.12230

  1   315     -6.20588    0.43005
  1   316     -6.20437    0.42983
  1   317     -6.06803    0.39231
  1   318     -5.54717    0.01757



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.42110
  1 Sn   -0.00000    0.00477   -2.47718
  2 Sn    0.00000    0.01013    1.40028
  3 O    -2.37936   -0.00055   -0.69636
  4 O     2.37936   -0.00055   -0.69636
  5 O     0.00001   -0.00775    0.06695
  6 O    -0.00001   -0.00291    0.40536
  7 Sn    0.00004   -0.00574    0.63194
  8 Sn   -0.00017    0.00520    0.25016
  9 O    -0.93108    0.07183    0.06736
 10 O     0.93105    0.07167    0.06729
 11 O     0.00003   -0.01277   -0.22295
 12 O    -0.00145    0.00040    0.17278
 13 Sn    0.00305    0.03617   -0.07149
 14 Sn   -0.00124    0.00645   -0.93272
 15 O    -0.09199    0.06271    0.10577
 16 O     0.09617    0.06037    0.10480
 17 O     0.06009   -0.03029    0.07196
 18 O    -0.00196    0.00303    1.06562
 19 Sn   -0.03191   -1.17928   -1.07512
 20 Ir   -0.31233    0.10022    0.82971
 21 O     0.45828    0.10736    0.25891
 22 O    -0.48882    0.04035    0.16272
 23 O     0.68461    0.00438   -1.43526
 24 O    -0.00000    0.00041    1.38466
 25 Sn   -0.00000   -0.01627   -2.43934
 26 Sn    0.00000   -0.00143    1.35667
 27 O    -2.40164   -0.02211   -0.71369
 28 O     2.40164   -0.02211   -0.71368
 29 O     0.00001   -0.00061    0.02623
 30 O    -0.00001   -0.00081    0.45286
 31 Sn    0.00004   -0.01093    0.63964
 32 Sn   -0.00006   -0.07341   -0.00750
 33 O    -0.99020   -0.08200    0.06724
 34 O     0.99017   -0.08184    0.06717
 35 O     0.00005   -0.07992   -0.38943
 36 O    -0.00013   -0.03814    0.11113
 37 Sn    0.00310   -0.00653   -0.06390
 38 Sn   -0.00061    0.09305   -0.22471
 39 O    -0.08739   -0.06405    0.09971
 40 O     0.09159   -0.06167    0.09875
 41 O    -0.00065    0.01157    0.11248
 42 O     0.00012   -0.15190    0.30705
 43 Sn   -0.03239    1.20828   -1.10921
 44 Sn    0.01080    0.07923   -0.13049
 45 O     0.48426   -0.11605    0.24605
 46 O    -0.51750   -0.04487    0.14452
 47 O     0.00852   -0.39364    0.40433
 48 O    -0.00000   -0.00251    1.42414
 49 Sn   -0.00000    0.01146   -2.44225
 50 Sn    0.00000   -0.00851    1.39580
 51 O    -2.40123    0.02275   -0.71285
 52 O     2.40123    0.02275   -0.71285
 53 O     0.00001    0.00729    0.07698
 54 O    -0.00001    0.00397    0.40264
 55 Sn    0.00007    0.01847    0.66112
 56 Sn   -0.00006    0.05186    0.02816
 57 O    -0.98471   -0.01217    0.09299
 58 O     0.98471   -0.01217    0.09294
 59 O     0.00005    0.04631   -0.30049
 60 O    -0.00012    0.02120    0.10545
 61 Sn    0.00008    0.00135   -0.14795
 62 Sn   -0.00062   -0.10421   -0.21285
 63 O    -0.03499    0.00273    0.05874
 64 O     0.03478    0.00274    0.05873
 65 O    -0.00068   -0.01006    0.11329
 66 O     0.00012    0.15184    0.28863
 67 Sn   -0.00266    0.00353   -0.57737
 68 Sn    0.01068   -0.06442   -0.12183
 69 O     0.12915   -0.00482    0.06716
 70 O    -0.12856   -0.00485    0.06959
 71 O     0.00822    0.37187    0.41469
 72 N    -0.47075   -0.08546    1.12625
 73 N     0.24307   -0.02420   -0.68968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.332821    1.626914   26.642094    ( 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      3.199279    1.627696   24.438026    ( 0.0000,  0.0000,  0.0000)
  73 N      2.765872    1.624344   25.514031    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:28:35  -3.03   +inf  -449.926068    4      1      
iter:   2  02:33:03  -3.85  -3.07  -449.901227    4      1      
iter:   3  02:37:32  -4.25  -3.29  -449.898410    4      1      
iter:   4  02:42:00  -4.10  -3.56  -449.890986    4      1      
iter:   5  02:46:27  -4.77  -3.81  -449.892569    3      1      
iter:   6  02:50:55  -4.93  -4.01  -449.892956    3      1      
iter:   7  02:55:23  -5.15  -4.12  -449.891650    3      1      
iter:   8  02:59:51  -5.53  -4.19  -449.891792    3      1      
iter:   9  03:04:19  -6.00  -4.28  -449.892071    2      1      
iter:  10  03:08:47  -5.94  -4.45  -449.892448    3      1      
iter:  11  03:13:15  -6.25  -4.60  -449.892235    3      1      
iter:  12  03:17:43  -6.77  -4.77  -449.892245    2      1      
iter:  13  03:22:11  -6.96  -4.85  -449.892183    2      1      
iter:  14  03:26:39  -7.22  -5.07  -449.892274    2      1      
iter:  15  03:31:07  -7.52  -5.16  -449.892247    2      1      

Converged after 15 iterations.

Dipole moment: (-58.959762, -43.533575, 0.712530) |e|*Ang

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

Kinetic:       +769.847654
Potential:     -730.471316
External:        +0.000000
XC:            -508.196161
Entropy (-ST):   -0.258865
Local:          +19.057009
--------------------------
Free energy:   -450.021680
Extrapolated:  -449.892247

Fermi level: -5.85955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.20016    0.21509
  0   316     -6.19959    0.21505
  0   317     -6.06413    0.19678
  0   318     -5.87956    0.12219

  1   315     -6.19928    0.43005
  1   316     -6.19792    0.42986
  1   317     -6.06080    0.39205
  1   318     -5.54036    0.01754



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.42073
  1 Sn   -0.00000    0.00479   -2.47661
  2 Sn    0.00000    0.01013    1.40087
  3 O    -2.37942   -0.00056   -0.69668
  4 O     2.37942   -0.00056   -0.69667
  5 O     0.00001   -0.00775    0.06634
  6 O    -0.00001   -0.00291    0.40472
  7 Sn    0.00003   -0.00563    0.63258
  8 Sn   -0.00015    0.00519    0.25227
  9 O    -0.93095    0.07157    0.06700
 10 O     0.93092    0.07142    0.06693
 11 O     0.00003   -0.01278   -0.22344
 12 O    -0.00141    0.00033    0.16953
 13 Sn    0.00289    0.04122   -0.06951
 14 Sn   -0.00118    0.00654   -0.93256
 15 O    -0.09290    0.06194    0.10577
 16 O     0.09692    0.05970    0.10480
 17 O     0.05843   -0.02896    0.05946
 18 O    -0.00190    0.00302    1.06580
 19 Sn   -0.03227   -1.17702   -1.07579
 20 Ir   -0.29858    0.09538    0.81747
 21 O     0.45888    0.10571    0.25728
 22 O    -0.48935    0.04002    0.16330
 23 O     0.53487   -0.00735   -1.13648
 24 O    -0.00000    0.00041    1.38430
 25 Sn   -0.00000   -0.01629   -2.43878
 26 Sn    0.00000   -0.00144    1.35723
 27 O    -2.40170   -0.02210   -0.71400
 28 O     2.40170   -0.02210   -0.71400
 29 O     0.00001   -0.00057    0.02566
 30 O    -0.00001   -0.00075    0.45227
 31 Sn    0.00003   -0.01102    0.64029
 32 Sn   -0.00006   -0.07369   -0.00690
 33 O    -0.99008   -0.08174    0.06689
 34 O     0.99005   -0.08159    0.06682
 35 O     0.00005   -0.07971   -0.38986
 36 O    -0.00012   -0.03779    0.11105
 37 Sn    0.00294   -0.01172   -0.06176
 38 Sn   -0.00059    0.09195   -0.22542
 39 O    -0.08840   -0.06325    0.09968
 40 O     0.09244   -0.06097    0.09873
 41 O    -0.00069    0.01238    0.11332
 42 O     0.00017   -0.15170    0.30836
 43 Sn   -0.03272    1.20612   -1.10978
 44 Sn    0.01116    0.07872   -0.13228
 45 O     0.48493   -0.11433    0.24485
 46 O    -0.51789   -0.04481    0.14617
 47 O     0.00859   -0.39329    0.40612
 48 O    -0.00000   -0.00251    1.42378
 49 Sn   -0.00000    0.01146   -2.44172
 50 Sn    0.00000   -0.00851    1.39636
 51 O    -2.40129    0.02275   -0.71316
 52 O     2.40129    0.02275   -0.71316
 53 O     0.00001    0.00724    0.07640
 54 O    -0.00001    0.00390    0.40205
 55 Sn    0.00007    0.01846    0.66163
 56 Sn   -0.00006    0.05214    0.02875
 57 O    -0.98479   -0.01216    0.09279
 58 O     0.98479   -0.01216    0.09273
 59 O     0.00005    0.04612   -0.30089
 60 O    -0.00012    0.02086    0.10539
 61 Sn    0.00007    0.00132   -0.14809
 62 Sn   -0.00060   -0.10321   -0.21356
 63 O    -0.03520    0.00275    0.05895
 64 O     0.03498    0.00275    0.05894
 65 O    -0.00071   -0.01077    0.11410
 66 O     0.00016    0.15164    0.28993
 67 Sn   -0.00269    0.00347   -0.57875
 68 Sn    0.01105   -0.06397   -0.12375
 69 O     0.12932   -0.00479    0.06805
 70 O    -0.12874   -0.00482    0.07048
 71 O     0.00831    0.37157    0.41655
 72 N    -0.41191   -0.08195    0.96482
 73 N     0.26253    0.00776   -0.77521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.343221    1.627463   26.630325    ( 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      3.204020    1.626503   24.433126    ( 0.0000,  0.0000,  0.0000)
  73 N      2.773654    1.623518   25.506024    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:49:11  -2.94   +inf  -449.954269    4      1      
iter:   2  03:53:39  -3.75  -3.00  -449.923149    4      1      
iter:   3  03:58:07  -4.21  -3.22  -449.919567    4      1      
iter:   4  04:02:35  -4.01  -3.50  -449.910008    4      1      
iter:   5  04:07:02  -4.54  -3.73  -449.911275    3      1      
iter:   6  04:11:30  -4.79  -3.91  -449.911926    3      1      
iter:   7  04:15:57  -4.99  -4.06  -449.910316    3      1      
iter:   8  04:20:25  -5.51  -4.12  -449.910573    3      1      
iter:   9  04:24:52  -5.97  -4.21  -449.910758    2      1      
iter:  10  04:29:19  -5.93  -4.34  -449.911316    3      1      
iter:  11  04:33:47  -6.08  -4.51  -449.911099    3      1      
iter:  12  04:38:14  -6.60  -4.70  -449.911105    2      1      
iter:  13  04:42:42  -6.85  -4.78  -449.911073    2      1      
iter:  14  04:47:09  -7.01  -5.01  -449.911109    2      1      
iter:  15  04:51:37  -7.58  -5.11  -449.911051    2      1      

Converged after 15 iterations.

Dipole moment: (-58.959622, -43.539346, 0.719530) |e|*Ang

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

Kinetic:       +770.894530
Potential:     -731.294488
External:        +0.000000
XC:            -508.438810
Entropy (-ST):   -0.259218
Local:          +19.057326
--------------------------
Free energy:   -450.040660
Extrapolated:  -449.911051

Fermi level: -5.85389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.19432    0.21508
  0   316     -6.19375    0.21504
  0   317     -6.05771    0.19661
  0   318     -5.87363    0.12204

  1   315     -6.19344    0.43003
  1   316     -6.19259    0.42991
  1   317     -6.05441    0.39171
  1   318     -5.53451    0.01751



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41989
  1 Sn   -0.00000    0.00480   -2.47613
  2 Sn    0.00000    0.01013    1.40174
  3 O    -2.37920   -0.00057   -0.69678
  4 O     2.37920   -0.00057   -0.69678
  5 O     0.00001   -0.00776    0.06589
  6 O    -0.00001   -0.00291    0.40414
  7 Sn    0.00003   -0.00552    0.63322
  8 Sn   -0.00014    0.00517    0.25460
  9 O    -0.93075    0.07129    0.06663
 10 O     0.93071    0.07115    0.06657
 11 O     0.00003   -0.01280   -0.22390
 12 O    -0.00137    0.00026    0.16609
 13 Sn    0.00270    0.04651   -0.06733
 14 Sn   -0.00110    0.00663   -0.93299
 15 O    -0.09376    0.06101    0.10573
 16 O     0.09762    0.05887    0.10475
 17 O     0.05669   -0.02762    0.04691
 18 O    -0.00179    0.00303    1.06335
 19 Sn   -0.03281   -1.17558   -1.07671
 20 Ir   -0.28190    0.09062    0.80238
 21 O     0.45899    0.10360    0.25655
 22 O    -0.48944    0.03973    0.16565
 23 O     0.42620   -0.01187   -0.83969
 24 O    -0.00000    0.00041    1.38346
 25 Sn   -0.00000   -0.01631   -2.43830
 26 Sn    0.00000   -0.00145    1.35807
 27 O    -2.40147   -0.02209   -0.71411
 28 O     2.40147   -0.02209   -0.71411
 29 O     0.00001   -0.00052    0.02525
 30 O    -0.00001   -0.00068    0.45173
 31 Sn    0.00003   -0.01112    0.64095
 32 Sn   -0.00006   -0.07397   -0.00616
 33 O    -0.98988   -0.08147    0.06653
 34 O     0.98985   -0.08133    0.06646
 35 O     0.00005   -0.07946   -0.39026
 36 O    -0.00012   -0.03743    0.11095
 37 Sn    0.00274   -0.01716   -0.05942
 38 Sn   -0.00056    0.09085   -0.22635
 39 O    -0.08936   -0.06227    0.09963
 40 O     0.09323   -0.06011    0.09867
 41 O    -0.00074    0.01319    0.11418
 42 O     0.00023   -0.15157    0.30961
 43 Sn   -0.03323    1.20469   -1.11060
 44 Sn    0.01169    0.07870   -0.13372
 45 O     0.48498   -0.11227    0.24473
 46 O    -0.51769   -0.04500    0.14984
 47 O     0.00870   -0.39273    0.40834
 48 O    -0.00000   -0.00252    1.42294
 49 Sn   -0.00000    0.01146   -2.44127
 50 Sn    0.00000   -0.00850    1.39720
 51 O    -2.40106    0.02275   -0.71326
 52 O     2.40106    0.02275   -0.71326
 53 O     0.00001    0.00720    0.07600
 54 O    -0.00001    0.00383    0.40152
 55 Sn    0.00007    0.01845    0.66219
 56 Sn   -0.00006    0.05243    0.02947
 57 O    -0.98481   -0.01216    0.09259
 58 O     0.98481   -0.01216    0.09254
 59 O     0.00005    0.04589   -0.30126
 60 O    -0.00012    0.02051    0.10532
 61 Sn    0.00005    0.00130   -0.14825
 62 Sn   -0.00057   -0.10222   -0.21450
 63 O    -0.03539    0.00276    0.05922
 64 O     0.03517    0.00277    0.05921
 65 O    -0.00076   -0.01150    0.11491
 66 O     0.00023    0.15149    0.29117
 67 Sn   -0.00270    0.00342   -0.57988
 68 Sn    0.01157   -0.06397   -0.12533
 69 O     0.12945   -0.00477    0.06935
 70 O    -0.12889   -0.00480    0.07178
 71 O     0.00843    0.37103    0.41880
 72 N    -0.29646   -0.06376    0.62265
 73 N     0.26073    0.00540   -0.68233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.354667    1.628020   26.617661    ( 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      3.209443    1.625234   24.426556    ( 0.0000,  0.0000,  0.0000)
  73 N      2.782141    1.622733   25.497494    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:09:52  -2.87   +inf  -449.971590    4      1      
iter:   2  05:14:20  -3.69  -3.00  -449.939993    4      1      
iter:   3  05:18:49  -4.13  -3.23  -449.936047    4      1      
iter:   4  05:23:17  -3.97  -3.50  -449.926141    4      1      
iter:   5  05:27:46  -4.59  -3.74  -449.927580    3      1      
iter:   6  05:32:16  -4.80  -3.91  -449.928218    3      1      
iter:   7  05:36:45  -4.99  -4.05  -449.926617    3      1      
iter:   8  05:41:14  -5.44  -4.12  -449.926847    3      1      
iter:   9  05:45:44  -5.92  -4.21  -449.927039    2      1      
iter:  10  05:50:13  -5.91  -4.33  -449.927604    3      1      
iter:  11  05:54:43  -6.07  -4.51  -449.927351    3      1      
iter:  12  05:59:12  -6.57  -4.68  -449.927359    2      1      
iter:  13  06:03:40  -6.82  -4.77  -449.927330    2      1      
iter:  14  06:08:09  -7.00  -4.97  -449.927404    2      1      
iter:  15  06:12:39  -7.42  -5.05  -449.927332    2      1      

Converged after 15 iterations.

Dipole moment: (-58.959602, -43.543518, 0.725656) |e|*Ang

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

Kinetic:       +771.889253
Potential:     -732.071380
External:        +0.000000
XC:            -508.673099
Entropy (-ST):   -0.259257
Local:          +19.057522
--------------------------
Free energy:   -450.056960
Extrapolated:  -449.927332

Fermi level: -5.84887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.18936    0.21508
  0   316     -6.18879    0.21504
  0   317     -6.05218    0.19649
  0   318     -5.86827    0.12185

  1   315     -6.18848    0.43004
  1   316     -6.18777    0.42994
  1   317     -6.04890    0.39148
  1   318     -5.52921    0.01746



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41972
  1 Sn   -0.00000    0.00482   -2.47540
  2 Sn    0.00000    0.01013    1.40238
  3 O    -2.37939   -0.00058   -0.69721
  4 O     2.37939   -0.00057   -0.69721
  5 O     0.00001   -0.00775    0.06510
  6 O    -0.00001   -0.00291    0.40334
  7 Sn    0.00002   -0.00540    0.63407
  8 Sn   -0.00012    0.00515    0.25732
  9 O    -0.93058    0.07095    0.06619
 10 O     0.93055    0.07082    0.06613
 11 O     0.00003   -0.01281   -0.22453
 12 O    -0.00131    0.00019    0.16186
 13 Sn    0.00251    0.05309   -0.06474
 14 Sn   -0.00103    0.00672   -0.93296
 15 O    -0.09500    0.06008    0.10568
 16 O     0.09865    0.05808    0.10470
 17 O     0.05461   -0.02615    0.03048
 18 O    -0.00174    0.00304    1.06446
 19 Sn   -0.03334   -1.17366   -1.07779
 20 Ir   -0.26432    0.08542    0.78485
 21 O     0.46008    0.10139    0.25418
 22 O    -0.49041    0.03904    0.16600
 23 O     0.30813   -0.00711   -0.49971
 24 O    -0.00000    0.00041    1.38330
 25 Sn   -0.00000   -0.01632   -2.43757
 26 Sn    0.00000   -0.00146    1.35868
 27 O    -2.40166   -0.02208   -0.71454
 28 O     2.40166   -0.02208   -0.71453
 29 O     0.00001   -0.00046    0.02450
 30 O    -0.00001   -0.00059    0.45099
 31 Sn    0.00002   -0.01124    0.64180
 32 Sn   -0.00005   -0.07433   -0.00539
 33 O    -0.98973   -0.08114    0.06608
 34 O     0.98970   -0.08101    0.06602
 35 O     0.00005   -0.07921   -0.39082
 36 O    -0.00012   -0.03698    0.11081
 37 Sn    0.00255   -0.02389   -0.05667
 38 Sn   -0.00053    0.08948   -0.22711
 39 O    -0.09070   -0.06132    0.09957
 40 O     0.09437   -0.05929    0.09860
 41 O    -0.00079    0.01420    0.11519
 42 O     0.00029   -0.15135    0.31112
 43 Sn   -0.03373    1.20286   -1.11157
 44 Sn    0.01215    0.07854   -0.13621
 45 O     0.48598   -0.11008    0.24303
 46 O    -0.51831   -0.04480    0.15157
 47 O     0.00871   -0.39246    0.40980
 48 O    -0.00000   -0.00251    1.42279
 49 Sn   -0.00000    0.01146   -2.44059
 50 Sn    0.00000   -0.00849    1.39781
 51 O    -2.40125    0.02275   -0.71368
 52 O     2.40125    0.02275   -0.71368
 53 O     0.00001    0.00714    0.07525
 54 O    -0.00001    0.00374    0.40079
 55 Sn    0.00006    0.01844    0.66285
 56 Sn   -0.00005    0.05279    0.03023
 57 O    -0.98492   -0.01216    0.09234
 58 O     0.98492   -0.01216    0.09228
 59 O     0.00005    0.04566   -0.30179
 60 O    -0.00012    0.02009    0.10520
 61 Sn    0.00004    0.00127   -0.14839
 62 Sn   -0.00054   -0.10096   -0.21525
 63 O    -0.03564    0.00278    0.05941
 64 O     0.03542    0.00279    0.05940
 65 O    -0.00081   -0.01244    0.11587
 66 O     0.00028    0.15126    0.29266
 67 Sn   -0.00275    0.00337   -0.58149
 68 Sn    0.01204   -0.06382   -0.12795
 69 O     0.12962   -0.00475    0.07005
 70 O    -0.12908   -0.00477    0.07246
 71 O     0.00847    0.37081    0.42031
 72 N    -0.19509   -0.06144    0.37338
 73 N     0.25695    0.02059   -0.69677

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.366542    1.628675   26.605994    ( 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      3.215530    1.623826   24.418068    ( 0.0000,  0.0000,  0.0000)
  73 N      2.791271    1.622090   25.487602    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:30:43  -2.86   +inf  -449.970509    4      1      
iter:   2  06:35:13  -3.69  -3.09  -449.948219    4      1      
iter:   3  06:39:43  -4.18  -3.31  -449.946362    3      1      
iter:   4  06:44:12  -4.03  -3.58  -449.940148    4      1      
iter:   5  06:48:41  -4.74  -3.83  -449.941516    3      1      
iter:   6  06:53:10  -4.95  -4.00  -449.942009    3      1      
iter:   7  06:57:39  -5.16  -4.14  -449.940828    3      1      
iter:   8  07:02:08  -5.60  -4.19  -449.940982    3      1      
iter:   9  07:06:37  -6.09  -4.29  -449.941121    2      1      
iter:  10  07:11:05  -6.06  -4.40  -449.941677    2      1      
iter:  11  07:15:33  -6.37  -4.58  -449.941462    3      1      
iter:  12  07:20:02  -6.72  -4.71  -449.941454    2      1      
iter:  13  07:24:31  -6.86  -4.79  -449.941391    2      1      
iter:  14  07:28:59  -7.22  -5.00  -449.941482    2      1      
iter:  15  07:33:28  -7.39  -5.08  -449.941441    2      1      
iter:  16  07:37:57  -7.68  -5.19  -449.941372    2      1      

Converged after 16 iterations.

Dipole moment: (-58.958382, -43.544562, 0.725324) |e|*Ang

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

Kinetic:       +772.636070
Potential:     -732.651253
External:        +0.000000
XC:            -508.853091
Entropy (-ST):   -0.258992
Local:          +19.056398
--------------------------
Free energy:   -450.070868
Extrapolated:  -449.941372

Fermi level: -5.84934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.18941    0.21505
  0   316     -6.18885    0.21501
  0   317     -6.05288    0.19655
  0   318     -5.86815    0.12153

  1   315     -6.18853    0.42998
  1   316     -6.18828    0.42994
  1   317     -6.04961    0.39159
  1   318     -5.52924    0.01739



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.41952
  1 Sn   -0.00000    0.00484   -2.47449
  2 Sn    0.00000    0.01013    1.40367
  3 O    -2.37914   -0.00058   -0.69692
  4 O     2.37914   -0.00058   -0.69692
  5 O     0.00001   -0.00776    0.06456
  6 O    -0.00001   -0.00291    0.40264
  7 Sn    0.00002   -0.00527    0.63527
  8 Sn   -0.00010    0.00513    0.26092
  9 O    -0.93033    0.07055    0.06572
 10 O     0.93030    0.07043    0.06567
 11 O     0.00002   -0.01282   -0.22542
 12 O    -0.00121    0.00012    0.15676
 13 Sn    0.00229    0.06090   -0.06132
 14 Sn   -0.00095    0.00683   -0.93372
 15 O    -0.09659    0.05918    0.10550
 16 O     0.09995    0.05738    0.10458
 17 O     0.05191   -0.02458    0.01148
 18 O    -0.00169    0.00304    1.06689
 19 Sn   -0.03392   -1.17499   -1.08170
 20 Ir   -0.24426    0.07991    0.76900
 21 O     0.46213    0.09818    0.24884
 22 O    -0.49237    0.03724    0.16324
 23 O     0.20763    0.01484   -0.31744
 24 O    -0.00000    0.00041    1.38311
 25 Sn   -0.00000   -0.01635   -2.43667
 26 Sn   -0.00000   -0.00147    1.35992
 27 O    -2.40142   -0.02207   -0.71424
 28 O     2.40142   -0.02207   -0.71424
 29 O     0.00000   -0.00039    0.02403
 30 O    -0.00001   -0.00049    0.45035
 31 Sn    0.00002   -0.01137    0.64303
 32 Sn   -0.00005   -0.07473   -0.00409
 33 O    -0.98948   -0.08076    0.06562
 34 O     0.98946   -0.08064    0.06557
 35 O     0.00004   -0.07892   -0.39159
 36 O    -0.00012   -0.03650    0.11049
 37 Sn    0.00233   -0.03187   -0.05308
 38 Sn   -0.00049    0.08810   -0.22765
 39 O    -0.09241   -0.06037    0.09937
 40 O     0.09577   -0.05855    0.09845
 41 O    -0.00083    0.01528    0.11605
 42 O     0.00035   -0.15128    0.31214
 43 Sn   -0.03428    1.20425   -1.11533
 44 Sn    0.01260    0.07881   -0.14034
 45 O     0.48788   -0.10691    0.23844
 46 O    -0.51986   -0.04355    0.15034
 47 O     0.00859   -0.39233    0.40910
 48 O    -0.00000   -0.00253    1.42259
 49 Sn   -0.00000    0.01146   -2.43974
 50 Sn   -0.00000   -0.00848    1.39904
 51 O    -2.40101    0.02274   -0.71337
 52 O     2.40101    0.02274   -0.71337
 53 O     0.00000    0.00707    0.07478
 54 O    -0.00001    0.00364    0.40015
 55 Sn    0.00006    0.01843    0.66392
 56 Sn   -0.00005    0.05320    0.03151
 57 O    -0.98499   -0.01215    0.09211
 58 O     0.98499   -0.01215    0.09205
 59 O     0.00004    0.04539   -0.30252
 60 O    -0.00011    0.01963    0.10489
 61 Sn    0.00003    0.00124   -0.14823
 62 Sn   -0.00049   -0.09970   -0.21579
 63 O    -0.03584    0.00280    0.05943
 64 O     0.03562    0.00281    0.05942
 65 O    -0.00085   -0.01343    0.11669
 66 O     0.00034    0.15118    0.29366
 67 Sn   -0.00286    0.00332   -0.58368
 68 Sn    0.01249   -0.06408   -0.13221
 69 O     0.12966   -0.00473    0.06970
 70 O    -0.12911   -0.00476    0.07204
 71 O     0.00837    0.37073    0.41965
 72 N    -0.08954   -0.07898    0.14988
 73 N     0.27103   -0.00124   -0.68068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.378919    1.629733   26.594188    ( 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      3.222810    1.621921   24.407606    ( 0.0000,  0.0000,  0.0000)
  73 N      2.801417    1.621171   25.476494    ( 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  07:55:43  -2.79   +inf  -449.978415    4      1      
iter:   2  08:00:12  -3.64  -3.14  -449.959855    4      1      
iter:   3  08:04:40  -4.16  -3.36  -449.958791    3      1      
iter:   4  08:09:09  -4.05  -3.63  -449.954046    4      1      
iter:   5  08:13:38  -4.83  -3.88  -449.955273    3      1      
iter:   6  08:18:07  -4.98  -4.04  -449.955740    3      1      
iter:   7  08:22:36  -5.21  -4.18  -449.954756    3      1      
iter:   8  08:27:05  -5.65  -4.23  -449.954832    2      1      
iter:   9  08:31:34  -6.14  -4.33  -449.954932    2      1      
iter:  10  08:36:03  -6.08  -4.43  -449.955499    2      1      
iter:  11  08:40:32  -6.77  -4.63  -449.955289    2      1      
iter:  12  08:45:01  -6.78  -4.72  -449.955267    2      1      
iter:  13  08:49:31  -6.91  -4.83  -449.955193    2      1      
iter:  14  08:54:01  -7.35  -5.01  -449.955300    2      1      
iter:  15  08:58:29  -7.36  -5.07  -449.955254    2      1      
iter:  16  09:02:58  -7.56  -5.22  -449.955171    2      1      

Converged after 16 iterations.

Dipole moment: (-58.956401, -43.543604, 0.720837) |e|*Ang

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

Kinetic:       +773.190925
Potential:     -733.079503
External:        +0.000000
XC:            -508.994571
Entropy (-ST):   -0.258331
Local:          +19.057144
--------------------------
Free energy:   -450.084336
Extrapolated:  -449.955171

Fermi level: -5.85335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.19310    0.21503
  0   316     -6.19253    0.21499
  0   317     -6.05763    0.19671
  0   318     -5.87133    0.12107

  1   315     -6.19223    0.42993
  1   316     -6.19216    0.42992
  1   317     -6.05436    0.39193
  1   318     -5.53256    0.01728



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.41923
  1 Sn   -0.00000    0.00487   -2.47353
  2 Sn    0.00000    0.01013    1.40472
  3 O    -2.37927   -0.00059   -0.69725
  4 O     2.37927   -0.00059   -0.69725
  5 O     0.00001   -0.00776    0.06365
  6 O    -0.00001   -0.00291    0.40163
  7 Sn    0.00001   -0.00513    0.63648
  8 Sn   -0.00007    0.00510    0.26489
  9 O    -0.93003    0.07009    0.06510
 10 O     0.93000    0.06999    0.06505
 11 O     0.00002   -0.01284   -0.22635
 12 O    -0.00111    0.00000    0.15074
 13 Sn    0.00192    0.06991   -0.05734
 14 Sn   -0.00080    0.00698   -0.93534
 15 O    -0.09848    0.05824    0.10535
 16 O     0.10148    0.05669    0.10446
 17 O     0.04882   -0.02227   -0.01197
 18 O    -0.00162    0.00304    1.07055
 19 Sn   -0.03430   -1.17801   -1.08419
 20 Ir   -0.21998    0.07190    0.75474
 21 O     0.46491    0.09417    0.24340
 22 O    -0.49515    0.03481    0.16073
 23 O     0.15899   -0.00945   -0.20804
 24 O    -0.00000    0.00041    1.38284
 25 Sn   -0.00000   -0.01637   -2.43571
 26 Sn   -0.00000   -0.00148    1.36093
 27 O    -2.40154   -0.02206   -0.71457
 28 O     2.40154   -0.02206   -0.71457
 29 O     0.00000   -0.00031    0.02318
 30 O    -0.00001   -0.00038    0.44941
 31 Sn    0.00001   -0.01149    0.64425
 32 Sn   -0.00004   -0.07520   -0.00281
 33 O    -0.98920   -0.08031    0.06501
 34 O     0.98918   -0.08020    0.06496
 35 O     0.00003   -0.07861   -0.39245
 36 O    -0.00011   -0.03600    0.11008
 37 Sn    0.00196   -0.04115   -0.04883
 38 Sn   -0.00041    0.08662   -0.22814
 39 O    -0.09446   -0.05938    0.09919
 40 O     0.09747   -0.05781    0.09830
 41 O    -0.00089    0.01649    0.11683
 42 O     0.00043   -0.15128    0.31313
 43 Sn   -0.03463    1.20736   -1.11766
 44 Sn    0.01303    0.07916   -0.14212
 45 O     0.49050   -0.10299    0.23401
 46 O    -0.52209   -0.04188    0.14984
 47 O     0.00841   -0.39281    0.40886
 48 O    -0.00000   -0.00253    1.42232
 49 Sn   -0.00000    0.01147   -2.43883
 50 Sn   -0.00000   -0.00847    1.40004
 51 O    -2.40113    0.02275   -0.71369
 52 O     2.40113    0.02275   -0.71369
 53 O     0.00000    0.00699    0.07393
 54 O    -0.00001    0.00352    0.39922
 55 Sn    0.00005    0.01841    0.66500
 56 Sn   -0.00004    0.05367    0.03277
 57 O    -0.98508   -0.01215    0.09176
 58 O     0.98508   -0.01215    0.09171
 59 O     0.00004    0.04510   -0.30333
 60 O    -0.00011    0.01916    0.10453
 61 Sn    0.00001    0.00120   -0.14792
 62 Sn   -0.00042   -0.09840   -0.21627
 63 O    -0.03605    0.00283    0.05947
 64 O     0.03583    0.00283    0.05946
 65 O    -0.00089   -0.01450    0.11739
 66 O     0.00041    0.15116    0.29464
 67 Sn   -0.00293    0.00322   -0.58462
 68 Sn    0.01291   -0.06445   -0.13411
 69 O     0.12946   -0.00470    0.06991
 70 O    -0.12894   -0.00472    0.07218
 71 O     0.00822    0.37133    0.41952
 72 N    -0.06680   -0.02792    0.00912
 73 N     0.17125    0.00702   -0.60439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.394953    1.630850   26.579410    ( 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      3.231401    1.619963   24.395119    ( 0.0000,  0.0000,  0.0000)
  73 N      2.813343    1.620192   25.462340    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:16:35  -2.60   +inf  -450.011593    4      1      
iter:   2  09:21:05  -3.44  -3.00  -449.981045    4      1      
iter:   3  09:25:34  -3.97  -3.23  -449.977974    4      1      
iter:   4  09:30:02  -3.85  -3.50  -449.969134    4      1      
iter:   5  09:34:32  -4.51  -3.75  -449.970437    3      1      
iter:   6  09:39:03  -4.77  -3.89  -449.971254    3      1      
iter:   7  09:43:32  -4.96  -4.04  -449.969796    3      1      
iter:   8  09:48:02  -5.44  -4.09  -449.969979    2      1      
iter:   9  09:52:31  -5.92  -4.20  -449.970093    2      1      
iter:  10  09:57:01  -5.86  -4.30  -449.970876    3      1      
iter:  11  10:01:30  -6.44  -4.49  -449.970610    2      1      
iter:  12  10:05:59  -6.50  -4.58  -449.970530    2      1      
iter:  13  10:10:28  -6.65  -4.71  -449.970487    2      1      
iter:  14  10:14:57  -7.09  -4.86  -449.970596    2      1      
iter:  15  10:19:26  -7.09  -4.93  -449.970516    2      1      
iter:  16  10:23:56  -7.42  -5.08  -449.970439    2      1      

Converged after 16 iterations.

Dipole moment: (-58.954120, -43.543071, 0.716059) |e|*Ang

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

Kinetic:       +774.028893
Potential:     -733.731088
External:        +0.000000
XC:            -509.197811
Entropy (-ST):   -0.257576
Local:          +19.058355
--------------------------
Free energy:   -450.099227
Extrapolated:  -449.970439

Fermi level: -5.85757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.19707    0.21501
  0   316     -6.19651    0.21497
  0   317     -6.06255    0.19687
  0   318     -5.87461    0.12055

  1   315     -6.19623    0.42990
  1   316     -6.19620    0.42990
  1   317     -6.05927    0.39226
  1   318     -5.53600    0.01715



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.41854
  1 Sn   -0.00000    0.00490   -2.47244
  2 Sn    0.00000    0.01013    1.40608
  3 O    -2.37935   -0.00061   -0.69791
  4 O     2.37935   -0.00061   -0.69791
  5 O     0.00001   -0.00776    0.06232
  6 O    -0.00001   -0.00291    0.40013
  7 Sn    0.00000   -0.00496    0.63798
  8 Sn   -0.00004    0.00506    0.26976
  9 O    -0.92967    0.06951    0.06425
 10 O     0.92965    0.06943    0.06421
 11 O     0.00002   -0.01286   -0.22744
 12 O    -0.00102   -0.00012    0.14330
 13 Sn    0.00149    0.08112   -0.05240
 14 Sn   -0.00060    0.00714   -0.93700
 15 O    -0.10078    0.05706    0.10534
 16 O     0.10342    0.05575    0.10445
 17 O     0.04544   -0.01985   -0.04190
 18 O    -0.00149    0.00303    1.07509
 19 Sn   -0.03463   -1.18042   -1.08508
 20 Ir   -0.19051    0.06344    0.72860
 21 O     0.46807    0.08922    0.23856
 22 O    -0.49824    0.03257    0.16027
 23 O     0.10131   -0.02875   -0.04106
 24 O    -0.00000    0.00041    1.38216
 25 Sn   -0.00000   -0.01641   -2.43462
 26 Sn   -0.00000   -0.00149    1.36224
 27 O    -2.40162   -0.02205   -0.71523
 28 O     2.40162   -0.02205   -0.71523
 29 O     0.00000   -0.00021    0.02193
 30 O    -0.00000   -0.00023    0.44800
 31 Sn    0.00000   -0.01164    0.64577
 32 Sn   -0.00003   -0.07579   -0.00126
 33 O    -0.98886   -0.07975    0.06416
 34 O     0.98884   -0.07966    0.06412
 35 O     0.00003   -0.07822   -0.39349
 36 O    -0.00010   -0.03537    0.10967
 37 Sn    0.00152   -0.05263   -0.04361
 38 Sn   -0.00034    0.08475   -0.22887
 39 O    -0.09694   -0.05813    0.09915
 40 O     0.09957   -0.05682    0.09827
 41 O    -0.00096    0.01795    0.11801
 42 O     0.00053   -0.15134    0.31464
 43 Sn   -0.03494    1.20986   -1.11834
 44 Sn    0.01364    0.07953   -0.14256
 45 O     0.49340   -0.09818    0.23038
 46 O    -0.52450   -0.04053    0.15166
 47 O     0.00831   -0.39386    0.40995
 48 O    -0.00000   -0.00253    1.42164
 49 Sn   -0.00000    0.01147   -2.43782
 50 Sn   -0.00000   -0.00846    1.40135
 51 O    -2.40121    0.02274   -0.71433
 52 O     2.40120    0.02274   -0.71433
 53 O     0.00000    0.00689    0.07268
 54 O    -0.00000    0.00338    0.39782
 55 Sn    0.00005    0.01839    0.66628
 56 Sn   -0.00003    0.05427    0.03430
 57 O    -0.98521   -0.01214    0.09124
 58 O     0.98520   -0.01214    0.09118
 59 O     0.00003    0.04474   -0.30431
 60 O    -0.00010    0.01855    0.10414
 61 Sn   -0.00002    0.00116   -0.14758
 62 Sn   -0.00035   -0.09670   -0.21700
 63 O    -0.03633    0.00286    0.05969
 64 O     0.03611    0.00286    0.05968
 65 O    -0.00096   -0.01582    0.11850
 66 O     0.00050    0.15120    0.29613
 67 Sn   -0.00298    0.00313   -0.58479
 68 Sn    0.01350   -0.06489   -0.13479
 69 O     0.12922   -0.00466    0.07114
 70 O    -0.12875   -0.00468    0.07337
 71 O     0.00814    0.37251    0.42069
 72 N    -0.00490   -0.01581   -0.27704
 73 N     0.10398    0.03846   -0.51293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.412756    1.631628   26.564093    ( 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      3.240013    1.618280   24.381249    ( 0.0000,  0.0000,  0.0000)
  73 N      2.825100    1.619703   25.447167    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:37:33  -2.54   +inf  -450.027050    4      1      
iter:   2  10:42:03  -3.38  -2.99  -449.995068    4      1      
iter:   3  10:46:32  -3.91  -3.21  -449.991663    4      1      
iter:   4  10:50:59  -3.78  -3.49  -449.982260    4      1      
iter:   5  10:55:28  -4.47  -3.74  -449.983562    3      1      
iter:   6  10:59:57  -4.73  -3.87  -449.984378    3      1      
iter:   7  11:04:25  -4.93  -4.03  -449.982897    3      1      
iter:   8  11:08:54  -5.39  -4.08  -449.983063    2      1      
iter:   9  11:13:23  -5.88  -4.18  -449.983179    2      1      
iter:  10  11:17:52  -5.82  -4.29  -449.983997    3      1      
iter:  11  11:22:21  -6.50  -4.47  -449.983729    2      1      
iter:  12  11:26:49  -6.45  -4.56  -449.983623    2      1      
iter:  13  11:31:18  -6.60  -4.72  -449.983592    2      1      
iter:  14  11:35:46  -7.08  -4.84  -449.983702    2      1      
iter:  15  11:40:15  -7.01  -4.92  -449.983596    2      1      
iter:  16  11:44:43  -7.36  -5.09  -449.983535    2      1      
iter:  17  11:49:11  -7.64  -5.21  -449.983502    2      1      

Converged after 17 iterations.

Dipole moment: (-58.952081, -43.541061, 0.710009) |e|*Ang

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

Kinetic:       +774.910445
Potential:     -734.416032
External:        +0.000000
XC:            -509.408607
Entropy (-ST):   -0.256769
Local:          +19.059076
--------------------------
Free energy:   -450.111887
Extrapolated:  -449.983502

Fermi level: -5.86294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.20185    0.21497
  0   316     -6.20129    0.21493
  0   317     -6.06886    0.19708
  0   318     -5.87887    0.11994

  1   315     -6.20146    0.42988
  1   316     -6.20099    0.42982
  1   317     -6.06557    0.39268
  1   318     -5.54046    0.01700



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.41838
  1 Sn   -0.00000    0.00493   -2.47095
  2 Sn    0.00000    0.01013    1.40767
  3 O    -2.37950   -0.00062   -0.69796
  4 O     2.37950   -0.00062   -0.69796
  5 O     0.00000   -0.00775    0.06122
  6 O    -0.00000   -0.00290    0.39880
  7 Sn   -0.00000   -0.00474    0.63971
  8 Sn   -0.00002    0.00503    0.27511
  9 O    -0.92929    0.06889    0.06343
 10 O     0.92928    0.06882    0.06340
 11 O     0.00001   -0.01287   -0.22886
 12 O    -0.00087   -0.00021    0.13506
 13 Sn    0.00122    0.09346   -0.04686
 14 Sn   -0.00049    0.00726   -0.93852
 15 O    -0.10336    0.05587    0.10517
 16 O     0.10559    0.05485    0.10436
 17 O     0.04129   -0.01784   -0.07527
 18 O    -0.00135    0.00303    1.08000
 19 Sn   -0.03514   -1.18438   -1.09068
 20 Ir   -0.16077    0.05641    0.68666
 21 O     0.47178    0.08380    0.22942
 22 O    -0.50175    0.03005    0.15530
 23 O     0.02389   -0.00158    0.14398
 24 O    -0.00000    0.00041    1.38202
 25 Sn   -0.00000   -0.01644   -2.43313
 26 Sn   -0.00000   -0.00150    1.36375
 27 O    -2.40177   -0.02203   -0.71528
 28 O     2.40177   -0.02203   -0.71528
 29 O     0.00000   -0.00011    0.02093
 30 O    -0.00000   -0.00007    0.44675
 31 Sn   -0.00000   -0.01185    0.64753
 32 Sn   -0.00002   -0.07643    0.00050
 33 O    -0.98850   -0.07914    0.06335
 34 O     0.98849   -0.07907    0.06332
 35 O     0.00002   -0.07778   -0.39471
 36 O    -0.00010   -0.03470    0.10922
 37 Sn    0.00124   -0.06515   -0.03789
 38 Sn   -0.00029    0.08279   -0.22946
 39 O    -0.09967   -0.05689    0.09896
 40 O     0.10188   -0.05587    0.09814
 41 O    -0.00103    0.01945    0.11927
 42 O     0.00062   -0.15141    0.31585
 43 Sn   -0.03542    1.21384   -1.12365
 44 Sn    0.01426    0.08003   -0.14779
 45 O     0.49675   -0.09291    0.22242
 46 O    -0.52729   -0.03884    0.14881
 47 O     0.00820   -0.39422    0.40874
 48 O    -0.00000   -0.00253    1.42150
 49 Sn   -0.00000    0.01147   -2.43640
 50 Sn   -0.00000   -0.00845    1.40287
 51 O    -2.40135    0.02274   -0.71437
 52 O     2.40135    0.02274   -0.71437
 53 O     0.00000    0.00679    0.07167
 54 O    -0.00000    0.00321    0.39658
 55 Sn    0.00004    0.01838    0.66785
 56 Sn   -0.00002    0.05492    0.03603
 57 O    -0.98536   -0.01214    0.09081
 58 O     0.98534   -0.01214    0.09076
 59 O     0.00002    0.04433   -0.30550
 60 O    -0.00009    0.01790    0.10373
 61 Sn   -0.00004    0.00113   -0.14724
 62 Sn   -0.00030   -0.09489   -0.21758
 63 O    -0.03660    0.00288    0.05969
 64 O     0.03638    0.00288    0.05969
 65 O    -0.00102   -0.01722    0.11969
 66 O     0.00059    0.15126    0.29732
 67 Sn   -0.00306    0.00307   -0.58705
 68 Sn    0.01412   -0.06541   -0.14024
 69 O     0.12916   -0.00465    0.07040
 70 O    -0.12872   -0.00467    0.07257
 71 O     0.00805    0.37292    0.41953
 72 N     0.04376   -0.01446   -0.43951
 73 N     0.05234    0.04446   -0.40097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.431501    1.632751   26.549397    ( 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      3.248987    1.616477   24.364618    ( 0.0000,  0.0000,  0.0000)
  73 N      2.836518    1.619594   25.431623    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:08  -2.51   +inf  -450.027321    4      1      
iter:   2  12:04:37  -3.37  -3.07  -450.003569    4      1      
iter:   3  12:09:05  -3.88  -3.29  -450.001584    3      1      
iter:   4  12:13:34  -3.78  -3.55  -449.995116    4      1      
iter:   5  12:18:03  -4.63  -3.81  -449.996287    3      1      
iter:   6  12:22:33  -4.71  -3.94  -449.996768    3      1      
iter:   7  12:27:02  -4.97  -4.07  -449.995634    3      1      
iter:   8  12:31:30  -5.43  -4.14  -449.995622    2      1      
iter:   9  12:35:59  -5.91  -4.26  -449.995719    2      1      
iter:  10  12:40:27  -5.92  -4.38  -449.996408    2      1      
iter:  11  12:44:55  -6.71  -4.57  -449.996208    2      1      
iter:  12  12:49:23  -6.51  -4.67  -449.996184    2      1      
iter:  13  12:53:51  -6.76  -4.82  -449.996057    2      1      
iter:  14  12:58:19  -7.09  -4.93  -449.996196    2      1      
iter:  15  13:02:47  -7.05  -5.04  -449.996111    2      1      
iter:  16  13:07:16  -7.34  -5.24  -449.996004    2      1      
iter:  17  13:11:43  -7.91  -5.37  -449.996037    2      1      

Converged after 17 iterations.

Dipole moment: (-58.950184, -43.535852, 0.700385) |e|*Ang

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

Kinetic:       +775.461096
Potential:     -734.835196
External:        +0.000000
XC:            -509.553172
Entropy (-ST):   -0.255346
Local:          +19.058908
--------------------------
Free energy:   -450.123710
Extrapolated:  -449.996037

Fermi level: -5.87128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.20984    0.21494
  0   316     -6.20928    0.21491
  0   317     -6.07883    0.19744
  0   318     -5.88592    0.11923

  1   315     -6.20935    0.42982
  1   316     -6.20900    0.42977
  1   317     -6.07549    0.39340
  1   318     -5.54770    0.01682



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41843
  1 Sn   -0.00000    0.00497   -2.46938
  2 Sn    0.00000    0.01013    1.40923
  3 O    -2.37986   -0.00064   -0.69860
  4 O     2.37987   -0.00063   -0.69859
  5 O     0.00000   -0.00775    0.05962
  6 O    -0.00000   -0.00290    0.39709
  7 Sn   -0.00001   -0.00453    0.64159
  8 Sn    0.00001    0.00500    0.28110
  9 O    -0.92887    0.06817    0.06243
 10 O     0.92887    0.06812    0.06241
 11 O     0.00001   -0.01289   -0.23033
 12 O    -0.00076   -0.00031    0.12544
 13 Sn    0.00090    0.10749   -0.04064
 14 Sn   -0.00035    0.00740   -0.94099
 15 O    -0.10637    0.05468    0.10499
 16 O     0.10823    0.05391    0.10422
 17 O     0.03787   -0.01560   -0.11545
 18 O    -0.00122    0.00303    1.08795
 19 Sn   -0.03546   -1.19005   -1.09464
 20 Ir   -0.13152    0.04874    0.63616
 21 O     0.47656    0.07763    0.22025
 22 O    -0.50622    0.02680    0.14961
 23 O    -0.00367   -0.00480    0.27055
 24 O    -0.00000    0.00041    1.38209
 25 Sn    0.00000   -0.01648   -2.43156
 26 Sn   -0.00000   -0.00152    1.36524
 27 O    -2.40214   -0.02202   -0.71592
 28 O     2.40214   -0.02202   -0.71592
 29 O     0.00000    0.00001    0.01943
 30 O    -0.00000    0.00011    0.44514
 31 Sn   -0.00001   -0.01206    0.64942
 32 Sn   -0.00002   -0.07717    0.00237
 33 O    -0.98810   -0.07843    0.06236
 34 O     0.98809   -0.07838    0.06234
 35 O     0.00002   -0.07734   -0.39607
 36 O    -0.00009   -0.03399    0.10864
 37 Sn    0.00092   -0.07942   -0.03145
 38 Sn   -0.00023    0.08069   -0.22994
 39 O    -0.10284   -0.05562    0.09875
 40 O     0.10468   -0.05487    0.09797
 41 O    -0.00110    0.02118    0.12049
 42 O     0.00071   -0.15151    0.31716
 43 Sn   -0.03574    1.21956   -1.12739
 44 Sn    0.01481    0.08046   -0.15041
 45 O     0.50110   -0.08698    0.21452
 46 O    -0.53092   -0.03658    0.14535
 47 O     0.00799   -0.39534    0.40747
 48 O    -0.00000   -0.00252    1.42157
 49 Sn   -0.00000    0.01147   -2.43492
 50 Sn    0.00000   -0.00843    1.40435
 51 O    -2.40171    0.02275   -0.71500
 52 O     2.40171    0.02275   -0.71500
 53 O     0.00000    0.00666    0.07017
 54 O    -0.00000    0.00302    0.39499
 55 Sn    0.00004    0.01836    0.66951
 56 Sn   -0.00002    0.05566    0.03788
 57 O    -0.98555   -0.01213    0.09024
 58 O     0.98553   -0.01213    0.09019
 59 O     0.00002    0.04391   -0.30681
 60 O    -0.00009    0.01722    0.10317
 61 Sn   -0.00007    0.00110   -0.14669
 62 Sn   -0.00023   -0.09295   -0.21805
 63 O    -0.03690    0.00290    0.05970
 64 O     0.03668    0.00290    0.05969
 65 O    -0.00108   -0.01883    0.12082
 66 O     0.00068    0.15133    0.29861
 67 Sn   -0.00316    0.00301   -0.58829
 68 Sn    0.01464   -0.06580   -0.14301
 69 O     0.12870   -0.00465    0.07022
 70 O    -0.12832   -0.00467    0.07233
 71 O     0.00784    0.37412    0.41830
 72 N     0.03924   -0.00786   -0.34952
 73 N     0.08750    0.03469   -0.51788

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.450534    1.633918   26.535693    ( 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      3.257364    1.614627   24.348209    ( 0.0000,  0.0000,  0.0000)
  73 N      2.848251    1.619676   25.413248    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:22:14  -2.50   +inf  -450.034583    4      1      
iter:   2  13:26:43  -3.35  -3.07  -450.011446    4      1      
iter:   3  13:31:12  -3.94  -3.29  -450.010923    3      1      
iter:   4  13:35:42  -3.89  -3.55  -450.006236    4      1      
iter:   5  13:40:10  -4.45  -3.80  -450.007370    3      1      
iter:   6  13:44:40  -4.72  -3.90  -450.007936    3      1      
iter:   7  13:49:09  -4.93  -4.06  -450.006869    3      1      
iter:   8  13:53:40  -5.56  -4.10  -450.006906    2      1      
iter:   9  13:58:09  -5.97  -4.25  -450.007015    2      1      
iter:  10  14:02:39  -5.95  -4.37  -450.007776    2      1      
iter:  11  14:07:08  -6.63  -4.53  -450.007608    2      1      
iter:  12  14:11:38  -6.62  -4.62  -450.007342    2      1      
iter:  13  14:16:07  -6.85  -4.89  -450.007361    2      1      
iter:  14  14:20:37  -7.20  -4.94  -450.007457    2      1      
iter:  15  14:25:05  -7.14  -5.04  -450.007331    2      1      
iter:  16  14:29:34  -7.52  -5.24  -450.007348    2      1      

Converged after 16 iterations.

Dipole moment: (-58.945961, -43.528410, 0.681910) |e|*Ang

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

Kinetic:       +776.145413
Potential:     -735.372920
External:        +0.000000
XC:            -509.711823
Entropy (-ST):   -0.253796
Local:          +19.058879
--------------------------
Free energy:   -450.134246
Extrapolated:  -450.007348

Fermi level: -5.88710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.22502    0.21490
  0   316     -6.22446    0.21486
  0   317     -6.09674    0.19790
  0   318     -5.90019    0.11838

  1   315     -6.22451    0.42973
  1   316     -6.22418    0.42968
  1   317     -6.09335    0.39431
  1   318     -5.56221    0.01661



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41758
  1 Sn    0.00000    0.00501   -2.46784
  2 Sn    0.00000    0.01013    1.41101
  3 O    -2.37993   -0.00065   -0.69925
  4 O     2.37993   -0.00065   -0.69925
  5 O     0.00000   -0.00775    0.05804
  6 O    -0.00000   -0.00290    0.39519
  7 Sn   -0.00002   -0.00434    0.64364
  8 Sn    0.00004    0.00496    0.28777
  9 O    -0.92838    0.06742    0.06134
 10 O     0.92837    0.06738    0.06132
 11 O     0.00001   -0.01290   -0.23177
 12 O    -0.00068   -0.00041    0.11548
 13 Sn    0.00050    0.12258   -0.03379
 14 Sn   -0.00018    0.00754   -0.94444
 15 O    -0.10951    0.05340    0.10495
 16 O     0.11106    0.05287    0.10416
 17 O     0.03491   -0.01332   -0.15666
 18 O    -0.00109    0.00303    1.09575
 19 Sn   -0.03578   -1.19749   -1.09660
 20 Ir   -0.09894    0.04129    0.57285
 21 O     0.48134    0.07062    0.21376
 22 O    -0.51054    0.02366    0.14766
 23 O     0.01378   -0.03455    0.19766
 24 O     0.00000    0.00040    1.38126
 25 Sn    0.00000   -0.01653   -2.43002
 26 Sn   -0.00000   -0.00153    1.36696
 27 O    -2.40221   -0.02201   -0.71658
 28 O     2.40221   -0.02201   -0.71658
 29 O    -0.00000    0.00014    0.01795
 30 O     0.00000    0.00030    0.44336
 31 Sn   -0.00002   -0.01223    0.65149
 32 Sn   -0.00001   -0.07794    0.00460
 33 O    -0.98762   -0.07769    0.06127
 34 O     0.98761   -0.07765    0.06126
 35 O     0.00001   -0.07687   -0.39748
 36 O    -0.00009   -0.03322    0.10799
 37 Sn    0.00051   -0.09481   -0.02434
 38 Sn   -0.00017    0.07847   -0.23051
 39 O    -0.10614   -0.05429    0.09869
 40 O     0.10766   -0.05377    0.09789
 41 O    -0.00119    0.02287    0.12176
 42 O     0.00083   -0.15187    0.31836
 43 Sn   -0.03608    1.22701   -1.12912
 44 Sn    0.01555    0.08214   -0.15034
 45 O     0.50530   -0.08044    0.20946
 46 O    -0.53424   -0.03469    0.14573
 47 O     0.00772   -0.39743    0.40672
 48 O     0.00000   -0.00251    1.42074
 49 Sn   -0.00000    0.01147   -2.43348
 50 Sn   -0.00000   -0.00842    1.40607
 51 O    -2.40178    0.02275   -0.71564
 52 O     2.40178    0.02275   -0.71564
 53 O    -0.00000    0.00653    0.06869
 54 O     0.00000    0.00283    0.39321
 55 Sn    0.00004    0.01835    0.67133
 56 Sn   -0.00001    0.05645    0.04009
 57 O    -0.98570   -0.01213    0.08957
 58 O     0.98567   -0.01213    0.08952
 59 O     0.00002    0.04347   -0.30817
 60 O    -0.00009    0.01648    0.10255
 61 Sn   -0.00010    0.00108   -0.14601
 62 Sn   -0.00017   -0.09089   -0.21861
 63 O    -0.03716    0.00292    0.05980
 64 O     0.03693    0.00292    0.05980
 65 O    -0.00117   -0.02043    0.12199
 66 O     0.00079    0.15166    0.29978
 67 Sn   -0.00327    0.00294   -0.58761
 68 Sn    0.01535   -0.06747   -0.14313
 69 O     0.12808   -0.00461    0.07097
 70 O    -0.12775   -0.00464    0.07298
 71 O     0.00759    0.37637    0.41762
 72 N     0.11265    0.00186   -0.59883
 73 N    -0.10431    0.05069   -0.07794

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.472785    1.634678   26.520104    ( 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      3.266254    1.612706   24.328192    ( 0.0000,  0.0000,  0.0000)
  73 N      2.859395    1.620362   25.393989    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:44:02  -2.42   +inf  -450.049744    4      1      
iter:   2  14:48:30  -3.28  -3.04  -450.024382    4      1      
iter:   3  14:52:59  -3.81  -3.26  -450.022973    3      1      
iter:   4  14:57:27  -3.72  -3.52  -450.016904    4      1      
iter:   5  15:01:55  -4.46  -3.79  -450.017954    3      1      
iter:   6  15:06:22  -4.54  -3.88  -450.018275    3      1      
iter:   7  15:10:50  -4.86  -4.02  -450.017229    3      1      
iter:   8  15:15:18  -5.38  -4.09  -450.017205    2      1      
iter:   9  15:19:45  -5.83  -4.25  -450.017342    2      1      
iter:  10  15:24:12  -5.90  -4.37  -450.018108    2      1      
iter:  11  15:28:40  -6.61  -4.54  -450.017906    2      1      
iter:  12  15:33:08  -6.46  -4.65  -450.017783    2      1      
iter:  13  15:37:36  -6.73  -4.86  -450.017684    2      1      
iter:  14  15:42:03  -7.04  -4.92  -450.017812    2      1      
iter:  15  15:46:31  -6.93  -5.07  -450.017732    2      1      
iter:  16  15:50:58  -7.45  -5.27  -450.017674    2      1      

Converged after 16 iterations.

Dipole moment: (-58.943397, -43.518897, 0.664515) |e|*Ang

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

Kinetic:       +776.782933
Potential:     -735.869445
External:        +0.000000
XC:            -509.866643
Entropy (-ST):   -0.251898
Local:          +19.061431
--------------------------
Free energy:   -450.143623
Extrapolated:  -450.017674

Fermi level: -5.90206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.23925    0.21485
  0   316     -6.23869    0.21481
  0   317     -6.11426    0.19845
  0   318     -5.91345    0.11743

  1   315     -6.23873    0.42962
  1   316     -6.23843    0.42958
  1   317     -6.11076    0.39539
  1   318     -5.57574    0.01638



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41743
  1 Sn    0.00000    0.00506   -2.46605
  2 Sn    0.00000    0.01013    1.41289
  3 O    -2.38020   -0.00067   -0.69982
  4 O     2.38020   -0.00067   -0.69982
  5 O     0.00000   -0.00775    0.05615
  6 O    -0.00000   -0.00289    0.39312
  7 Sn   -0.00002   -0.00408    0.64606
  8 Sn    0.00007    0.00492    0.29529
  9 O    -0.92784    0.06653    0.06011
 10 O     0.92784    0.06651    0.06011
 11 O     0.00000   -0.01291   -0.23361
 12 O    -0.00057   -0.00050    0.10352
 13 Sn    0.00028    0.14001   -0.02612
 14 Sn   -0.00009    0.00766   -0.94786
 15 O    -0.11323    0.05212    0.10475
 16 O     0.11450    0.05181    0.10397
 17 O     0.03166   -0.01102   -0.20904
 18 O    -0.00096    0.00304    1.10497
 19 Sn   -0.03625   -1.20652   -1.10184
 20 Ir   -0.06703    0.03393    0.47212
 21 O     0.48702    0.06306    0.20253
 22 O    -0.51552    0.02005    0.14010
 23 O     0.02606    0.00108    0.26796
 24 O     0.00000    0.00040    1.38113
 25 Sn    0.00000   -0.01657   -2.42823
 26 Sn   -0.00000   -0.00155    1.36873
 27 O    -2.40248   -0.02199   -0.71715
 28 O     2.40248   -0.02199   -0.71715
 29 O    -0.00000    0.00029    0.01617
 30 O     0.00000    0.00053    0.44140
 31 Sn   -0.00002   -0.01248    0.65392
 32 Sn   -0.00000   -0.07886    0.00705
 33 O    -0.98710   -0.07682    0.06006
 34 O     0.98710   -0.07679    0.06006
 35 O     0.00001   -0.07634   -0.39918
 36 O    -0.00008   -0.03240    0.10735
 37 Sn    0.00027   -0.11249   -0.01647
 38 Sn   -0.00014    0.07604   -0.23102
 39 O    -0.11003   -0.05294    0.09846
 40 O     0.11125   -0.05265    0.09768
 41 O    -0.00129    0.02482    0.12327
 42 O     0.00094   -0.15223    0.31946
 43 Sn   -0.03652    1.23602   -1.13413
 44 Sn    0.01622    0.08324   -0.15315
 45 O     0.51014   -0.07355    0.19992
 46 O    -0.53797   -0.03252    0.14083
 47 O     0.00748   -0.39904    0.40473
 48 O     0.00000   -0.00252    1.42061
 49 Sn   -0.00000    0.01147   -2.43180
 50 Sn   -0.00000   -0.00840    1.40784
 51 O    -2.40204    0.02275   -0.71619
 52 O     2.40204    0.02275   -0.71619
 53 O    -0.00000    0.00638    0.06691
 54 O     0.00000    0.00260    0.39125
 55 Sn    0.00004    0.01834    0.67349
 56 Sn   -0.00000    0.05737    0.04254
 57 O    -0.98592   -0.01213    0.08888
 58 O     0.98590   -0.01213    0.08882
 59 O     0.00001    0.04296   -0.30983
 60 O    -0.00008    0.01569    0.10191
 61 Sn   -0.00013    0.00108   -0.14534
 62 Sn   -0.00014   -0.08860   -0.21910
 63 O    -0.03749    0.00293    0.05974
 64 O     0.03725    0.00293    0.05974
 65 O    -0.00126   -0.02231    0.12337
 66 O     0.00090    0.15197    0.30084
 67 Sn   -0.00339    0.00291   -0.58829
 68 Sn    0.01601   -0.06844   -0.14609
 69 O     0.12746   -0.00462    0.07036
 70 O    -0.12718   -0.00465    0.07231
 71 O     0.00736    0.37809    0.41567
 72 N     0.15854   -0.03833   -0.48983
 73 N    -0.09629    0.01114   -0.06451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.492922    1.635596   26.507436    ( 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      3.273861    1.610236   24.310070    ( 0.0000,  0.0000,  0.0000)
  73 N      2.867487    1.621042   25.375796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:06:25  -2.52   +inf  -450.041260    4      1      
iter:   2  16:10:53  -3.37  -3.16  -450.024698    4      1      
iter:   3  16:15:21  -3.92  -3.36  -450.025181    3      1      
iter:   4  16:19:52  -3.85  -3.61  -450.022739    3      1      
iter:   5  16:24:19  -4.56  -3.88  -450.023449    3      1      
iter:   6  16:28:47  -4.59  -3.95  -450.023171    3      1      
iter:   7  16:33:15  -4.96  -4.09  -450.022743    3      1      
iter:   8  16:37:42  -5.42  -4.17  -450.022729    2      1      
iter:   9  16:42:10  -5.86  -4.38  -450.022895    2      1      
iter:  10  16:46:37  -6.16  -4.44  -450.023401    2      1      
iter:  11  16:51:06  -6.53  -4.68  -450.023179    2      1      
iter:  12  16:55:35  -6.71  -4.86  -450.023111    2      1      
iter:  13  17:00:02  -6.92  -4.96  -450.023007    2      1      
iter:  14  17:04:30  -7.11  -5.01  -450.023059    2      1      
iter:  15  17:08:58  -7.44  -5.26  -450.023074    2      1      

Converged after 15 iterations.

Dipole moment: (-58.940621, -43.508291, 0.644108) |e|*Ang

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

Kinetic:       +777.292732
Potential:     -736.272460
External:        +0.000000
XC:            -509.982037
Entropy (-ST):   -0.249909
Local:          +19.063646
--------------------------
Free energy:   -450.148029
Extrapolated:  -450.023074

Fermi level: -5.91950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.25604    0.21480
  0   316     -6.25548    0.21476
  0   317     -6.13456    0.19905
  0   318     -5.92927    0.11654

  1   315     -6.25531    0.42950
  1   316     -6.25522    0.42949
  1   317     -6.13091    0.39656
  1   318     -5.59181    0.01617



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41715
  1 Sn    0.00000    0.00511   -2.46445
  2 Sn    0.00000    0.01013    1.41455
  3 O    -2.38052   -0.00069   -0.70034
  4 O     2.38053   -0.00069   -0.70034
  5 O     0.00000   -0.00775    0.05468
  6 O    -0.00000   -0.00289    0.39126
  7 Sn   -0.00003   -0.00386    0.64811
  8 Sn    0.00008    0.00487    0.30222
  9 O    -0.92729    0.06570    0.05897
 10 O     0.92729    0.06569    0.05897
 11 O     0.00001   -0.01293   -0.23520
 12 O    -0.00052   -0.00064    0.09235
 13 Sn    0.00012    0.15628   -0.01882
 14 Sn   -0.00003    0.00784   -0.95131
 15 O    -0.11659    0.05089    0.10465
 16 O     0.11769    0.05072    0.10386
 17 O     0.02945   -0.00800   -0.25886
 18 O    -0.00085    0.00306    1.11570
 19 Sn   -0.03640   -1.21456   -1.10415
 20 Ir   -0.03973    0.02454    0.36043
 21 O     0.49284    0.05535    0.19300
 22 O    -0.52058    0.01690    0.13434
 23 O    -0.00373    0.01069    0.20414
 24 O     0.00000    0.00040    1.38088
 25 Sn    0.00000   -0.01662   -2.42664
 26 Sn   -0.00000   -0.00157    1.37032
 27 O    -2.40280   -0.02197   -0.71766
 28 O     2.40280   -0.02197   -0.71766
 29 O    -0.00000    0.00043    0.01482
 30 O     0.00000    0.00074    0.43967
 31 Sn   -0.00003   -0.01269    0.65599
 32 Sn   -0.00000   -0.07968    0.00923
 33 O    -0.98657   -0.07600    0.05893
 34 O     0.98657   -0.07599    0.05893
 35 O     0.00001   -0.07584   -0.40067
 36 O    -0.00008   -0.03158    0.10664
 37 Sn    0.00009   -0.12913   -0.00888
 38 Sn   -0.00013    0.07374   -0.23140
 39 O    -0.11361   -0.05162    0.09835
 40 O     0.11464   -0.05148    0.09755
 41 O    -0.00139    0.02669    0.12466
 42 O     0.00104   -0.15260    0.32057
 43 Sn   -0.03666    1.24410   -1.13622
 44 Sn    0.01695    0.08501   -0.15354
 45 O     0.51479   -0.06688    0.19270
 46 O    -0.54131   -0.03143    0.13851
 47 O     0.00724   -0.40123    0.40232
 48 O     0.00000   -0.00250    1.42036
 49 Sn   -0.00000    0.01148   -2.43030
 50 Sn   -0.00000   -0.00838    1.40943
 51 O    -2.40236    0.02275   -0.71669
 52 O     2.40236    0.02275   -0.71669
 53 O    -0.00000    0.00624    0.06555
 54 O     0.00000    0.00239    0.38953
 55 Sn    0.00003    0.01832    0.67533
 56 Sn   -0.00000    0.05821    0.04470
 57 O    -0.98608   -0.01212    0.08822
 58 O     0.98605   -0.01212    0.08817
 59 O     0.00001    0.04249   -0.31126
 60 O    -0.00008    0.01489    0.10124
 61 Sn   -0.00016    0.00107   -0.14446
 62 Sn   -0.00013   -0.08651   -0.21944
 63 O    -0.03771    0.00295    0.05976
 64 O     0.03746    0.00295    0.05977
 65 O    -0.00136   -0.02407    0.12459
 66 O     0.00101    0.15226    0.30188
 67 Sn   -0.00352    0.00286   -0.58771
 68 Sn    0.01671   -0.07007   -0.14668
 69 O     0.12657   -0.00460    0.07037
 70 O    -0.12636   -0.00462    0.07225
 71 O     0.00714    0.38047    0.41333
 72 N     0.06267    0.00246   -0.40855
 73 N    -0.15562    0.02056    0.05812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.502773    1.635927   26.504706    ( 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      3.273558    1.609425   24.302215    ( 0.0000,  0.0000,  0.0000)
  73 N      2.866057    1.622764   25.367868    ( 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  17:28:52  -3.23   +inf  -450.025525    3      1      
iter:   2  17:33:21  -4.00  -3.81  -450.024259    3      1      
iter:   3  17:37:51  -4.50  -3.93  -450.025157    3      1      
iter:   4  17:42:20  -4.53  -4.12  -450.026332    3      1      
iter:   5  17:46:49  -5.14  -4.22  -450.025539    2      1      
iter:   6  17:51:17  -5.32  -4.40  -450.024989    2      1      
iter:   7  17:55:45  -5.59  -4.46  -450.025605    2      1      
iter:   8  18:00:15  -6.15  -4.72  -450.025392    2      1      
iter:   9  18:04:44  -6.48  -4.85  -450.025652    2      1      
iter:  10  18:09:13  -6.72  -4.90  -450.025330    2      1      
iter:  11  18:13:43  -7.33  -5.11  -450.025430    2      1      
iter:  12  18:18:12  -7.63  -5.25  -450.025379    2      1      

Converged after 12 iterations.

Dipole moment: (-58.940195, -43.500958, 0.632073) |e|*Ang

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

Kinetic:       +777.386468
Potential:     -736.349317
External:        +0.000000
XC:            -510.001149
Entropy (-ST):   -0.248998
Local:          +19.063118
--------------------------
Free energy:   -450.149878
Extrapolated:  -450.025379

Fermi level: -5.92982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.26573    0.21476
  0   316     -6.26518    0.21472
  0   317     -6.14666    0.19942
  0   318     -5.93877    0.11608

  1   315     -6.26540    0.42946
  1   316     -6.26492    0.42940
  1   317     -6.14285    0.39725
  1   318     -5.60143    0.01606



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.41692
  1 Sn    0.00000    0.00513   -2.46368
  2 Sn    0.00000    0.01013    1.41555
  3 O    -2.38052   -0.00070   -0.70022
  4 O     2.38052   -0.00069   -0.70022
  5 O     0.00000   -0.00775    0.05427
  6 O    -0.00000   -0.00289    0.39082
  7 Sn   -0.00002   -0.00375    0.64891
  8 Sn    0.00005    0.00486    0.30522
  9 O    -0.92697    0.06536    0.05866
 10 O     0.92697    0.06534    0.05867
 11 O     0.00002   -0.01293   -0.23586
 12 O    -0.00058   -0.00064    0.08777
 13 Sn    0.00063    0.16357   -0.01519
 14 Sn   -0.00024    0.00784   -0.95345
 15 O    -0.11772    0.05043    0.10444
 16 O     0.11912    0.05009    0.10367
 17 O     0.03128   -0.00745   -0.27826
 18 O    -0.00081    0.00311    1.11887
 19 Sn   -0.03613   -1.22116   -1.10804
 20 Ir   -0.04644    0.02384    0.30791
 21 O     0.49548    0.05139    0.18697
 22 O    -0.52354    0.01440    0.12734
 23 O     0.00252    0.01008    0.09221
 24 O     0.00000    0.00040    1.38065
 25 Sn    0.00000   -0.01665   -2.42587
 26 Sn   -0.00000   -0.00157    1.37126
 27 O    -2.40280   -0.02196   -0.71754
 28 O     2.40280   -0.02196   -0.71754
 29 O    -0.00000    0.00049    0.01449
 30 O     0.00000    0.00082    0.43928
 31 Sn   -0.00002   -0.01280    0.65680
 32 Sn   -0.00001   -0.08001    0.01018
 33 O    -0.98626   -0.07567    0.05863
 34 O     0.98626   -0.07564    0.05863
 35 O     0.00002   -0.07563   -0.40118
 36 O    -0.00009   -0.03119    0.10633
 37 Sn    0.00058   -0.13652   -0.00526
 38 Sn   -0.00023    0.07290   -0.23136
 39 O    -0.11477   -0.05112    0.09814
 40 O     0.11609   -0.05082    0.09738
 41 O    -0.00140    0.02742    0.12506
 42 O     0.00103   -0.15277    0.32082
 43 Sn   -0.03633    1.25043   -1.13969
 44 Sn    0.01724    0.08622   -0.15599
 45 O     0.51633   -0.06378    0.18820
 46 O    -0.54303   -0.03009    0.13334
 47 O     0.00740   -0.40183    0.40003
 48 O     0.00000   -0.00252    1.42014
 49 Sn   -0.00000    0.01148   -2.42957
 50 Sn   -0.00000   -0.00838    1.41037
 51 O    -2.40235    0.02275   -0.71655
 52 O     2.40235    0.02275   -0.71655
 53 O    -0.00000    0.00618    0.06523
 54 O     0.00000    0.00230    0.38914
 55 Sn    0.00004    0.01832    0.67611
 56 Sn   -0.00001    0.05854    0.04564
 57 O    -0.98606   -0.01212    0.08814
 58 O     0.98603   -0.01212    0.08809
 59 O     0.00002    0.04228   -0.31176
 60 O    -0.00009    0.01450    0.10091
 61 Sn   -0.00015    0.00109   -0.14404
 62 Sn   -0.00023   -0.08569   -0.21936
 63 O    -0.03774    0.00294    0.05966
 64 O     0.03747    0.00294    0.05968
 65 O    -0.00137   -0.02484    0.12492
 66 O     0.00101    0.15237    0.30209
 67 Sn   -0.00350    0.00292   -0.58824
 68 Sn    0.01704   -0.07125   -0.14948
 69 O     0.12621   -0.00466    0.06940
 70 O    -0.12607   -0.00468    0.07139
 71 O     0.00728    0.38094    0.41096
 72 N     0.07869    0.00296   -0.33754
 73 N    -0.16146    0.01036    0.15644

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.511021    1.636164   26.504069    ( 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      3.272994    1.608859   24.295425    ( 0.0000,  0.0000,  0.0000)
  73 N      2.863807    1.624389   25.361511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:54:04  -3.36   +inf  -450.027229    3      1      
iter:   2  18:58:33  -4.13  -3.95  -450.028060    3      1      
iter:   3  19:03:00  -4.47  -4.06  -450.027775    3      1      
iter:   4  19:07:28  -4.67  -4.16  -450.028078    3      1      
iter:   5  19:11:56  -5.07  -4.19  -450.026865    2      1      
iter:   6  19:16:23  -5.59  -4.43  -450.026827    2      1      
iter:   7  19:20:51  -5.85  -4.45  -450.027451    2      1      
iter:   8  19:25:19  -6.01  -4.55  -450.027044    2      1      
iter:   9  19:29:47  -6.30  -4.66  -450.027085    2      1      
iter:  10  19:34:15  -6.74  -5.00  -450.027013    2      1      
iter:  11  19:38:43  -7.27  -5.08  -450.027066    2      1      
iter:  12  19:43:11  -7.63  -5.17  -450.027057    2      1      

Converged after 12 iterations.

Dipole moment: (-58.939685, -43.492516, 0.618391) |e|*Ang

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

Kinetic:       +777.244932
Potential:     -736.236847
External:        +0.000000
XC:            -509.973140
Entropy (-ST):   -0.247804
Local:          +19.061900
--------------------------
Free energy:   -450.150959
Extrapolated:  -450.027057

Fermi level: -5.94125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.27702    0.21475
  0   316     -6.27646    0.21471
  0   317     -6.16011    0.19983
  0   318     -5.94955    0.11572

  1   315     -6.27630    0.42939
  1   316     -6.27621    0.42937
  1   317     -6.15611    0.39802
  1   318     -5.61230    0.01597



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41751
  1 Sn    0.00000    0.00515   -2.46294
  2 Sn    0.00000    0.01013    1.41648
  3 O    -2.38072   -0.00070   -0.70039
  4 O     2.38072   -0.00070   -0.70039
  5 O     0.00000   -0.00775    0.05346
  6 O    -0.00000   -0.00288    0.38985
  7 Sn   -0.00002   -0.00367    0.64979
  8 Sn    0.00003    0.00485    0.30769
  9 O    -0.92683    0.06507    0.05806
 10 O     0.92682    0.06503    0.05806
 11 O     0.00002   -0.01293   -0.23674
 12 O    -0.00065   -0.00064    0.08364
 13 Sn    0.00098    0.16946   -0.01216
 14 Sn   -0.00041    0.00784   -0.95449
 15 O    -0.11889    0.05038    0.10449
 16 O     0.12060    0.04986    0.10365
 17 O     0.03372   -0.00716   -0.29554
 18 O    -0.00087    0.00312    1.12609
 19 Sn   -0.03649   -1.22547   -1.11023
 20 Ir   -0.05470    0.02338    0.26842
 21 O     0.49830    0.04922    0.18208
 22 O    -0.52619    0.01253    0.11987
 23 O     0.04809   -0.02285   -0.06006
 24 O     0.00000    0.00040    1.38126
 25 Sn    0.00000   -0.01666   -2.42513
 26 Sn    0.00000   -0.00158    1.37215
 27 O    -2.40300   -0.02196   -0.71772
 28 O     2.40300   -0.02196   -0.71772
 29 O    -0.00000    0.00054    0.01373
 30 O     0.00000    0.00091    0.43835
 31 Sn   -0.00002   -0.01289    0.65767
 32 Sn   -0.00001   -0.08031    0.01095
 33 O    -0.98612   -0.07537    0.05803
 34 O     0.98611   -0.07533    0.05803
 35 O     0.00002   -0.07548   -0.40195
 36 O    -0.00010   -0.03088    0.10594
 37 Sn    0.00092   -0.14248   -0.00225
 38 Sn   -0.00030    0.07219   -0.23112
 39 O    -0.11595   -0.05104    0.09819
 40 O     0.11758   -0.05056    0.09737
 41 O    -0.00143    0.02786    0.12556
 42 O     0.00102   -0.15308    0.32073
 43 Sn   -0.03663    1.25470   -1.14186
 44 Sn    0.01742    0.08695   -0.15800
 45 O     0.51837   -0.06229    0.18418
 46 O    -0.54483   -0.02902    0.12681
 47 O     0.00731   -0.40321    0.39740
 48 O     0.00000   -0.00251    1.42074
 49 Sn   -0.00000    0.01148   -2.42886
 50 Sn    0.00000   -0.00838    1.41126
 51 O    -2.40255    0.02275   -0.71673
 52 O     2.40255    0.02275   -0.71673
 53 O    -0.00000    0.00613    0.06447
 54 O     0.00000    0.00221    0.38822
 55 Sn    0.00005    0.01832    0.67691
 56 Sn   -0.00001    0.05885    0.04642
 57 O    -0.98617   -0.01213    0.08774
 58 O     0.98615   -0.01213    0.08768
 59 O     0.00002    0.04213   -0.31253
 60 O    -0.00010    0.01420    0.10052
 61 Sn   -0.00015    0.00112   -0.14358
 62 Sn   -0.00031   -0.08498   -0.21908
 63 O    -0.03776    0.00293    0.05952
 64 O     0.03747    0.00293    0.05954
 65 O    -0.00141   -0.02532    0.12534
 66 O     0.00102    0.15264    0.30197
 67 Sn   -0.00361    0.00296   -0.58825
 68 Sn    0.01727   -0.07179   -0.15143
 69 O     0.12603   -0.00470    0.06802
 70 O    -0.12589   -0.00471    0.07000
 71 O     0.00719    0.38235    0.40833
 72 N     0.06001    0.00344   -0.17817
 73 N    -0.12831    0.00307    0.24038

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.513676    1.635466   26.506538    ( 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      3.270866    1.608888   24.294491    ( 0.0000,  0.0000,  0.0000)
  73 N      2.859585    1.625563   25.362052    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:24:03  -3.87   +inf  -450.027723    3      1      
iter:   2  20:28:31  -4.53  -3.65  -450.030764    3      1      
iter:   3  20:32:59  -4.98  -3.82  -450.029326    3      1      
iter:   4  20:37:27  -4.93  -4.05  -450.028283    3      1      
iter:   5  20:41:54  -5.34  -4.33  -450.028062    2      1      
iter:   6  20:46:22  -5.75  -4.43  -450.027746    3      1      
iter:   7  20:50:51  -6.10  -4.55  -450.028194    2      1      
iter:   8  20:55:18  -6.38  -4.65  -450.028031    2      1      
iter:   9  20:59:46  -6.68  -4.79  -450.027771    2      1      
iter:  10  21:04:14  -6.95  -4.99  -450.027696    2      1      
iter:  11  21:08:42  -7.31  -5.12  -450.027786    2      1      
iter:  12  21:13:10  -7.83  -5.35  -450.027776    2      1      

Converged after 12 iterations.

Dipole moment: (-58.941042, -43.490236, 0.616940) |e|*Ang

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

Kinetic:       +776.945873
Potential:     -735.992690
External:        +0.000000
XC:            -509.918892
Entropy (-ST):   -0.247450
Local:          +19.061659
--------------------------
Free energy:   -450.151501
Extrapolated:  -450.027776

Fermi level: -5.94249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.27824    0.21474
  0   316     -6.27768    0.21470
  0   317     -6.16209    0.19998
  0   318     -5.95073    0.11569

  1   315     -6.27752    0.42938
  1   316     -6.27743    0.42937
  1   317     -6.15796    0.39827
  1   318     -5.61349    0.01596



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41764
  1 Sn    0.00000    0.00515   -2.46322
  2 Sn    0.00000    0.01013    1.41627
  3 O    -2.38070   -0.00070   -0.70050
  4 O     2.38070   -0.00070   -0.70049
  5 O     0.00000   -0.00774    0.05336
  6 O    -0.00000   -0.00288    0.38980
  7 Sn   -0.00001   -0.00364    0.64983
  8 Sn    0.00001    0.00486    0.30761
  9 O    -0.92685    0.06508    0.05802
 10 O     0.92684    0.06503    0.05801
 11 O     0.00003   -0.01292   -0.23680
 12 O    -0.00075   -0.00061    0.08326
 13 Sn    0.00133    0.16904   -0.01253
 14 Sn   -0.00056    0.00778   -0.95460
 15 O    -0.11879    0.05072    0.10446
 16 O     0.12088    0.04995    0.10354
 17 O     0.03708   -0.00774   -0.29900
 18 O    -0.00089    0.00314    1.12696
 19 Sn   -0.03628   -1.22607   -1.10904
 20 Ir   -0.07290    0.02554    0.28572
 21 O     0.49850    0.04925    0.18217
 22 O    -0.52662    0.01198    0.11748
 23 O     0.04234   -0.03265   -0.02645
 24 O     0.00000    0.00040    1.38138
 25 Sn    0.00000   -0.01666   -2.42542
 26 Sn    0.00000   -0.00158    1.37193
 27 O    -2.40297   -0.02196   -0.71782
 28 O     2.40297   -0.02196   -0.71782
 29 O    -0.00000    0.00054    0.01361
 30 O    -0.00000    0.00092    0.43829
 31 Sn   -0.00001   -0.01292    0.65771
 32 Sn   -0.00002   -0.08035    0.01097
 33 O    -0.98614   -0.07538    0.05800
 34 O     0.98613   -0.07533    0.05799
 35 O     0.00003   -0.07550   -0.40200
 36 O    -0.00011   -0.03102    0.10597
 37 Sn    0.00126   -0.14197   -0.00275
 38 Sn   -0.00038    0.07251   -0.23101
 39 O    -0.11581   -0.05139    0.09817
 40 O     0.11781   -0.05066    0.09727
 41 O    -0.00144    0.02773    0.12536
 42 O     0.00098   -0.15308    0.32042
 43 Sn   -0.03629    1.25529   -1.14077
 44 Sn    0.01726    0.08630   -0.15589
 45 O     0.51836   -0.06256    0.18425
 46 O    -0.54517   -0.02849    0.12415
 47 O     0.00742   -0.40334    0.39752
 48 O     0.00000   -0.00252    1.42086
 49 Sn   -0.00000    0.01147   -2.42915
 50 Sn    0.00000   -0.00837    1.41105
 51 O    -2.40253    0.02276   -0.71683
 52 O     2.40253    0.02276   -0.71683
 53 O    -0.00000    0.00613    0.06436
 54 O    -0.00000    0.00220    0.38816
 55 Sn    0.00006    0.01833    0.67695
 56 Sn   -0.00002    0.05888    0.04645
 57 O    -0.98619   -0.01213    0.08770
 58 O     0.98617   -0.01213    0.08764
 59 O     0.00003    0.04214   -0.31259
 60 O    -0.00011    0.01432    0.10052
 61 Sn   -0.00013    0.00115   -0.14356
 62 Sn   -0.00039   -0.08522   -0.21895
 63 O    -0.03776    0.00291    0.05940
 64 O     0.03745    0.00292    0.05943
 65 O    -0.00142   -0.02528    0.12513
 66 O     0.00100    0.15262    0.30162
 67 Sn   -0.00359    0.00304   -0.58737
 68 Sn    0.01719   -0.07093   -0.14920
 69 O     0.12576   -0.00473    0.06814
 70 O    -0.12563   -0.00473    0.07021
 71 O     0.00730    0.38245    0.40839
 72 N    -0.02860    0.00748    0.02826
 73 N    -0.01546   -0.01989    0.03229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O O                   
                                  
          OSn  NO   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      2.511558    1.634725   26.509956    ( 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      3.269469    1.609299   24.296638    ( 0.0000,  0.0000,  0.0000)
  73 N      2.857961    1.625295   25.364942    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:49:27  -4.05   +inf  -450.028211    3      1      
iter:   2  21:53:57  -4.83  -3.63  -450.031007    3      1      
iter:   3  21:58:25  -5.35  -3.81  -450.029335    3      1      
iter:   4  22:02:54  -5.11  -4.09  -450.028089    3      1      
iter:   5  22:07:24  -5.92  -4.45  -450.028036    2      1      
iter:   6  22:11:52  -6.04  -4.58  -450.027647    3      1      
iter:   7  22:16:21  -6.47  -4.73  -450.027889    2      1      
iter:   8  22:20:50  -6.90  -4.80  -450.027847    2      1      
iter:   9  22:25:20  -7.34  -4.90  -450.027794    2      1      
iter:  10  22:29:49  -7.37  -5.03  -450.027652    2      1      
iter:  11  22:34:20  -7.41  -5.20  -450.027672    2      1      

Converged after 11 iterations.

Dipole moment: (-58.941331, -43.490318, 0.617423) |e|*Ang

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

Kinetic:       +776.665164
Potential:     -735.767087
External:        +0.000000
XC:            -509.862583
Entropy (-ST):   -0.247641
Local:          +19.060655
--------------------------
Free energy:   -450.151492
Extrapolated:  -450.027672

Fermi level: -5.94207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.27777    0.21474
  0   316     -6.27721    0.21470
  0   317     -6.16152    0.19995
  0   318     -5.95051    0.11579

  1   315     -6.27718    0.42940
  1   316     -6.27696    0.42936
  1   317     -6.15740    0.39821
  1   318     -5.61327    0.01599



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.41768
  1 Sn    0.00000    0.00514   -2.46356
  2 Sn    0.00000    0.01013    1.41606
  3 O    -2.38045   -0.00070   -0.70005
  4 O     2.38045   -0.00070   -0.70004
  5 O     0.00000   -0.00775    0.05390
  6 O    -0.00000   -0.00288    0.39029
  7 Sn   -0.00001   -0.00367    0.64972
  8 Sn    0.00001    0.00487    0.30678
  9 O    -0.92692    0.06520    0.05835
 10 O     0.92691    0.06514    0.05834
 11 O     0.00003   -0.01292   -0.23648
 12 O    -0.00079   -0.00057    0.08473
 13 Sn    0.00134    0.16645   -0.01377
 14 Sn   -0.00056    0.00774   -0.95472
 15 O    -0.11832    0.05103    0.10451
 16 O     0.12052    0.05019    0.10353
 17 O     0.03823   -0.00836   -0.29284
 18 O    -0.00090    0.00312    1.12396
 19 Sn   -0.03626   -1.22749   -1.10930
 20 Ir   -0.08042    0.02717    0.31653
 21 O     0.49726    0.05058    0.18333
 22 O    -0.52542    0.01235    0.11725
 23 O     0.06243   -0.02832   -0.07753
 24 O     0.00000    0.00040    1.38143
 25 Sn    0.00000   -0.01665   -2.42576
 26 Sn    0.00000   -0.00158    1.37175
 27 O    -2.40272   -0.02196   -0.71737
 28 O     2.40272   -0.02196   -0.71737
 29 O    -0.00000    0.00052    0.01412
 30 O    -0.00000    0.00089    0.43876
 31 Sn   -0.00001   -0.01289    0.65759
 32 Sn   -0.00002   -0.08026    0.01090
 33 O    -0.98621   -0.07550    0.05832
 34 O     0.98620   -0.07544    0.05831
 35 O     0.00003   -0.07558   -0.40173
 36 O    -0.00011   -0.03121    0.10615
 37 Sn    0.00128   -0.13928   -0.00405
 38 Sn   -0.00039    0.07301   -0.23077
 39 O    -0.11529   -0.05173    0.09821
 40 O     0.11741   -0.05092    0.09726
 41 O    -0.00143    0.02737    0.12499
 42 O     0.00096   -0.15315    0.31993
 43 Sn   -0.03625    1.25670   -1.14116
 44 Sn    0.01708    0.08592   -0.15500
 45 O     0.51749   -0.06363    0.18472
 46 O    -0.54446   -0.02840    0.12300
 47 O     0.00737   -0.40286    0.39772
 48 O     0.00000   -0.00252    1.42091
 49 Sn   -0.00000    0.01147   -2.42949
 50 Sn    0.00000   -0.00837    1.41086
 51 O    -2.40228    0.02275   -0.71638
 52 O     2.40227    0.02275   -0.71638
 53 O    -0.00000    0.00615    0.06487
 54 O    -0.00000    0.00223    0.38862
 55 Sn    0.00006    0.01833    0.67680
 56 Sn   -0.00002    0.05880    0.04639
 57 O    -0.98617   -0.01213    0.08793
 58 O     0.98615   -0.01213    0.08787
 59 O     0.00003    0.04221   -0.31234
 60 O    -0.00011    0.01451    0.10069
 61 Sn   -0.00012    0.00115   -0.14369
 62 Sn   -0.00040   -0.08567   -0.21873
 63 O    -0.03775    0.00291    0.05939
 64 O     0.03744    0.00292    0.05942
 65 O    -0.00142   -0.02494    0.12479
 66 O     0.00098    0.15272    0.30116
 67 Sn   -0.00360    0.00304   -0.58704
 68 Sn    0.01701   -0.07054   -0.14819
 69 O     0.12592   -0.00470    0.06781
 70 O    -0.12575   -0.00470    0.06987
 71 O     0.00726    0.38201    0.40861
 72 N    -0.06138    0.00894    0.07181
 73 N    -0.01110   -0.01757    0.00704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.513906    1.631325   26.518287    ( 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      3.265522    1.610381   24.298221    ( 0.0000,  0.0000,  0.0000)
  73 N      2.855029    1.623895   25.370458    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:50:25  -3.36   +inf  -450.035556    4      1      
iter:   2  22:54:53  -4.07  -3.23  -450.039813    3      1      
iter:   3  22:59:22  -4.58  -3.40  -450.033870    3      1      
iter:   4  23:03:50  -4.34  -3.66  -450.028410    3      1      
iter:   5  23:08:18  -4.96  -4.03  -450.028661    2      1      
iter:   6  23:12:46  -5.24  -4.10  -450.027456    3      1      
iter:   7  23:17:14  -5.61  -4.34  -450.027925    2      1      
iter:   8  23:21:41  -5.94  -4.29  -450.027838    3      1      
iter:   9  23:26:10  -6.21  -4.50  -450.027430    2      1      
iter:  10  23:30:38  -6.41  -4.63  -450.027149    2      1      
iter:  11  23:35:06  -6.73  -4.71  -450.027286    2      1      
iter:  12  23:39:35  -6.88  -4.86  -450.027461    2      1      
iter:  13  23:44:03  -7.71  -5.17  -450.027424    2      1      

Converged after 13 iterations.

Dipole moment: (-58.942411, -43.488328, 0.614926) |e|*Ang

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

Kinetic:       +775.974597
Potential:     -735.215991
External:        +0.000000
XC:            -509.721563
Entropy (-ST):   -0.247262
Local:          +19.059164
--------------------------
Free energy:   -450.151055
Extrapolated:  -450.027424

Fermi level: -5.94409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.28009    0.21476
  0   316     -6.27953    0.21472
  0   317     -6.16421    0.20008
  0   318     -5.95254    0.11580

  1   315     -6.27930    0.42941
  1   316     -6.27903    0.42937
  1   317     -6.16002    0.39846
  1   318     -5.61520    0.01598



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41888
  1 Sn    0.00000    0.00513   -2.46381
  2 Sn    0.00000    0.01013    1.41562
  3 O    -2.38107   -0.00070   -0.70058
  4 O     2.38107   -0.00070   -0.70058
  5 O     0.00001   -0.00774    0.05382
  6 O    -0.00001   -0.00288    0.39048
  7 Sn   -0.00000   -0.00373    0.64918
  8 Sn   -0.00004    0.00489    0.30529
  9 O    -0.92706    0.06535    0.05851
 10 O     0.92705    0.06528    0.05849
 11 O     0.00004   -0.01290   -0.23618
 12 O    -0.00090   -0.00047    0.08645
 13 Sn    0.00189    0.16416   -0.01459
 14 Sn   -0.00083    0.00763   -0.95495
 15 O    -0.11783    0.05166    0.10441
 16 O     0.12045    0.05055    0.10344
 17 O     0.04190   -0.01027   -0.28477
 18 O    -0.00108    0.00309    1.12525
 19 Sn   -0.03570   -1.22903   -1.11013
 20 Ir   -0.10725    0.03324    0.34555
 21 O     0.49758    0.05181    0.18310
 22 O    -0.52603    0.01103    0.11235
 23 O     0.10417   -0.04932   -0.12474
 24 O    -0.00000    0.00040    1.38262
 25 Sn    0.00000   -0.01664   -2.42602
 26 Sn    0.00000   -0.00157    1.37130
 27 O    -2.40334   -0.02197   -0.71792
 28 O     2.40334   -0.02197   -0.71791
 29 O     0.00000    0.00049    0.01405
 30 O    -0.00000    0.00085    0.43892
 31 Sn    0.00000   -0.01285    0.65704
 32 Sn   -0.00003   -0.08011    0.01007
 33 O    -0.98634   -0.07565    0.05848
 34 O     0.98632   -0.07557    0.05846
 35 O     0.00004   -0.07573   -0.40144
 36 O    -0.00012   -0.03143    0.10619
 37 Sn    0.00184   -0.13671   -0.00509
 38 Sn   -0.00048    0.07360   -0.23031
 39 O    -0.11466   -0.05242    0.09812
 40 O     0.11721   -0.05133    0.09718
 41 O    -0.00137    0.02700    0.12412
 42 O     0.00086   -0.15322    0.31894
 43 Sn   -0.03558    1.25829   -1.14207
 44 Sn    0.01654    0.08534   -0.15529
 45 O     0.51830   -0.06448    0.18314
 46 O    -0.54592   -0.02605    0.11601
 47 O     0.00731   -0.40275    0.39593
 48 O    -0.00000   -0.00250    1.42211
 49 Sn   -0.00000    0.01147   -2.42973
 50 Sn    0.00000   -0.00838    1.41043
 51 O    -2.40290    0.02276   -0.71693
 52 O     2.40290    0.02276   -0.71693
 53 O     0.00000    0.00616    0.06478
 54 O    -0.00000    0.00227    0.38878
 55 Sn    0.00006    0.01835    0.67641
 56 Sn   -0.00003    0.05864    0.04558
 57 O    -0.98619   -0.01213    0.08802
 58 O     0.98618   -0.01213    0.08796
 59 O     0.00004    0.04234   -0.31209
 60 O    -0.00011    0.01471    0.10072
 61 Sn   -0.00010    0.00115   -0.14355
 62 Sn   -0.00049   -0.08613   -0.21831
 63 O    -0.03766    0.00291    0.05907
 64 O     0.03735    0.00291    0.05911
 65 O    -0.00137   -0.02465    0.12405
 66 O     0.00089    0.15284    0.30027
 67 Sn   -0.00357    0.00304   -0.58743
 68 Sn    0.01654   -0.07017   -0.14849
 69 O     0.12591   -0.00468    0.06652
 70 O    -0.12571   -0.00466    0.06860
 71 O     0.00722    0.38198    0.40682
 72 N    -0.16399    0.00564    0.39148
 73 N     0.09513   -0.01110   -0.26624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.524125    1.628427   26.518782    ( 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      3.263438    1.610501   24.297065    ( 0.0000,  0.0000,  0.0000)
  73 N      2.855119    1.623210   25.368197    ( 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  00:15:48  -3.48   +inf  -450.032244    3      1      
iter:   2  00:20:17  -4.23  -3.60  -450.027341    3      1      
iter:   3  00:24:46  -4.71  -3.78  -450.028233    3      1      
iter:   4  00:29:14  -4.78  -4.00  -450.028447    3      1      
iter:   5  00:33:41  -5.13  -4.29  -450.029123    3      1      
iter:   6  00:38:10  -5.50  -4.41  -450.029155    2      1      
iter:   7  00:42:38  -5.87  -4.47  -450.028596    2      1      
iter:   8  00:47:06  -6.16  -4.66  -450.028637    2      1      
iter:   9  00:51:34  -6.52  -4.80  -450.028776    2      1      
iter:  10  00:56:02  -6.86  -4.93  -450.028922    2      1      
iter:  11  01:00:32  -7.13  -5.08  -450.028874    2      1      
iter:  12  01:05:01  -7.57  -5.27  -450.028880    2      1      

Converged after 12 iterations.

Dipole moment: (-58.942862, -43.489214, 0.613479) |e|*Ang

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

Kinetic:       +776.290462
Potential:     -735.470007
External:        +0.000000
XC:            -509.787733
Entropy (-ST):   -0.247196
Local:          +19.061996
--------------------------
Free energy:   -450.152478
Extrapolated:  -450.028880

Fermi level: -5.94532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.28129    0.21476
  0   316     -6.28073    0.21472
  0   317     -6.16570    0.20013
  0   318     -5.95361    0.11571

  1   315     -6.28051    0.42941
  1   316     -6.28034    0.42938
  1   317     -6.16143    0.39853
  1   318     -5.61629    0.01596



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41732
  1 Sn    0.00000    0.00514   -2.46332
  2 Sn    0.00000    0.01013    1.41547
  3 O    -2.38096   -0.00070   -0.70095
  4 O     2.38096   -0.00070   -0.70095
  5 O     0.00001   -0.00774    0.05352
  6 O    -0.00001   -0.00289    0.39017
  7 Sn    0.00001   -0.00372    0.64940
  8 Sn   -0.00006    0.00489    0.30631
  9 O    -0.92693    0.06524    0.05837
 10 O     0.92691    0.06514    0.05835
 11 O     0.00004   -0.01289   -0.23611
 12 O    -0.00104   -0.00042    0.08514
 13 Sn    0.00221    0.16614   -0.01398
 14 Sn   -0.00092    0.00759   -0.95542
 15 O    -0.11800    0.05138    0.10458
 16 O     0.12108    0.04994    0.10349
 17 O     0.04536   -0.01101   -0.29077
 18 O    -0.00097    0.00310    1.12528
 19 Sn   -0.03579   -1.22842   -1.10614
 20 Ir   -0.12067    0.03631    0.34544
 21 O     0.49713    0.05099    0.18846
 22 O    -0.52575    0.01048    0.11602
 23 O     0.05859   -0.03472   -0.11556
 24 O    -0.00000    0.00040    1.38107
 25 Sn    0.00000   -0.01666   -2.42551
 26 Sn   -0.00000   -0.00158    1.37119
 27 O    -2.40323   -0.02196   -0.71828
 28 O     2.40323   -0.02196   -0.71827
 29 O     0.00000    0.00052    0.01374
 30 O    -0.00001    0.00088    0.43866
 31 Sn    0.00001   -0.01286    0.65726
 32 Sn   -0.00004   -0.08023    0.01049
 33 O    -0.98620   -0.07552    0.05833
 34 O     0.98618   -0.07543    0.05830
 35 O     0.00005   -0.07563   -0.40147
 36 O    -0.00013   -0.03127    0.10622
 37 Sn    0.00216   -0.13864   -0.00454
 38 Sn   -0.00058    0.07328   -0.23066
 39 O    -0.11477   -0.05217    0.09830
 40 O     0.11779   -0.05075    0.09724
 41 O    -0.00138    0.02737    0.12453
 42 O     0.00084   -0.15316    0.31987
 43 Sn   -0.03553    1.25765   -1.13801
 44 Sn    0.01663    0.08561   -0.15053
 45 O     0.51772   -0.06400    0.18849
 46 O    -0.54567   -0.02547    0.11922
 47 O     0.00747   -0.40379    0.39861
 48 O    -0.00000   -0.00250    1.42055
 49 Sn   -0.00000    0.01148   -2.42926
 50 Sn   -0.00000   -0.00837    1.41030
 51 O    -2.40279    0.02275   -0.71728
 52 O     2.40279    0.02275   -0.71728
 53 O     0.00000    0.00614    0.06447
 54 O    -0.00001    0.00224    0.38850
 55 Sn    0.00007    0.01835    0.67651
 56 Sn   -0.00004    0.05876    0.04600
 57 O    -0.98615   -0.01213    0.08790
 58 O     0.98614   -0.01213    0.08784
 59 O     0.00005    0.04223   -0.31214
 60 O    -0.00013    0.01454    0.10073
 61 Sn   -0.00010    0.00117   -0.14356
 62 Sn   -0.00059   -0.08577   -0.21869
 63 O    -0.03777    0.00290    0.05940
 64 O     0.03744    0.00290    0.05943
 65 O    -0.00139   -0.02507    0.12450
 66 O     0.00089    0.15280    0.30123
 67 Sn   -0.00350    0.00305   -0.58522
 68 Sn    0.01671   -0.07061   -0.14394
 69 O     0.12548   -0.00467    0.06906
 70 O    -0.12534   -0.00464    0.07122
 71 O     0.00739    0.38302    0.40948
 72 N    -0.08908    0.00463    0.17775
 73 N     0.04095   -0.01280   -0.08102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.545931    1.624350   26.515093    ( 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      3.262126    1.610050   24.290043    ( 0.0000,  0.0000,  0.0000)
  73 N      2.857547    1.622506   25.360570    ( 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  01:41:52  -2.80   +inf  -450.043113    3      1      
iter:   2  01:46:21  -3.60  -3.24  -450.029192    3      1      
iter:   3  01:50:50  -4.09  -3.45  -450.030068    3      1      
iter:   4  01:55:19  -4.06  -3.70  -450.028613    3      1      
iter:   5  01:59:48  -4.62  -3.95  -450.029886    3      1      
iter:   6  02:04:16  -4.92  -4.08  -450.030212    3      1      
iter:   7  02:08:44  -5.11  -4.17  -450.029267    3      1      
iter:   8  02:13:14  -5.59  -4.26  -450.029301    2      1      
iter:   9  02:17:43  -5.96  -4.42  -450.029381    2      1      
iter:  10  02:22:13  -6.12  -4.56  -450.029855    2      1      
iter:  11  02:26:43  -6.62  -4.73  -450.029777    2      1      
iter:  12  02:31:13  -7.04  -4.84  -450.029714    2      1      
iter:  13  02:35:43  -7.14  -4.94  -450.029602    2      1      
iter:  14  02:40:13  -7.33  -5.11  -450.029681    2      1      
iter:  15  02:44:42  -7.56  -5.23  -450.029647    2      1      

Converged after 15 iterations.

Dipole moment: (-58.943438, -43.487644, 0.607130) |e|*Ang

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

Kinetic:       +776.980138
Potential:     -736.012032
External:        +0.000000
XC:            -509.936629
Entropy (-ST):   -0.246547
Local:          +19.062150
--------------------------
Free energy:   -450.152921
Extrapolated:  -450.029647

Fermi level: -5.95078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.28639    0.21473
  0   316     -6.28583    0.21469
  0   317     -6.17251    0.20040
  0   318     -5.95852    0.11541

  1   315     -6.28568    0.42936
  1   316     -6.28558    0.42935
  1   317     -6.16805    0.39901
  1   318     -5.62134    0.01590



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41656
  1 Sn    0.00000    0.00516   -2.46273
  2 Sn    0.00000    0.01013    1.41646
  3 O    -2.38064   -0.00071   -0.70086
  4 O     2.38064   -0.00071   -0.70086
  5 O     0.00001   -0.00775    0.05298
  6 O    -0.00001   -0.00289    0.38927
  7 Sn    0.00001   -0.00364    0.65047
  8 Sn   -0.00010    0.00488    0.30982
  9 O    -0.92665    0.06487    0.05783
 10 O     0.92662    0.06475    0.05779
 11 O     0.00006   -0.01289   -0.23684
 12 O    -0.00124   -0.00038    0.08009
 13 Sn    0.00280    0.17381   -0.01051
 14 Sn   -0.00121    0.00757   -0.95656
 15 O    -0.11921    0.05100    0.10478
 16 O     0.12296    0.04914    0.10351
 17 O     0.05043   -0.01137   -0.31137
 18 O    -0.00107    0.00310    1.13033
 19 Sn   -0.03596   -1.22914   -1.10569
 20 Ir   -0.13822    0.03825    0.29028
 21 O     0.49901    0.04871    0.18859
 22 O    -0.52733    0.00881    0.11365
 23 O    -0.01314    0.04305    0.01285
 24 O    -0.00000    0.00040    1.38033
 25 Sn    0.00000   -0.01668   -2.42492
 26 Sn   -0.00000   -0.00159    1.37214
 27 O    -2.40292   -0.02195   -0.71818
 28 O     2.40292   -0.02195   -0.71818
 29 O     0.00000    0.00059    0.01323
 30 O    -0.00001    0.00098    0.43781
 31 Sn    0.00001   -0.01295    0.65832
 32 Sn   -0.00005   -0.08063    0.01168
 33 O    -0.98592   -0.07516    0.05780
 34 O     0.98590   -0.07503    0.05775
 35 O     0.00006   -0.07540   -0.40214
 36 O    -0.00014   -0.03086    0.10593
 37 Sn    0.00275   -0.14631   -0.00110
 38 Sn   -0.00073    0.07204   -0.23116
 39 O    -0.11594   -0.05180    0.09851
 40 O     0.11964   -0.04994    0.09729
 41 O    -0.00143    0.02815    0.12538
 42 O     0.00081   -0.15332    0.32049
 43 Sn   -0.03552    1.25846   -1.13774
 44 Sn    0.01682    0.08615   -0.15037
 45 O     0.51907   -0.06243    0.18907
 46 O    -0.54687   -0.02418    0.11676
 47 O     0.00743   -0.40504    0.39883
 48 O    -0.00000   -0.00251    1.41981
 49 Sn   -0.00000    0.01148   -2.42871
 50 Sn   -0.00000   -0.00836    1.41125
 51 O    -2.40247    0.02274   -0.71718
 52 O     2.40247    0.02274   -0.71718
 53 O     0.00000    0.00608    0.06397
 54 O    -0.00001    0.00214    0.38766
 55 Sn    0.00008    0.01836    0.67743
 56 Sn   -0.00005    0.05917    0.04719
 57 O    -0.98619   -0.01213    0.08756
 58 O     0.98619   -0.01214    0.08750
 59 O     0.00006    0.04200   -0.31282
 60 O    -0.00014    0.01414    0.10044
 61 Sn   -0.00009    0.00119   -0.14326
 62 Sn   -0.00074   -0.08451   -0.21920
 63 O    -0.03788    0.00289    0.05956
 64 O     0.03751    0.00290    0.05959
 65 O    -0.00145   -0.02591    0.12532
 66 O     0.00089    0.15295    0.30184
 67 Sn   -0.00361    0.00302   -0.58491
 68 Sn    0.01701   -0.07119   -0.14376
 69 O     0.12522   -0.00467    0.06962
 70 O    -0.12507   -0.00461    0.07177
 71 O     0.00740    0.38438    0.40976
 72 N    -0.00981    0.00634    0.02008
 73 N     0.03172   -0.01849    0.02800

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O O                   
                                  
          OSn  NO   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      2.550284    1.625409   26.511132    ( 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      3.264651    1.609612   24.286607    ( 0.0000,  0.0000,  0.0000)
  73 N      2.861524    1.622177   25.356741    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:13:36  -3.69   +inf  -450.032625    3      1      
iter:   2  03:18:05  -4.53  -3.60  -450.027763    3      1      
iter:   3  03:22:34  -5.09  -3.79  -450.028743    3      1      
iter:   4  03:27:02  -4.94  -4.06  -450.029129    3      1      
iter:   5  03:31:30  -5.75  -4.37  -450.029389    2      1      
iter:   6  03:35:59  -5.79  -4.52  -450.029467    3      1      
iter:   7  03:40:27  -6.15  -4.61  -450.029339    3      1      
iter:   8  03:44:56  -6.63  -4.71  -450.029315    2      1      
iter:   9  03:49:24  -7.02  -4.86  -450.029361    2      1      
iter:  10  03:53:52  -7.16  -4.96  -450.029516    2      1      
iter:  11  03:58:21  -7.51  -5.16  -450.029503    2      1      

Converged after 11 iterations.

Dipole moment: (-58.942560, -43.486844, 0.604802) |e|*Ang

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

Kinetic:       +777.292799
Potential:     -736.264888
External:        +0.000000
XC:            -509.997525
Entropy (-ST):   -0.246226
Local:          +19.063223
--------------------------
Free energy:   -450.152616
Extrapolated:  -450.029503

Fermi level: -5.95281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.28831    0.21473
  0   316     -6.28775    0.21469
  0   317     -6.17496    0.20048
  0   318     -5.96014    0.11518

  1   315     -6.28756    0.42934
  1   316     -6.28750    0.42933
  1   317     -6.17050    0.39918
  1   318     -5.62298    0.01584



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41687
  1 Sn    0.00000    0.00517   -2.46215
  2 Sn    0.00000    0.01013    1.41698
  3 O    -2.38104   -0.00071   -0.70115
  4 O     2.38104   -0.00071   -0.70115
  5 O     0.00001   -0.00774    0.05249
  6 O    -0.00001   -0.00289    0.38890
  7 Sn    0.00001   -0.00357    0.65078
  8 Sn   -0.00009    0.00486    0.31096
  9 O    -0.92655    0.06472    0.05766
 10 O     0.92652    0.06460    0.05763
 11 O     0.00005   -0.01290   -0.23712
 12 O    -0.00120   -0.00044    0.07812
 13 Sn    0.00256    0.17724   -0.00905
 14 Sn   -0.00112    0.00763   -0.95644
 15 O    -0.11988    0.05063    0.10483
 16 O     0.12348    0.04888    0.10356
 17 O     0.04912   -0.01043   -0.32122
 18 O    -0.00106    0.00311    1.13418
 19 Sn   -0.03557   -1.22849   -1.10728
 20 Ir   -0.12698    0.03504    0.24837
 21 O     0.50092    0.04646    0.18529
 22 O    -0.52891    0.00784    0.11263
 23 O    -0.02158    0.04057    0.04103
 24 O    -0.00000    0.00040    1.38064
 25 Sn    0.00000   -0.01669   -2.42433
 26 Sn   -0.00000   -0.00159    1.37263
 27 O    -2.40331   -0.02195   -0.71847
 28 O     2.40331   -0.02195   -0.71847
 29 O     0.00000    0.00061    0.01280
 30 O    -0.00001    0.00101    0.43746
 31 Sn    0.00001   -0.01301    0.65863
 32 Sn   -0.00005   -0.08076    0.01184
 33 O    -0.98583   -0.07500    0.05763
 34 O     0.98580   -0.07489    0.05759
 35 O     0.00006   -0.07530   -0.40235
 36 O    -0.00014   -0.03066    0.10590
 37 Sn    0.00250   -0.14986    0.00049
 38 Sn   -0.00071    0.07154   -0.23139
 39 O    -0.11668   -0.05140    0.09856
 40 O     0.12022   -0.04966    0.09733
 41 O    -0.00145    0.02860    0.12596
 42 O     0.00084   -0.15324    0.32120
 43 Sn   -0.03521    1.25779   -1.13902
 44 Sn    0.01689    0.08685   -0.15264
 45 O     0.52068   -0.06024    0.18656
 46 O    -0.54800   -0.02358    0.11703
 47 O     0.00736   -0.40533    0.39743
 48 O    -0.00000   -0.00250    1.42012
 49 Sn   -0.00000    0.01148   -2.42813
 50 Sn   -0.00000   -0.00836    1.41175
 51 O    -2.40287    0.02275   -0.71747
 52 O     2.40287    0.02275   -0.71747
 53 O     0.00000    0.00606    0.06353
 54 O    -0.00001    0.00211    0.38731
 55 Sn    0.00008    0.01835    0.67780
 56 Sn   -0.00005    0.05929    0.04735
 57 O    -0.98623   -0.01214    0.08752
 58 O     0.98622   -0.01214    0.08746
 59 O     0.00006    0.04191   -0.31300
 60 O    -0.00014    0.01394    0.10043
 61 Sn   -0.00009    0.00118   -0.14309
 62 Sn   -0.00072   -0.08409   -0.21943
 63 O    -0.03792    0.00290    0.05964
 64 O     0.03756    0.00291    0.05967
 65 O    -0.00147   -0.02630    0.12587
 66 O     0.00091    0.15288    0.30254
 67 Sn   -0.00360    0.00297   -0.58571
 68 Sn    0.01705   -0.07204   -0.14634
 69 O     0.12485   -0.00470    0.06966
 70 O    -0.12471   -0.00466    0.07179
 71 O     0.00730    0.38459    0.40836
 72 N    -0.02344    0.00405   -0.02430
 73 N    -0.00806   -0.00804    0.10495

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O O                   
                                  
          OSn  NO   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      2.548984    1.628100   26.509232    ( 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      3.266219    1.609373   24.286210    ( 0.0000,  0.0000,  0.0000)
  73 N      2.864865    1.622071   25.356897    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:14:57  -4.05   +inf  -450.029868    3      1      
iter:   2  04:19:26  -4.77  -3.99  -450.028424    3      1      
iter:   3  04:23:55  -5.19  -4.13  -450.028932    3      1      
iter:   4  04:28:25  -5.22  -4.35  -450.029221    3      1      
iter:   5  04:32:55  -5.79  -4.59  -450.029413    2      1      
iter:   6  04:37:24  -6.08  -4.79  -450.029473    2      1      
iter:   7  04:41:54  -6.38  -4.76  -450.029318    3      1      
iter:   8  04:46:22  -6.57  -5.00  -450.029340    2      1      
iter:   9  04:50:51  -6.99  -5.10  -450.029434    2      1      
iter:  10  04:55:20  -7.48  -5.21  -450.029405    2      1      

Converged after 10 iterations.

Dipole moment: (-58.942172, -43.487850, 0.607305) |e|*Ang

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

Kinetic:       +777.408488
Potential:     -736.356963
External:        +0.000000
XC:            -510.021724
Entropy (-ST):   -0.246471
Local:          +19.064029
--------------------------
Free energy:   -450.152640
Extrapolated:  -450.029405

Fermi level: -5.95090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.28628    0.21472
  0   316     -6.28572    0.21468
  0   317     -6.17250    0.20037
  0   318     -5.95814    0.11513

  1   315     -6.28574    0.42936
  1   316     -6.28549    0.42932
  1   317     -6.16814    0.39900
  1   318     -5.62097    0.01582



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41707
  1 Sn    0.00000    0.00517   -2.46234
  2 Sn    0.00000    0.01013    1.41668
  3 O    -2.38124   -0.00071   -0.70117
  4 O     2.38124   -0.00071   -0.70117
  5 O     0.00001   -0.00774    0.05253
  6 O    -0.00001   -0.00289    0.38903
  7 Sn    0.00001   -0.00353    0.65074
  8 Sn   -0.00007    0.00485    0.31085
  9 O    -0.92655    0.06471    0.05768
 10 O     0.92653    0.06460    0.05764
 11 O     0.00005   -0.01291   -0.23721
 12 O    -0.00114   -0.00050    0.07791
 13 Sn    0.00235    0.17699   -0.00941
 14 Sn   -0.00103    0.00771   -0.95688
 15 O    -0.11988    0.05046    0.10452
 16 O     0.12326    0.04885    0.10331
 17 O     0.04727   -0.00936   -0.32215
 18 O    -0.00100    0.00313    1.13052
 19 Sn   -0.03512   -1.22978   -1.10900
 20 Ir   -0.11734    0.03073    0.23945
 21 O     0.50020    0.04635    0.18355
 22 O    -0.52833    0.00802    0.11263
 23 O    -0.01741    0.03973    0.11056
 24 O     0.00000    0.00040    1.38083
 25 Sn    0.00000   -0.01669   -2.42453
 26 Sn   -0.00000   -0.00159    1.37232
 27 O    -2.40352   -0.02195   -0.71849
 28 O     2.40352   -0.02195   -0.71849
 29 O     0.00000    0.00061    0.01284
 30 O    -0.00001    0.00101    0.43757
 31 Sn    0.00001   -0.01304    0.65860
 32 Sn   -0.00004   -0.08076    0.01181
 33 O    -0.98584   -0.07501    0.05765
 34 O     0.98581   -0.07490    0.05761
 35 O     0.00005   -0.07528   -0.40240
 36 O    -0.00013   -0.03068    0.10589
 37 Sn    0.00229   -0.14974    0.00030
 38 Sn   -0.00066    0.07153   -0.23154
 39 O    -0.11677   -0.05120    0.09824
 40 O     0.12008   -0.04961    0.09706
 41 O    -0.00145    0.02865    0.12587
 42 O     0.00087   -0.15318    0.32114
 43 Sn   -0.03499    1.25907   -1.14095
 44 Sn    0.01687    0.08680   -0.15389
 45 O     0.52013   -0.05982    0.18501
 46 O    -0.54736   -0.02392    0.11776
 47 O     0.00736   -0.40426    0.39745
 48 O     0.00000   -0.00250    1.42030
 49 Sn   -0.00000    0.01148   -2.42833
 50 Sn   -0.00000   -0.00836    1.41143
 51 O    -2.40307    0.02275   -0.71749
 52 O     2.40307    0.02275   -0.71749
 53 O     0.00000    0.00605    0.06358
 54 O    -0.00001    0.00211    0.38743
 55 Sn    0.00007    0.01834    0.67776
 56 Sn   -0.00004    0.05930    0.04730
 57 O    -0.98623   -0.01213    0.08755
 58 O     0.98623   -0.01213    0.08749
 59 O     0.00006    0.04190   -0.31302
 60 O    -0.00013    0.01398    0.10044
 61 Sn   -0.00009    0.00115   -0.14339
 62 Sn   -0.00067   -0.08417   -0.21958
 63 O    -0.03795    0.00292    0.05950
 64 O     0.03760    0.00293    0.05953
 65 O    -0.00145   -0.02627    0.12574
 66 O     0.00091    0.15281    0.30245
 67 Sn   -0.00354    0.00288   -0.58636
 68 Sn    0.01691   -0.07189   -0.14724
 69 O     0.12502   -0.00470    0.06917
 70 O    -0.12487   -0.00467    0.07129
 71 O     0.00732    0.38355    0.40855
 72 N    -0.03550   -0.00092   -0.00419
 73 N    -0.00817    0.00223    0.05081

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O O                   
                                  
          OSn  NO   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      2.553054    1.628026   26.510823    ( 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      3.265045    1.609420   24.285551    ( 0.0000,  0.0000,  0.0000)
  73 N      2.865354    1.621854   25.357096    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:31:01  -4.25   +inf  -450.029307    3      1      
iter:   2  05:35:30  -5.06  -4.38  -450.029762    2      1      
iter:   3  05:39:59  -5.47  -4.54  -450.029651    3      1      
iter:   4  05:44:28  -5.70  -4.71  -450.029790    3      1      
iter:   5  05:48:58  -6.06  -4.80  -450.029439    2      1      
iter:   6  05:53:28  -6.57  -4.97  -450.029441    2      1      
iter:   7  05:57:57  -6.59  -4.96  -450.029408    2      1      
iter:   8  06:02:27  -6.79  -4.99  -450.029572    2      1      
iter:   9  06:06:56  -7.36  -5.18  -450.029529    2      1      
iter:  10  06:11:21  -7.85  -5.23  -450.029538    2      1      

Converged after 10 iterations.

Dipole moment: (-58.942404, -43.486270, 0.605009) |e|*Ang

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

Kinetic:       +777.339515
Potential:     -736.297228
External:        +0.000000
XC:            -510.010643
Entropy (-ST):   -0.246410
Local:          +19.062022
--------------------------
Free energy:   -450.152743
Extrapolated:  -450.029538

Fermi level: -5.95270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.28822    0.21473
  0   316     -6.28766    0.21469
  0   317     -6.17430    0.20037
  0   318     -5.96004    0.11519

  1   315     -6.28752    0.42935
  1   316     -6.28742    0.42934
  1   317     -6.16993    0.39899
  1   318     -5.62289    0.01584



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41727
  1 Sn    0.00000    0.00517   -2.46255
  2 Sn    0.00000    0.01014    1.41681
  3 O    -2.38097   -0.00071   -0.70124
  4 O     2.38097   -0.00071   -0.70124
  5 O     0.00001   -0.00774    0.05231
  6 O    -0.00001   -0.00288    0.38871
  7 Sn    0.00000   -0.00351    0.65080
  8 Sn   -0.00008    0.00486    0.31100
  9 O    -0.92658    0.06465    0.05735
 10 O     0.92656    0.06454    0.05732
 11 O     0.00005   -0.01291   -0.23754
 12 O    -0.00110   -0.00050    0.07743
 13 Sn    0.00265    0.17747   -0.00894
 14 Sn   -0.00118    0.00771   -0.95689
 15 O    -0.11981    0.05045    0.10466
 16 O     0.12327    0.04880    0.10348
 17 O     0.04797   -0.00928   -0.32340
 18 O    -0.00105    0.00309    1.12955
 19 Sn   -0.03541   -1.23244   -1.10911
 20 Ir   -0.12351    0.03061    0.23884
 21 O     0.49912    0.04795    0.18440
 22 O    -0.52748    0.00775    0.11038
 23 O    -0.03177    0.04377    0.05815
 24 O    -0.00000    0.00040    1.38104
 25 Sn    0.00000   -0.01668   -2.42475
 26 Sn    0.00000   -0.00159    1.37245
 27 O    -2.40325   -0.02196   -0.71857
 28 O     2.40325   -0.02196   -0.71857
 29 O     0.00000    0.00062    0.01264
 30 O    -0.00001    0.00103    0.43727
 31 Sn    0.00001   -0.01306    0.65867
 32 Sn   -0.00004   -0.08085    0.01193
 33 O    -0.98587   -0.07494    0.05732
 34 O     0.98585   -0.07483    0.05728
 35 O     0.00006   -0.07524   -0.40268
 36 O    -0.00013   -0.03063    0.10580
 37 Sn    0.00260   -0.15019    0.00070
 38 Sn   -0.00066    0.07143   -0.23109
 39 O    -0.11670   -0.05118    0.09836
 40 O     0.12009   -0.04955    0.09722
 41 O    -0.00143    0.02850    0.12631
 42 O     0.00086   -0.15330    0.32130
 43 Sn   -0.03517    1.26173   -1.14087
 44 Sn    0.01663    0.08636   -0.15454
 45 O     0.51926   -0.06134    0.18560
 46 O    -0.54675   -0.02351    0.11540
 47 O     0.00745   -0.40435    0.39779
 48 O    -0.00000   -0.00250    1.42051
 49 Sn   -0.00000    0.01147   -2.42857
 50 Sn    0.00000   -0.00836    1.41158
 51 O    -2.40280    0.02276   -0.71757
 52 O     2.40280    0.02276   -0.71757
 53 O     0.00000    0.00605    0.06338
 54 O    -0.00001    0.00209    0.38713
 55 Sn    0.00008    0.01834    0.67766
 56 Sn   -0.00004    0.05939    0.04743
 57 O    -0.98630   -0.01213    0.08725
 58 O     0.98629   -0.01214    0.08718
 59 O     0.00006    0.04187   -0.31331
 60 O    -0.00013    0.01393    0.10033
 61 Sn   -0.00007    0.00114   -0.14351
 62 Sn   -0.00068   -0.08406   -0.21912
 63 O    -0.03799    0.00291    0.05949
 64 O     0.03762    0.00291    0.05953
 65 O    -0.00143   -0.02608    0.12618
 66 O     0.00090    0.15292    0.30258
 67 Sn   -0.00342    0.00292   -0.58638
 68 Sn    0.01670   -0.07147   -0.14811
 69 O     0.12542   -0.00468    0.06882
 70 O    -0.12531   -0.00465    0.07101
 71 O     0.00739    0.38360    0.40876
 72 N    -0.01120   -0.00095    0.02444
 73 N    -0.00199    0.01136    0.05840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.566181    1.630268   26.514630    ( 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      3.262931    1.609331   24.283488    ( 0.0000,  0.0000,  0.0000)
  73 N      2.870306    1.621356   25.358087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:40:27  -3.23   +inf  -450.028827    2      1      
iter:   2  06:44:55  -4.08  -4.02  -450.030349    3      1      
iter:   3  06:49:23  -4.58  -4.15  -450.029960    3      1      
iter:   4  06:53:52  -4.80  -4.33  -450.030005    3      1      
iter:   5  06:58:20  -5.04  -4.43  -450.029522    2      1      
iter:   6  07:02:49  -5.45  -4.61  -450.029370    2      1      
iter:   7  07:07:17  -5.80  -4.65  -450.029744    2      1      
iter:   8  07:11:46  -6.04  -4.91  -450.029584    2      1      
iter:   9  07:16:14  -6.52  -5.02  -450.029674    2      1      
iter:  10  07:20:42  -6.90  -5.17  -450.029591    2      1      
iter:  11  07:25:09  -7.36  -5.23  -450.029648    2      1      
iter:  12  07:29:38  -7.53  -5.30  -450.029668    2      1      

Converged after 12 iterations.

Dipole moment: (-58.942546, -43.484538, 0.600751) |e|*Ang

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

Kinetic:       +777.269040
Potential:     -736.239754
External:        +0.000000
XC:            -509.998697
Entropy (-ST):   -0.245922
Local:          +19.062705
--------------------------
Free energy:   -450.152629
Extrapolated:  -450.029668

Fermi level: -5.95617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.29169    0.21473
  0   316     -6.29113    0.21469
  0   317     -6.17861    0.20054
  0   318     -5.96331    0.11507

  1   315     -6.29092    0.42934
  1   316     -6.29055    0.42929
  1   317     -6.17421    0.39932
  1   318     -5.62619    0.01581



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41756
  1 Sn    0.00000    0.00518   -2.46200
  2 Sn    0.00000    0.01013    1.41721
  3 O    -2.38110   -0.00071   -0.70116
  4 O     2.38110   -0.00071   -0.70116
  5 O     0.00001   -0.00774    0.05217
  6 O    -0.00001   -0.00288    0.38855
  7 Sn    0.00002   -0.00352    0.65116
  8 Sn   -0.00012    0.00485    0.31186
  9 O    -0.92655    0.06461    0.05742
 10 O     0.92652    0.06448    0.05737
 11 O     0.00006   -0.01292   -0.23763
 12 O    -0.00127   -0.00056    0.07643
 13 Sn    0.00303    0.17906   -0.00823
 14 Sn   -0.00135    0.00778   -0.95719
 15 O    -0.12013    0.05074    0.10471
 16 O     0.12407    0.04876    0.10347
 17 O     0.05150   -0.00835   -0.32649
 18 O    -0.00121    0.00308    1.13437
 19 Sn   -0.03554   -1.23187   -1.11055
 20 Ir   -0.13933    0.02692    0.22825
 21 O     0.50114    0.04717    0.18373
 22 O    -0.52941    0.00490    0.10574
 23 O    -0.03799    0.00616    0.02345
 24 O    -0.00000    0.00040    1.38132
 25 Sn    0.00000   -0.01669   -2.42420
 26 Sn    0.00000   -0.00159    1.37283
 27 O    -2.40337   -0.02195   -0.71849
 28 O     2.40338   -0.02195   -0.71849
 29 O     0.00000    0.00063    0.01251
 30 O    -0.00001    0.00105    0.43711
 31 Sn    0.00002   -0.01304    0.65904
 32 Sn   -0.00006   -0.08088    0.01220
 33 O    -0.98584   -0.07491    0.05738
 34 O     0.98581   -0.07478    0.05734
 35 O     0.00006   -0.07522   -0.40281
 36 O    -0.00014   -0.03058    0.10572
 37 Sn    0.00297   -0.15187    0.00157
 38 Sn   -0.00078    0.07120   -0.23129
 39 O    -0.11711   -0.05146    0.09840
 40 O     0.12097   -0.04950    0.09719
 41 O    -0.00140    0.02886    0.12611
 42 O     0.00076   -0.15337    0.32109
 43 Sn   -0.03540    1.26122   -1.14213
 44 Sn    0.01643    0.08661   -0.15522
 45 O     0.52138   -0.06023    0.18501
 46 O    -0.54867   -0.02064    0.11136
 47 O     0.00711   -0.40485    0.39620
 48 O    -0.00000   -0.00250    1.42080
 49 Sn   -0.00000    0.01148   -2.42801
 50 Sn    0.00000   -0.00836    1.41195
 51 O    -2.40293    0.02275   -0.71749
 52 O     2.40293    0.02275   -0.71749
 53 O     0.00000    0.00603    0.06324
 54 O    -0.00001    0.00207    0.38697
 55 Sn    0.00009    0.01833    0.67815
 56 Sn   -0.00006    0.05942    0.04768
 57 O    -0.98632   -0.01213    0.08736
 58 O     0.98632   -0.01213    0.08730
 59 O     0.00006    0.04186   -0.31342
 60 O    -0.00014    0.01390    0.10029
 61 Sn   -0.00006    0.00112   -0.14306
 62 Sn   -0.00079   -0.08392   -0.21933
 63 O    -0.03798    0.00294    0.05947
 64 O     0.03762    0.00294    0.05951
 65 O    -0.00139   -0.02637    0.12598
 66 O     0.00077    0.15303    0.30241
 67 Sn   -0.00365    0.00286   -0.58671
 68 Sn    0.01645   -0.07181   -0.14886
 69 O     0.12515   -0.00468    0.06835
 70 O    -0.12490   -0.00468    0.07038
 71 O     0.00704    0.38409    0.40721
 72 N    -0.00277   -0.00030    0.11131
 73 N     0.01939    0.01113    0.02402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.572154    1.632036   26.519070    ( 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      3.261037    1.609471   24.285687    ( 0.0000,  0.0000,  0.0000)
  73 N      2.873220    1.621247   25.361755    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:56:08  -3.65   +inf  -450.029221    3      1      
iter:   2  08:00:37  -4.48  -3.96  -450.030740    3      1      
iter:   3  08:05:05  -5.00  -4.16  -450.030038    3      1      
iter:   4  08:09:34  -5.06  -4.44  -450.029693    3      1      
iter:   5  08:14:02  -5.70  -4.62  -450.029768    2      1      
iter:   6  08:18:31  -5.79  -4.74  -450.029743    2      1      
iter:   7  08:23:00  -6.10  -4.86  -450.029802    2      1      
iter:   8  08:27:29  -6.60  -5.05  -450.029829    2      1      
iter:   9  08:31:58  -6.98  -5.14  -450.029795    2      1      
iter:  10  08:36:27  -7.36  -5.23  -450.029696    2      1      
iter:  11  08:40:57  -7.83  -5.43  -450.029725    2      1      

Converged after 11 iterations.

Dipole moment: (-58.942998, -43.485717, 0.602641) |e|*Ang

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

Kinetic:       +777.186201
Potential:     -736.171135
External:        +0.000000
XC:            -509.985247
Entropy (-ST):   -0.246285
Local:          +19.063599
--------------------------
Free energy:   -450.152868
Extrapolated:  -450.029725

Fermi level: -5.95450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.29004    0.21473
  0   316     -6.28949    0.21469
  0   317     -6.17637    0.20042
  0   318     -5.96191    0.11522

  1   315     -6.28926    0.42934
  1   316     -6.28900    0.42931
  1   317     -6.17204    0.39912
  1   318     -5.62479    0.01585



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41738
  1 Sn    0.00000    0.00517   -2.46229
  2 Sn    0.00000    0.01013    1.41704
  3 O    -2.38081   -0.00071   -0.70083
  4 O     2.38081   -0.00071   -0.70083
  5 O     0.00001   -0.00774    0.05260
  6 O    -0.00001   -0.00289    0.38889
  7 Sn    0.00002   -0.00353    0.65098
  8 Sn   -0.00014    0.00485    0.31101
  9 O    -0.92660    0.06471    0.05758
 10 O     0.92657    0.06457    0.05753
 11 O     0.00006   -0.01293   -0.23745
 12 O    -0.00132   -0.00059    0.07773
 13 Sn    0.00323    0.17661   -0.00939
 14 Sn   -0.00145    0.00781   -0.95703
 15 O    -0.11954    0.05095    0.10468
 16 O     0.12369    0.04881    0.10342
 17 O     0.05337   -0.00798   -0.31987
 18 O    -0.00123    0.00307    1.13036
 19 Sn   -0.03482   -1.23231   -1.11012
 20 Ir   -0.15258    0.02518    0.25664
 21 O     0.49970    0.04843    0.18587
 22 O    -0.52838    0.00435    0.10584
 23 O    -0.04362   -0.03565    0.02343
 24 O    -0.00000    0.00040    1.38115
 25 Sn    0.00000   -0.01668   -2.42448
 26 Sn    0.00000   -0.00159    1.37268
 27 O    -2.40309   -0.02195   -0.71816
 28 O     2.40309   -0.02195   -0.71816
 29 O     0.00001    0.00061    0.01290
 30 O    -0.00001    0.00103    0.43743
 31 Sn    0.00002   -0.01303    0.65886
 32 Sn   -0.00006   -0.08081    0.01208
 33 O    -0.98589   -0.07501    0.05755
 34 O     0.98586   -0.07487    0.05750
 35 O     0.00006   -0.07527   -0.40268
 36 O    -0.00015   -0.03073    0.10579
 37 Sn    0.00317   -0.14944    0.00047
 38 Sn   -0.00081    0.07161   -0.23119
 39 O    -0.11655   -0.05166    0.09836
 40 O     0.12062   -0.04955    0.09711
 41 O    -0.00137    0.02864    0.12582
 42 O     0.00072   -0.15332    0.32088
 43 Sn   -0.03478    1.26164   -1.14176
 44 Sn    0.01601    0.08612   -0.15431
 45 O     0.52024   -0.06117    0.18697
 46 O    -0.54788   -0.01991    0.11150
 47 O     0.00723   -0.40431    0.39728
 48 O    -0.00000   -0.00251    1.42062
 49 Sn   -0.00000    0.01148   -2.42829
 50 Sn    0.00000   -0.00836    1.41180
 51 O    -2.40264    0.02275   -0.71716
 52 O     2.40264    0.02275   -0.71716
 53 O     0.00001    0.00605    0.06364
 54 O    -0.00001    0.00210    0.38729
 55 Sn    0.00009    0.01833    0.67794
 56 Sn   -0.00006    0.05934    0.04755
 57 O    -0.98628   -0.01213    0.08744
 58 O     0.98628   -0.01213    0.08738
 59 O     0.00007    0.04192   -0.31327
 60 O    -0.00015    0.01404    0.10037
 61 Sn   -0.00004    0.00110   -0.14322
 62 Sn   -0.00082   -0.08436   -0.21923
 63 O    -0.03799    0.00294    0.05948
 64 O     0.03762    0.00295    0.05951
 65 O    -0.00136   -0.02611    0.12570
 66 O     0.00073    0.15298    0.30220
 67 Sn   -0.00347    0.00282   -0.58642
 68 Sn    0.01597   -0.07130   -0.14782
 69 O     0.12528   -0.00468    0.06855
 70 O    -0.12504   -0.00468    0.07065
 71 O     0.00716    0.38354    0.40834
 72 N     0.01877   -0.00075    0.05508
 73 N     0.00144   -0.00150    0.02343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.590326    1.637680   26.535786    ( 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      3.253598    1.610231   24.295610    ( 0.0000,  0.0000,  0.0000)
  73 N      2.881608    1.620969   25.376564    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:01:21  -2.57   +inf  -450.031822    3      1      
iter:   2  09:05:50  -3.42  -3.44  -450.035099    3      1      
iter:   3  09:10:18  -3.95  -3.60  -450.032101    3      1      
iter:   4  09:14:47  -3.97  -3.83  -450.028787    3      1      
iter:   5  09:19:15  -4.69  -4.00  -450.029767    3      1      
iter:   6  09:23:44  -4.71  -4.13  -450.030062    2      1      
iter:   7  09:28:12  -5.05  -4.22  -450.029548    3      1      
iter:   8  09:32:40  -5.41  -4.42  -450.029204    2      1      
iter:   9  09:37:08  -5.98  -4.53  -450.029279    2      1      
iter:  10  09:41:36  -6.22  -4.63  -450.029319    2      1      
iter:  11  09:46:04  -6.60  -4.97  -450.029371    2      1      
iter:  12  09:50:33  -6.99  -5.01  -450.029328    2      1      
iter:  13  09:55:01  -7.21  -5.10  -450.029379    2      1      
iter:  14  09:59:30  -7.51  -5.26  -450.029413    2      1      

Converged after 14 iterations.

Dipole moment: (-58.945158, -43.491945, 0.613443) |e|*Ang

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

Kinetic:       +776.871211
Potential:     -735.915892
External:        +0.000000
XC:            -509.924602
Entropy (-ST):   -0.247308
Local:          +19.063524
--------------------------
Free energy:   -450.153067
Extrapolated:  -450.029413

Fermi level: -5.94539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.28130    0.21476
  0   316     -6.28076    0.21472
  0   317     -6.16566    0.20011
  0   318     -5.95346    0.11559

  1   315     -6.28053    0.42940
  1   316     -6.28014    0.42934
  1   317     -6.16154    0.39855
  1   318     -5.61617    0.01593



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41798
  1 Sn    0.00000    0.00514   -2.46303
  2 Sn    0.00000    0.01014    1.41604
  3 O    -2.38118   -0.00070   -0.70088
  4 O     2.38118   -0.00070   -0.70087
  5 O     0.00001   -0.00774    0.05321
  6 O    -0.00002   -0.00288    0.38978
  7 Sn    0.00004   -0.00363    0.64976
  8 Sn   -0.00021    0.00485    0.30687
  9 O    -0.92694    0.06520    0.05820
 10 O     0.92690    0.06502    0.05813
 11 O     0.00007   -0.01294   -0.23657
 12 O    -0.00157   -0.00065    0.08421
 13 Sn    0.00398    0.16724   -0.01360
 14 Sn   -0.00175    0.00787   -0.95471
 15 O    -0.11718    0.05191    0.10486
 16 O     0.12218    0.04916    0.10351
 17 O     0.06007   -0.00723   -0.28921
 18 O    -0.00136    0.00303    1.12693
 19 Sn   -0.03391   -1.22701   -1.11005
 20 Ir   -0.19773    0.02137    0.34292
 21 O     0.49771    0.05205    0.19139
 22 O    -0.52697    0.00274    0.10411
 23 O    -0.02682   -0.03663    0.03878
 24 O    -0.00000    0.00040    1.38173
 25 Sn    0.00000   -0.01666   -2.42522
 26 Sn    0.00000   -0.00159    1.37171
 27 O    -2.40345   -0.02196   -0.71821
 28 O     2.40345   -0.02196   -0.71820
 29 O     0.00001    0.00054    0.01349
 30 O    -0.00002    0.00090    0.43826
 31 Sn    0.00004   -0.01292    0.65765
 32 Sn   -0.00008   -0.08034    0.01069
 33 O    -0.98623   -0.07551    0.05817
 34 O     0.98619   -0.07533    0.05810
 35 O     0.00008   -0.07553   -0.40187
 36 O    -0.00016   -0.03109    0.10616
 37 Sn    0.00393   -0.14013   -0.00363
 38 Sn   -0.00097    0.07271   -0.23104
 39 O    -0.11427   -0.05260    0.09850
 40 O     0.11917   -0.04989    0.09717
 41 O    -0.00125    0.02776    0.12513
 42 O     0.00054   -0.15308    0.32074
 43 Sn   -0.03404    1.25633   -1.14127
 44 Sn    0.01506    0.08496   -0.15519
 45 O     0.51903   -0.06371    0.19186
 46 O    -0.54722   -0.01746    0.10982
 47 O     0.00714   -0.40327    0.39831
 48 O    -0.00000   -0.00249    1.42121
 49 Sn   -0.00000    0.01148   -2.42898
 50 Sn    0.00000   -0.00836    1.41082
 51 O    -2.40301    0.02276   -0.71721
 52 O     2.40301    0.02276   -0.71721
 53 O     0.00001    0.00612    0.06423
 54 O    -0.00002    0.00222    0.38813
 55 Sn    0.00010    0.01832    0.67683
 56 Sn   -0.00008    0.05888    0.04615
 57 O    -0.98621   -0.01212    0.08779
 58 O     0.98623   -0.01212    0.08772
 59 O     0.00008    0.04219   -0.31245
 60 O    -0.00016    0.01441    0.10076
 61 Sn    0.00000    0.00104   -0.14379
 62 Sn   -0.00098   -0.08552   -0.21907
 63 O    -0.03791    0.00296    0.05945
 64 O     0.03754    0.00296    0.05947
 65 O    -0.00122   -0.02509    0.12509
 66 O     0.00051    0.15279    0.30211
 67 Sn   -0.00341    0.00283   -0.58719
 68 Sn    0.01489   -0.07037   -0.14900
 69 O     0.12585   -0.00465    0.06865
 70 O    -0.12551   -0.00469    0.07071
 71 O     0.00703    0.38238    0.40926
 72 N     0.09265    0.00307   -0.07824
 73 N     0.00778    0.01192    0.06947

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.588684    1.638500   26.541122    ( 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      3.252747    1.610661   24.299655    ( 0.0000,  0.0000,  0.0000)
  73 N      2.882075    1.621307   25.382064    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:28:16  -3.69   +inf  -450.030120    3      1      
iter:   2  10:32:44  -4.47  -3.50  -450.033950    3      1      
iter:   3  10:37:12  -5.01  -3.69  -450.031339    3      1      
iter:   4  10:41:40  -4.83  -3.99  -450.029189    3      1      
iter:   5  10:46:07  -5.69  -4.34  -450.029477    2      1      
iter:   6  10:50:35  -5.74  -4.45  -450.029210    3      1      
iter:   7  10:55:02  -6.16  -4.60  -450.029284    2      1      
iter:   8  10:59:30  -6.51  -4.63  -450.029228    2      1      
iter:   9  11:03:58  -6.96  -4.82  -450.029179    2      1      
iter:  10  11:08:26  -7.15  -4.92  -450.029067    2      1      
iter:  11  11:12:54  -7.30  -5.08  -450.029052    2      1      
iter:  12  11:17:22  -7.81  -5.23  -450.029092    2      1      

Converged after 12 iterations.

Dipole moment: (-58.945492, -43.492652, 0.616179) |e|*Ang

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

Kinetic:       +776.534946
Potential:     -735.648997
External:        +0.000000
XC:            -509.854826
Entropy (-ST):   -0.247792
Local:          +19.063681
--------------------------
Free energy:   -450.152988
Extrapolated:  -450.029092

Fermi level: -5.94306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.27893    0.21475
  0   316     -6.27837    0.21471
  0   317     -6.16271    0.19999
  0   318     -5.95158    0.11584

  1   315     -6.27814    0.42939
  1   316     -6.27799    0.42937
  1   317     -6.15865    0.39832
  1   318     -5.61428    0.01600



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41824
  1 Sn    0.00000    0.00513   -2.46390
  2 Sn    0.00000    0.01013    1.41531
  3 O    -2.38086   -0.00070   -0.70034
  4 O     2.38086   -0.00070   -0.70034
  5 O     0.00001   -0.00774    0.05406
  6 O    -0.00001   -0.00288    0.39049
  7 Sn    0.00004   -0.00370    0.64921
  8 Sn   -0.00020    0.00487    0.30531
  9 O    -0.92705    0.06539    0.05849
 10 O     0.92701    0.06521    0.05842
 11 O     0.00007   -0.01294   -0.23623
 12 O    -0.00153   -0.00064    0.08663
 13 Sn    0.00395    0.16313   -0.01541
 14 Sn   -0.00179    0.00786   -0.95453
 15 O    -0.11646    0.05223    0.10471
 16 O     0.12141    0.04953    0.10338
 17 O     0.06010   -0.00763   -0.27775
 18 O    -0.00150    0.00304    1.12230
 19 Sn   -0.03317   -1.22694   -1.10949
 20 Ir   -0.20521    0.02236    0.38101
 21 O     0.49594    0.05430    0.19272
 22 O    -0.52522    0.00361    0.10490
 23 O    -0.02444   -0.03670   -0.00909
 24 O    -0.00000    0.00040    1.38199
 25 Sn    0.00000   -0.01664   -2.42610
 26 Sn    0.00000   -0.00158    1.37101
 27 O    -2.40313   -0.02197   -0.71768
 28 O     2.40314   -0.02197   -0.71767
 29 O     0.00001    0.00050    0.01427
 30 O    -0.00002    0.00086    0.43891
 31 Sn    0.00004   -0.01286    0.65710
 32 Sn   -0.00007   -0.08015    0.01024
 33 O    -0.98634   -0.07569    0.05845
 34 O     0.98629   -0.07552    0.05838
 35 O     0.00008   -0.07566   -0.40154
 36 O    -0.00016   -0.03136    0.10625
 37 Sn    0.00390   -0.13596   -0.00547
 38 Sn   -0.00094    0.07336   -0.23072
 39 O    -0.11352   -0.05294    0.09837
 40 O     0.11838   -0.05027    0.09704
 41 O    -0.00123    0.02733    0.12454
 42 O     0.00053   -0.15303    0.31992
 43 Sn   -0.03342    1.25634   -1.14128
 44 Sn    0.01461    0.08444   -0.15520
 45 O     0.51774   -0.06562    0.19246
 46 O    -0.54597   -0.01789    0.10965
 47 O     0.00724   -0.40243    0.39834
 48 O    -0.00000   -0.00250    1.42147
 49 Sn   -0.00000    0.01147   -2.42982
 50 Sn    0.00000   -0.00837    1.41013
 51 O    -2.40269    0.02276   -0.71669
 52 O     2.40269    0.02276   -0.71669
 53 O     0.00001    0.00616    0.06501
 54 O    -0.00002    0.00226    0.38879
 55 Sn    0.00009    0.01832    0.67634
 56 Sn   -0.00007    0.05868    0.04570
 57 O    -0.98616   -0.01212    0.08796
 58 O     0.98617   -0.01212    0.08790
 59 O     0.00008    0.04232   -0.31212
 60 O    -0.00016    0.01468    0.10085
 61 Sn    0.00001    0.00104   -0.14382
 62 Sn   -0.00094   -0.08615   -0.21876
 63 O    -0.03783    0.00296    0.05937
 64 O     0.03746    0.00296    0.05940
 65 O    -0.00120   -0.02468    0.12448
 66 O     0.00050    0.15273    0.30124
 67 Sn   -0.00323    0.00281   -0.58748
 68 Sn    0.01440   -0.06958   -0.14835
 69 O     0.12610   -0.00465    0.06789
 70 O    -0.12576   -0.00468    0.06999
 71 O     0.00715    0.38160    0.40938
 72 N     0.04875   -0.00142   -0.00719
 73 N     0.03407    0.02894   -0.05199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.566262    1.637385   26.547179    ( 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      3.255988    1.611622   24.309272    ( 0.0000,  0.0000,  0.0000)
  73 N      2.877674    1.624086   25.391420    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:30:24  -2.70   +inf  -450.038724    4      1      
iter:   2  11:34:53  -3.50  -3.15  -450.043072    3      1      
iter:   3  11:39:21  -4.03  -3.31  -450.035222    3      1      
iter:   4  11:43:49  -3.97  -3.55  -450.026869    4      1      
iter:   5  11:48:17  -4.59  -3.86  -450.027859    2      1      
iter:   6  11:52:45  -4.81  -3.97  -450.027617    3      1      
iter:   7  11:57:13  -5.10  -4.13  -450.027776    3      1      
iter:   8  12:01:41  -5.30  -4.09  -450.026836    3      1      
iter:   9  12:06:09  -5.80  -4.36  -450.026799    2      1      
iter:  10  12:10:38  -6.17  -4.50  -450.026776    2      1      
iter:  11  12:15:06  -6.32  -4.67  -450.026769    2      1      
iter:  12  12:19:34  -6.82  -4.84  -450.026903    2      1      
iter:  13  12:24:02  -7.48  -5.02  -450.026892    2      1      

Converged after 13 iterations.

Dipole moment: (-58.945392, -43.494582, 0.624230) |e|*Ang

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

Kinetic:       +775.752902
Potential:     -735.038836
External:        +0.000000
XC:            -509.681850
Entropy (-ST):   -0.248449
Local:          +19.065117
--------------------------
Free energy:   -450.151117
Extrapolated:  -450.026892

Fermi level: -5.93609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.27249    0.21479
  0   316     -6.27193    0.21475
  0   317     -6.15462    0.19976
  0   318     -5.94532    0.11624

  1   315     -6.27170    0.42947
  1   316     -6.27122    0.42940
  1   317     -6.15067    0.39790
  1   318     -5.60784    0.01608



Forces in eV/Ang:
  0 O    -0.00001    0.00217    1.41954
  1 Sn    0.00000    0.00511   -2.46464
  2 Sn    0.00000    0.01014    1.41443
  3 O    -2.38111   -0.00069   -0.70075
  4 O     2.38112   -0.00069   -0.70074
  5 O     0.00001   -0.00774    0.05429
  6 O    -0.00001   -0.00288    0.39105
  7 Sn    0.00002   -0.00381    0.64802
  8 Sn   -0.00013    0.00490    0.30103
  9 O    -0.92747    0.06587    0.05888
 10 O     0.92744    0.06573    0.05882
 11 O     0.00005   -0.01292   -0.23549
 12 O    -0.00134   -0.00051    0.09306
 13 Sn    0.00302    0.15382   -0.01936
 14 Sn   -0.00138    0.00767   -0.95256
 15 O    -0.11513    0.05289    0.10477
 16 O     0.11933    0.05069    0.10349
 17 O     0.05491   -0.01006   -0.25070
 18 O    -0.00141    0.00308    1.11944
 19 Sn   -0.03294   -1.22393   -1.10984
 20 Ir   -0.18657    0.03169    0.45136
 21 O     0.49484    0.05614    0.19166
 22 O    -0.52339    0.00810    0.11041
 23 O     0.09547   -0.01067   -0.16075
 24 O    -0.00000    0.00041    1.38324
 25 Sn    0.00000   -0.01661   -2.42686
 26 Sn    0.00000   -0.00157    1.37014
 27 O    -2.40339   -0.02198   -0.71808
 28 O     2.40339   -0.02198   -0.71808
 29 O     0.00001    0.00041    0.01445
 30 O    -0.00001    0.00074    0.43940
 31 Sn    0.00002   -0.01276    0.65588
 32 Sn   -0.00005   -0.07966    0.00876
 33 O    -0.98675   -0.07617    0.05884
 34 O     0.98671   -0.07602    0.05878
 35 O     0.00006   -0.07600   -0.40082
 36 O    -0.00014   -0.03192    0.10665
 37 Sn    0.00298   -0.12639   -0.00975
 38 Sn   -0.00074    0.07495   -0.23019
 39 O    -0.11199   -0.05364    0.09845
 40 O     0.11612   -0.05146    0.09719
 41 O    -0.00123    0.02611    0.12376
 42 O     0.00059   -0.15294    0.31916
 43 Sn   -0.03312    1.25310   -1.14166
 44 Sn    0.01462    0.08373   -0.15598
 45 O     0.51648   -0.06763    0.19096
 46 O    -0.54429   -0.02189    0.11352
 47 O     0.00728   -0.40150    0.39827
 48 O    -0.00000   -0.00252    1.42274
 49 Sn   -0.00000    0.01147   -2.43051
 50 Sn    0.00000   -0.00839    1.40928
 51 O    -2.40295    0.02276   -0.71711
 52 O     2.40295    0.02276   -0.71711
 53 O     0.00001    0.00625    0.06520
 54 O    -0.00001    0.00239    0.38927
 55 Sn    0.00008    0.01834    0.67535
 56 Sn   -0.00005    0.05818    0.04425
 57 O    -0.98617   -0.01213    0.08811
 58 O     0.98617   -0.01213    0.08805
 59 O     0.00007    0.04263   -0.31146
 60 O    -0.00014    0.01520    0.10120
 61 Sn   -0.00002    0.00111   -0.14408
 62 Sn   -0.00075   -0.08754   -0.21819
 63 O    -0.03764    0.00291    0.05927
 64 O     0.03730    0.00292    0.05929
 65 O    -0.00121   -0.02366    0.12374
 66 O     0.00059    0.15260    0.30046
 67 Sn   -0.00321    0.00299   -0.58817
 68 Sn    0.01448   -0.06862   -0.14906
 69 O     0.12648   -0.00475    0.06716
 70 O    -0.12617   -0.00477    0.06923
 71 O     0.00712    0.38039    0.40911
 72 N    -0.06628    0.00156    0.12927
 73 N     0.08282    0.01893   -0.19673

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.567962    1.639587   26.552055    ( 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      3.255225    1.612133   24.315324    ( 0.0000,  0.0000,  0.0000)
  73 N      2.880558    1.625776   25.397969    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:07:21  -3.55   +inf  -450.026342    3      1      
iter:   2  13:11:50  -4.41  -4.08  -450.026274    3      1      
iter:   3  13:16:19  -4.90  -4.17  -450.025100    3      1      
iter:   4  13:20:50  -4.87  -4.24  -450.024581    3      1      
iter:   5  13:25:19  -5.69  -4.41  -450.025204    2      1      
iter:   6  13:29:49  -5.68  -4.61  -450.025408    2      1      
iter:   7  13:34:17  -5.96  -4.69  -450.025217    2      1      
iter:   8  13:38:45  -6.47  -4.88  -450.025234    2      1      
iter:   9  13:43:14  -6.70  -4.98  -450.025293    2      1      
iter:  10  13:47:42  -7.42  -5.26  -450.025281    2      1      

Converged after 10 iterations.

Dipole moment: (-58.945872, -43.499238, 0.633930) |e|*Ang

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

Kinetic:       +775.765880
Potential:     -735.052676
External:        +0.000000
XC:            -509.682815
Entropy (-ST):   -0.249215
Local:          +19.068938
--------------------------
Free energy:   -450.149888
Extrapolated:  -450.025281

Fermi level: -5.92790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.26442    0.21480
  0   316     -6.26386    0.21476
  0   317     -6.14527    0.19953
  0   318     -5.93776    0.11658

  1   315     -6.26362    0.42948
  1   316     -6.26331    0.42944
  1   317     -6.14143    0.39746
  1   318     -5.60024    0.01617



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41793
  1 Sn    0.00000    0.00509   -2.46514
  2 Sn    0.00000    0.01013    1.41349
  3 O    -2.38076   -0.00068   -0.70021
  4 O     2.38076   -0.00068   -0.70020
  5 O     0.00001   -0.00775    0.05538
  6 O    -0.00001   -0.00289    0.39218
  7 Sn    0.00003   -0.00392    0.64737
  8 Sn   -0.00015    0.00490    0.29933
  9 O    -0.92751    0.06611    0.05956
 10 O     0.92748    0.06596    0.05950
 11 O     0.00005   -0.01291   -0.23456
 12 O    -0.00134   -0.00048    0.09645
 13 Sn    0.00317    0.14879   -0.02198
 14 Sn   -0.00141    0.00766   -0.95150
 15 O    -0.11410    0.05306    0.10475
 16 O     0.11825    0.05087    0.10358
 17 O     0.05376   -0.01055   -0.23694
 18 O    -0.00135    0.00316    1.11581
 19 Sn   -0.03231   -1.21813   -1.10276
 20 Ir   -0.18778    0.03306    0.49519
 21 O     0.49299    0.05767    0.19910
 22 O    -0.52178    0.00901    0.11836
 23 O     0.04233   -0.01041   -0.07628
 24 O    -0.00000    0.00040    1.38165
 25 Sn    0.00000   -0.01661   -2.42733
 26 Sn    0.00000   -0.00156    1.36929
 27 O    -2.40303   -0.02198   -0.71753
 28 O     2.40303   -0.02198   -0.71753
 29 O     0.00001    0.00038    0.01549
 30 O    -0.00001    0.00067    0.44052
 31 Sn    0.00003   -0.01265    0.65523
 32 Sn   -0.00006   -0.07940    0.00835
 33 O    -0.98678   -0.07640    0.05951
 34 O     0.98675   -0.07625    0.05946
 35 O     0.00006   -0.07611   -0.40004
 36 O    -0.00014   -0.03217    0.10692
 37 Sn    0.00313   -0.12141   -0.01229
 38 Sn   -0.00076    0.07556   -0.23045
 39 O    -0.11092   -0.05384    0.09847
 40 O     0.11500   -0.05167    0.09732
 41 O    -0.00117    0.02574    0.12323
 42 O     0.00056   -0.15263    0.31919
 43 Sn   -0.03267    1.24731   -1.13521
 44 Sn    0.01430    0.08333   -0.15059
 45 O     0.51487   -0.06894    0.19784
 46 O    -0.54295   -0.02246    0.12055
 47 O     0.00733   -0.40156    0.40112
 48 O    -0.00000   -0.00251    1.42114
 49 Sn   -0.00000    0.01148   -2.43097
 50 Sn    0.00000   -0.00839    1.40840
 51 O    -2.40259    0.02275   -0.71656
 52 O     2.40259    0.02275   -0.71656
 53 O     0.00001    0.00629    0.06623
 54 O    -0.00001    0.00245    0.39037
 55 Sn    0.00008    0.01834    0.67475
 56 Sn   -0.00006    0.05792    0.04385
 57 O    -0.98600   -0.01213    0.08860
 58 O     0.98601   -0.01213    0.08854
 59 O     0.00006    0.04273   -0.31069
 60 O    -0.00014    0.01546    0.10147
 61 Sn   -0.00001    0.00113   -0.14419
 62 Sn   -0.00077   -0.08814   -0.21843
 63 O    -0.03759    0.00291    0.05950
 64 O     0.03727    0.00291    0.05952
 65 O    -0.00115   -0.02337    0.12315
 66 O     0.00055    0.15226    0.30040
 67 Sn   -0.00306    0.00296   -0.58623
 68 Sn    0.01410   -0.06787   -0.14285
 69 O     0.12620   -0.00483    0.06947
 70 O    -0.12588   -0.00486    0.07157
 71 O     0.00718    0.38039    0.41207
 72 N    -0.06250   -0.00315    0.03117
 73 N     0.02133    0.02829   -0.20821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.584125    1.645056   26.563337    ( 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      3.252101    1.612904   24.324223    ( 0.0000,  0.0000,  0.0000)
  73 N      2.890265    1.628762   25.409526    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:17:54  -2.76   +inf  -450.025707    2      1      
iter:   2  14:22:27  -3.64  -3.89  -450.024611    2      1      
iter:   3  14:26:57  -4.00  -3.98  -450.023360    3      1      
iter:   4  14:31:27  -4.25  -4.03  -450.022448    2      1      
iter:   5  14:35:56  -4.90  -4.11  -450.023596    2      1      
iter:   6  14:40:25  -5.06  -4.30  -450.023840    3      1      
iter:   7  14:44:54  -5.20  -4.37  -450.023310    3      1      
iter:   8  14:49:23  -5.65  -4.62  -450.023380    2      1      
iter:   9  14:53:52  -6.00  -4.73  -450.023497    2      1      
iter:  10  14:58:21  -6.56  -4.90  -450.023367    2      1      
iter:  11  15:02:50  -7.03  -4.98  -450.023407    2      1      
iter:  12  15:07:20  -6.91  -5.05  -450.023262    2      1      
iter:  13  15:11:50  -7.48  -5.12  -450.023336    2      1      

Converged after 13 iterations.

Dipole moment: (-58.947728, -43.504593, 0.646504) |e|*Ang

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

Kinetic:       +775.918214
Potential:     -735.178448
External:        +0.000000
XC:            -509.706747
Entropy (-ST):   -0.250557
Local:          +19.068924
--------------------------
Free energy:   -450.148615
Extrapolated:  -450.023336

Fermi level: -5.91716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.25386    0.21481
  0   316     -6.25330    0.21477
  0   317     -6.13257    0.19912
  0   318     -5.92793    0.11709

  1   315     -6.25307    0.42951
  1   316     -6.25302    0.42950
  1   317     -6.12890    0.39670
  1   318     -5.59035    0.01630



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41766
  1 Sn    0.00000    0.00506   -2.46573
  2 Sn    0.00000    0.01013    1.41350
  3 O    -2.38015   -0.00068   -0.69922
  4 O     2.38015   -0.00068   -0.69921
  5 O     0.00001   -0.00775    0.05649
  6 O    -0.00001   -0.00289    0.39310
  7 Sn    0.00003   -0.00401    0.64656
  8 Sn   -0.00018    0.00491    0.29661
  9 O    -0.92769    0.06648    0.06010
 10 O     0.92765    0.06631    0.06003
 11 O     0.00006   -0.01291   -0.23394
 12 O    -0.00148   -0.00047    0.10173
 13 Sn    0.00344    0.14227   -0.02398
 14 Sn   -0.00151    0.00758   -0.94930
 15 O    -0.11206    0.05338    0.10509
 16 O     0.11662    0.05087    0.10382
 17 O     0.05704   -0.01086   -0.20946
 18 O    -0.00149    0.00302    1.11115
 19 Sn   -0.03285   -1.21406   -1.10514
 20 Ir   -0.20679    0.03460    0.52397
 21 O     0.49091    0.06101    0.20229
 22 O    -0.51909    0.00947    0.11769
 23 O     0.01079    0.03422    0.01929
 24 O    -0.00000    0.00041    1.38137
 25 Sn    0.00000   -0.01658   -2.42792
 26 Sn    0.00000   -0.00156    1.36932
 27 O    -2.40243   -0.02198   -0.71654
 28 O     2.40243   -0.02198   -0.71654
 29 O     0.00001    0.00032    0.01655
 30 O    -0.00002    0.00058    0.44141
 31 Sn    0.00003   -0.01256    0.65441
 32 Sn   -0.00007   -0.07907    0.00759
 33 O    -0.98695   -0.07676    0.06005
 34 O     0.98691   -0.07660    0.05998
 35 O     0.00007   -0.07630   -0.39945
 36 O    -0.00015   -0.03222    0.10707
 37 Sn    0.00340   -0.11488   -0.01455
 38 Sn   -0.00081    0.07593   -0.23039
 39 O    -0.10887   -0.05415    0.09878
 40 O     0.11336   -0.05166    0.09753
 41 O    -0.00109    0.02483    0.12285
 42 O     0.00044   -0.15251    0.31909
 43 Sn   -0.03309    1.24308   -1.13668
 44 Sn    0.01383    0.08264   -0.15407
 45 O     0.51279   -0.07200    0.20140
 46 O    -0.54038   -0.02268    0.12041
 47 O     0.00711   -0.40036    0.40301
 48 O    -0.00000   -0.00252    1.42085
 49 Sn   -0.00000    0.01148   -2.43151
 50 Sn    0.00000   -0.00839    1.40843
 51 O    -2.40199    0.02275   -0.71558
 52 O     2.40199    0.02275   -0.71558
 53 O     0.00001    0.00635    0.06729
 54 O    -0.00002    0.00255    0.39126
 55 Sn    0.00008    0.01834    0.67389
 56 Sn   -0.00007    0.05759    0.04308
 57 O    -0.98585   -0.01213    0.08889
 58 O     0.98586   -0.01213    0.08883
 59 O     0.00007    0.04291   -0.31009
 60 O    -0.00015    0.01550    0.10159
 61 Sn    0.00001    0.00114   -0.14489
 62 Sn   -0.00082   -0.08841   -0.21833
 63 O    -0.03751    0.00289    0.05951
 64 O     0.03719    0.00289    0.05952
 65 O    -0.00107   -0.02241    0.12287
 66 O     0.00043    0.15220    0.30032
 67 Sn   -0.00318    0.00327   -0.58769
 68 Sn    0.01366   -0.06733   -0.14741
 69 O     0.12747   -0.00475    0.06942
 70 O    -0.12705   -0.00482    0.07137
 71 O     0.00684    0.37900    0.41335
 72 N    -0.00894   -0.01752   -0.11984
 73 N     0.02732    0.00882   -0.16372

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.600718    1.650491   26.574458    ( 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      3.248927    1.613667   24.332984    ( 0.0000,  0.0000,  0.0000)
  73 N      2.900051    1.631700   25.420913    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:38:28  -2.75   +inf  -450.021505    2      1      
iter:   2  15:42:58  -3.62  -3.84  -450.019915    2      1      
iter:   3  15:47:27  -4.09  -3.96  -450.019105    3      1      
iter:   4  15:51:56  -4.19  -4.03  -450.017418    3      1      
iter:   5  15:56:26  -4.85  -4.09  -450.018683    2      1      
iter:   6  16:00:54  -5.02  -4.31  -450.019028    2      1      
iter:   7  16:05:22  -5.19  -4.37  -450.018553    3      1      
iter:   8  16:09:51  -5.52  -4.64  -450.018776    2      1      
iter:   9  16:14:20  -5.97  -4.69  -450.018673    2      1      
iter:  10  16:18:49  -6.60  -4.93  -450.018550    2      1      
iter:  11  16:23:18  -7.07  -5.00  -450.018585    2      1      
iter:  12  16:27:46  -6.92  -5.07  -450.018478    2      1      
iter:  13  16:32:15  -7.35  -5.14  -450.018533    2      1      
iter:  14  16:36:44  -7.75  -5.23  -450.018573    2      1      

Converged after 14 iterations.

Dipole moment: (-58.949141, -43.510220, 0.658962) |e|*Ang

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

Kinetic:       +776.048529
Potential:     -735.282505
External:        +0.000000
XC:            -509.728816
Entropy (-ST):   -0.251647
Local:          +19.070043
--------------------------
Free energy:   -450.144396
Extrapolated:  -450.018573

Fermi level: -5.90658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.24376    0.21485
  0   316     -6.24320    0.21481
  0   317     -6.12021    0.19875
  0   318     -5.91809    0.11750

  1   315     -6.24295    0.42958
  1   316     -6.24286    0.42956
  1   317     -6.11668    0.39600
  1   318     -5.58036    0.01640



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41799
  1 Sn    0.00000    0.00505   -2.46638
  2 Sn    0.00000    0.01013    1.41260
  3 O    -2.38027   -0.00067   -0.69935
  4 O     2.38028   -0.00067   -0.69935
  5 O     0.00001   -0.00775    0.05689
  6 O    -0.00002   -0.00289    0.39381
  7 Sn    0.00004   -0.00410    0.64552
  8 Sn   -0.00021    0.00492    0.29346
  9 O    -0.92796    0.06683    0.06053
 10 O     0.92791    0.06665    0.06046
 11 O     0.00006   -0.01291   -0.23325
 12 O    -0.00156   -0.00046    0.10664
 13 Sn    0.00379    0.13523   -0.02745
 14 Sn   -0.00167    0.00757   -0.94739
 15 O    -0.11045    0.05383    0.10509
 16 O     0.11535    0.05107    0.10380
 17 O     0.05956   -0.01107   -0.18621
 18 O    -0.00151    0.00304    1.10697
 19 Sn   -0.03165   -1.20744   -1.10272
 20 Ir   -0.22842    0.03513    0.56353
 21 O     0.48858    0.06382    0.20790
 22 O    -0.51668    0.01036    0.12136
 23 O    -0.02900   -0.00307    0.14646
 24 O    -0.00000    0.00041    1.38169
 25 Sn    0.00000   -0.01656   -2.42857
 26 Sn    0.00000   -0.00155    1.36845
 27 O    -2.40255   -0.02199   -0.71668
 28 O     2.40255   -0.02199   -0.71667
 29 O     0.00001    0.00026    0.01693
 30 O    -0.00002    0.00048    0.44207
 31 Sn    0.00004   -0.01247    0.65337
 32 Sn   -0.00007   -0.07869    0.00643
 33 O    -0.98721   -0.07711    0.06049
 34 O     0.98717   -0.07693    0.06041
 35 O     0.00007   -0.07647   -0.39877
 36 O    -0.00015   -0.03251    0.10742
 37 Sn    0.00375   -0.10786   -0.01801
 38 Sn   -0.00087    0.07674   -0.23063
 39 O    -0.10725   -0.05459    0.09882
 40 O     0.11208   -0.05185    0.09754
 41 O    -0.00101    0.02428    0.12264
 42 O     0.00036   -0.15217    0.31925
 43 Sn   -0.03206    1.23647   -1.13481
 44 Sn    0.01309    0.08217   -0.15464
 45 O     0.51089   -0.07443    0.20642
 46 O    -0.53843   -0.02312    0.12330
 47 O     0.00720   -0.39927    0.40448
 48 O    -0.00000   -0.00251    1.42117
 49 Sn   -0.00000    0.01147   -2.43212
 50 Sn    0.00000   -0.00840    1.40756
 51 O    -2.40212    0.02275   -0.71572
 52 O     2.40212    0.02275   -0.71572
 53 O     0.00001    0.00641    0.06767
 54 O    -0.00002    0.00265    0.39192
 55 Sn    0.00009    0.01834    0.67296
 56 Sn   -0.00007    0.05721    0.04193
 57 O    -0.98582   -0.01213    0.08914
 58 O     0.98583   -0.01213    0.08908
 59 O     0.00008    0.04308   -0.30942
 60 O    -0.00015    0.01578    0.10193
 61 Sn    0.00003    0.00115   -0.14534
 62 Sn   -0.00088   -0.08921   -0.21853
 63 O    -0.03745    0.00287    0.05963
 64 O     0.03713    0.00287    0.05963
 65 O    -0.00099   -0.02191    0.12262
 66 O     0.00036    0.15178    0.30039
 67 Sn   -0.00296    0.00340   -0.58856
 68 Sn    0.01284   -0.06640   -0.14728
 69 O     0.12775   -0.00475    0.06985
 70 O    -0.12732   -0.00482    0.07183
 71 O     0.00691    0.37790    0.41476
 72 N     0.07028   -0.02147   -0.35498
 73 N     0.06599    0.00694   -0.18236

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      2.619948    1.655333   26.584441    ( 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      3.246318    1.614374   24.339598    ( 0.0000,  0.0000,  0.0000)
  73 N      2.910828    1.635052   25.430372    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:00:36  -2.74   +inf  -450.016377    3      1      
iter:   2  17:05:04  -3.61  -3.89  -450.015406    2      1      
