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

User:   hao@node049.cluster
Date:   Tue Mar  1 15:08:54 2022
Arch:   x86_64
Pid:    61160
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Sn as LCAO basis

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

  Using partial waves for Ir as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -4449980.250424

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 100.11 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   N     Sn            
         O Sn   O     O           
            O   N Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O     O             
       Sn   On  SnOO              
        O     O    Sn   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.546290    1.601013   24.524643    ( 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      3.219180    1.611231   24.243070    ( 0.0000,  0.0000,  0.0000)
  73 N      2.622216    1.588611   25.200531    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:13:00  +1.04   +inf  -524.296470    3      1      
iter:   2  15:17:09  -0.11  -0.89  -502.093443    34     1      
iter:   3  15:21:18  +0.16  -0.94  -454.403387    34     1      
iter:   4  15:25:08  -0.26  -1.23  -451.454119    2      1      
iter:   5  15:29:03  -0.31  -1.30  -449.369364    32     1      
iter:   6  15:32:56  -0.92  -1.37  -449.530367    4      1      
iter:   7  15:36:51  -1.41  -1.41  -457.229947    34     1      
iter:   8  15:40:42  -1.45  -1.51  -449.879998    33     1      
iter:   9  15:44:35  -1.60  -1.74  -450.074205    35     1      
iter:  10  15:48:29  -2.44  -2.08  -449.735095    28     1      
iter:  11  15:52:14  -2.51  -2.11  -449.640360    3      1      
iter:  12  15:55:27  -2.28  -2.20  -449.518343    4      1      
iter:  13  15:59:22  -2.68  -2.43  -449.488036    4      1      
iter:  14  16:03:33  -3.37  -2.51  -449.499865    4      1      
iter:  15  16:07:35  -3.08  -2.55  -449.494399    3      1      
iter:  16  16:11:32  -3.40  -2.58  -449.488403    4      1      
iter:  17  16:15:27  -3.33  -2.76  -449.478209    4      1      
iter:  18  16:19:22  -3.77  -2.87  -449.476367    3      1      
iter:  19  16:23:08  -4.17  -3.01  -449.477714    3      1      
iter:  20  16:27:03  -4.27  -3.12  -449.480794    3      1      
iter:  21  16:30:59  -4.45  -3.28  -449.481497    2      1      
iter:  22  16:34:53  -4.77  -3.39  -449.479721    3      1      
iter:  23  16:38:46  -5.22  -3.69  -449.480074    3      1      
iter:  24  16:42:30  -5.00  -3.73  -449.479246    2      1      
iter:  25  16:45:46  -5.19  -3.93  -449.479877    3      1      
iter:  26  16:49:36  -5.75  -4.05  -449.479975    2      1      
iter:  27  16:53:38  -6.41  -4.10  -449.479892    2      1      
iter:  28  16:57:47  -6.59  -4.12  -449.479713    2      1      
iter:  29  17:01:43  -6.47  -4.17  -449.479745    2      1      
iter:  30  17:05:34  -6.68  -4.29  -449.479762    2      1      
iter:  31  17:09:31  -6.67  -4.37  -449.479753    2      1      
iter:  32  17:13:26  -7.06  -4.71  -449.479695    2      1      
iter:  33  17:17:21  -7.54  -4.79  -449.479732    2      1      

Converged after 33 iterations.

Dipole moment: (-61.089726, -42.609710, -0.263336) |e|*Ang

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

Kinetic:       +764.127373
Potential:     -727.059204
External:        +0.000000
XC:            -505.412540
Entropy (-ST):   -0.285970
Local:          +19.007624
--------------------------
Free energy:   -449.622717
Extrapolated:  -449.479732

Fermi level: -6.68312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -7.00346    0.21355
  0   316     -6.94199    0.20670
  0   317     -6.71351    0.12787
  0   318     -6.65840    0.09745

  1   315     -7.00335    0.42708
  1   316     -6.97140    0.42088
  1   317     -6.66328    0.20026
  1   318     -6.33704    0.01353



Forces in eV/Ang:
  0 O    -0.00002    0.00213    1.42853
  1 Sn    0.00001    0.00484   -2.46175
  2 Sn   -0.00000    0.01011    1.41131
  3 O    -2.38301   -0.00077   -0.69973
  4 O     2.38302   -0.00077   -0.69972
  5 O     0.00002   -0.00776    0.04951
  6 O    -0.00001   -0.00292    0.38374
  7 Sn   -0.00011   -0.00855    0.65926
  8 Sn    0.00064    0.00494    0.32467
  9 O    -0.92532    0.06431    0.05360
 10 O     0.92542    0.06471    0.05382
 11 O    -0.00022   -0.01275   -0.24567
 12 O     0.00064    0.00040    0.05495
 13 Sn   -0.00607    0.11995   -0.00556
 14 Sn   -0.00672    0.00654   -0.98475
 15 O    -0.16164    0.15573    0.10592
 16 O     0.15449    0.15193    0.10386
 17 O    -0.02547   -0.02321   -0.38247
 18 O    -0.03556   -0.00164    1.90054
 19 Sn    0.50813   -0.81431    0.81356
 20 Ir    0.32255    0.08607   -0.05266
 21 O     0.53418    0.21766    0.13693
 22 O    -0.23765    0.00049   -0.13593
 23 O    -1.59620   -0.03047   -3.04824
 24 O    -0.00001    0.00033    1.39209
 25 Sn    0.00001   -0.01634   -2.42395
 26 Sn   -0.00001   -0.00135    1.36726
 27 O    -2.40529   -0.02187   -0.71706
 28 O     2.40530   -0.02187   -0.71705
 29 O     0.00001    0.00083    0.00981
 30 O     0.00002    0.00213    0.43163
 31 Sn   -0.00010   -0.00815    0.66699
 32 Sn   -0.00008   -0.08235    0.02763
 33 O    -0.98457   -0.07450    0.05355
 34 O     0.98467   -0.07491    0.05375
 35 O    -0.00002   -0.08385   -0.41286
 36 O    -0.00096   -0.05413    0.09299
 37 Sn   -0.00629   -0.09185    0.00207
 38 Sn    0.00104    0.13435   -0.09671
 39 O    -0.15756   -0.15679    0.09966
 40 O     0.15026   -0.15319    0.09792
 41 O     0.00678   -0.00600    0.04446
 42 O     0.00237   -0.15774    0.02892
 43 Sn    0.49807    0.86387    0.73452
 44 Sn   -0.06000    0.13011    0.02769
 45 O     0.54720   -0.23239    0.13235
 46 O    -0.26531   -0.00938   -0.13631
 47 O    -0.04460   -0.23999   -0.04579
 48 O    -0.00001   -0.00241    1.43159
 49 Sn    0.00000    0.01146   -2.42777
 50 Sn   -0.00001   -0.00858    1.40641
 51 O    -2.40482    0.02273   -0.71611
 52 O     2.40483    0.02273   -0.71611
 53 O     0.00001    0.00585    0.06056
 54 O     0.00002    0.00103    0.38141
 55 Sn    0.00011    0.01847    0.69570
 56 Sn   -0.00007    0.06087    0.06333
 57 O    -0.98806   -0.01221    0.08263
 58 O     0.98789   -0.01222    0.08252
 59 O    -0.00002    0.05030   -0.32385
 60 O    -0.00097    0.03740    0.08697
 61 Sn    0.00103    0.00179   -0.06509
 62 Sn    0.00094   -0.14573   -0.08560
 63 O    -0.00430    0.00247    0.01800
 64 O     0.00609    0.00249    0.01838
 65 O     0.00679    0.00712    0.04460
 66 O     0.00268    0.16026    0.00779
 67 Sn   -0.00598    0.00552   -0.06092
 68 Sn   -0.05932   -0.11458    0.03349
 69 O    -0.01278   -0.00496   -0.02954
 70 O    -0.01006   -0.00499   -0.02220
 71 O    -0.04553    0.21019   -0.04119
 72 N    -0.51765   -0.10072    0.30525
 73 N     0.51724    0.03973    0.04189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.543264    1.600417   24.519656    ( 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      3.210336    1.609807   24.251728    ( 0.0000,  0.0000,  0.0000)
  73 N      2.611662    1.589414   25.194189    ( 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  18:52:11  -3.01   +inf  -449.576796    3      1      
iter:   2  18:56:05  -3.45  -2.85  -449.521451    5      1      
iter:   3  18:59:59  -3.91  -2.90  -449.505457    4      1      
iter:   4  19:03:53  -4.39  -3.38  -449.498083    3      1      
iter:   5  19:07:47  -4.29  -3.48  -449.492842    3      1      
iter:   6  19:11:39  -4.15  -3.61  -449.493635    3      1      
iter:   7  19:15:33  -4.81  -3.80  -449.492353    3      1      
iter:   8  19:18:50  -4.88  -3.88  -449.490879    3      1      
iter:   9  19:22:25  -5.22  -4.10  -449.490711    2      1      
iter:  10  19:26:34  -5.62  -4.13  -449.490905    2      1      
iter:  11  19:30:43  -5.52  -4.23  -449.491493    2      1      
iter:  12  19:34:53  -5.50  -4.50  -449.491072    2      1      
iter:  13  19:39:02  -6.27  -4.58  -449.491188    2      1      
iter:  14  19:43:00  -6.69  -4.77  -449.491271    2      1      
iter:  15  19:46:53  -7.04  -4.91  -449.491354    2      1      
iter:  16  19:50:48  -7.34  -4.96  -449.491336    2      1      
iter:  17  19:54:37  -7.43  -5.09  -449.491373    2      1      

Converged after 17 iterations.

Dipole moment: (-61.127011, -42.617369, -0.251725) |e|*Ang

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

Kinetic:       +765.683032
Potential:     -728.283277
External:        +0.000000
XC:            -505.756544
Entropy (-ST):   -0.287584
Local:          +19.009208
--------------------------
Free energy:   -449.635165
Extrapolated:  -449.491373

Fermi level: -6.67347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.99434    0.21359
  0   316     -6.92981    0.20633
  0   317     -6.70482    0.12838
  0   318     -6.65024    0.09827

  1   315     -6.99425    0.42717
  1   316     -6.95818    0.42008
  1   317     -6.65585    0.20270
  1   318     -6.32742    0.01354



Forces in eV/Ang:
  0 O    -0.00002    0.00215    1.42732
  1 Sn    0.00001    0.00482   -2.46240
  2 Sn   -0.00000    0.01013    1.41074
  3 O    -2.38410   -0.00077   -0.70143
  4 O     2.38410   -0.00076   -0.70142
  5 O     0.00002   -0.00774    0.04886
  6 O    -0.00001   -0.00289    0.38346
  7 Sn   -0.00010   -0.00853    0.65840
  8 Sn    0.00060    0.00492    0.32169
  9 O    -0.92558    0.06475    0.05384
 10 O     0.92569    0.06513    0.05404
 11 O    -0.00022   -0.01273   -0.24511
 12 O     0.00050    0.00021    0.06006
 13 Sn   -0.00551    0.11310   -0.00805
 14 Sn   -0.00688    0.00671   -0.98026
 15 O    -0.15947    0.15590    0.10607
 16 O     0.15281    0.15180    0.10397
 17 O    -0.02098   -0.02042   -0.35548
 18 O    -0.03559   -0.00156    1.89229
 19 Sn    0.50626   -0.80028    0.82325
 20 Ir    0.30123    0.07535   -0.03537
 21 O     0.52770    0.22404    0.14703
 22 O    -0.23173    0.00508   -0.12900
 23 O    -1.64887   -0.03186   -3.08393
 24 O    -0.00001    0.00034    1.39087
 25 Sn    0.00001   -0.01633   -2.42458
 26 Sn   -0.00001   -0.00134    1.36671
 27 O    -2.40638   -0.02189   -0.71876
 28 O     2.40638   -0.02189   -0.71875
 29 O     0.00001    0.00075    0.00914
 30 O     0.00002    0.00199    0.43126
 31 Sn   -0.00009   -0.00816    0.66615
 32 Sn   -0.00008   -0.08206    0.02676
 33 O    -0.98484   -0.07499    0.05380
 34 O     0.98494   -0.07536    0.05398
 35 O    -0.00002   -0.08400   -0.41226
 36 O    -0.00096   -0.05447    0.09310
 37 Sn   -0.00580   -0.08531   -0.00021
 38 Sn    0.00097    0.13448   -0.09660
 39 O    -0.15566   -0.15689    0.09979
 40 O     0.14876   -0.15301    0.09803
 41 O     0.00683   -0.00687    0.04518
 42 O     0.00229   -0.15772    0.02966
 43 Sn    0.49627    0.85008    0.74259
 44 Sn   -0.05948    0.13295    0.02364
 45 O     0.54006   -0.23962    0.14362
 46 O    -0.25899   -0.01496   -0.12673
 47 O    -0.04386   -0.23811   -0.04399
 48 O    -0.00001   -0.00243    1.43037
 49 Sn    0.00000    0.01147   -2.42835
 50 Sn   -0.00001   -0.00861    1.40585
 51 O    -2.40591    0.02274   -0.71783
 52 O     2.40592    0.02274   -0.71783
 53 O     0.00001    0.00591    0.05988
 54 O     0.00002    0.00114    0.38104
 55 Sn    0.00011    0.01845    0.69498
 56 Sn   -0.00008    0.06056    0.06244
 57 O    -0.98797   -0.01218    0.08264
 58 O     0.98780   -0.01218    0.08252
 59 O    -0.00002    0.05044   -0.32318
 60 O    -0.00097    0.03775    0.08712
 61 Sn    0.00106    0.00177   -0.06598
 62 Sn    0.00086   -0.14604   -0.08538
 63 O    -0.00426    0.00252    0.01826
 64 O     0.00604    0.00253    0.01864
 65 O     0.00682    0.00812    0.04514
 66 O     0.00266    0.16015    0.00827
 67 Sn   -0.00600    0.00581   -0.06011
 68 Sn   -0.05851   -0.11731    0.02903
 69 O    -0.01230   -0.00501   -0.02920
 70 O    -0.01051   -0.00498   -0.02167
 71 O    -0.04482    0.20729   -0.03976
 72 N     0.32949   -0.05674   -0.97713
 73 N    -0.17081   -0.01558    1.28466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.539177    1.599580   24.513292    ( 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      3.204689    1.608180   24.253774    ( 0.0000,  0.0000,  0.0000)
  73 N      2.591606    1.590093   25.194861    ( 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  20:24:54  -2.95   +inf  -449.537473    4      1      
iter:   2  20:29:02  -3.46  -2.96  -449.572309    4      1      
iter:   3  20:33:12  -4.08  -2.99  -449.534425    4      1      
iter:   4  20:37:21  -4.27  -3.31  -449.525396    3      1      
iter:   5  20:41:30  -4.07  -3.53  -449.514709    4      1      
iter:   6  20:45:29  -4.40  -3.66  -449.516225    2      1      
iter:   7  20:49:25  -4.95  -3.86  -449.515702    3      1      
iter:   8  20:53:19  -5.27  -3.91  -449.518319    3      1      
iter:   9  20:57:13  -5.58  -4.03  -449.517738    3      1      
iter:  10  21:01:06  -5.73  -4.19  -449.517338    3      1      
iter:  11  21:05:00  -5.82  -4.32  -449.516647    3      1      
iter:  12  21:08:53  -6.06  -4.40  -449.516743    2      1      
iter:  13  21:12:47  -6.11  -4.64  -449.516956    2      1      
iter:  14  21:16:41  -7.01  -4.88  -449.516896    2      1      
iter:  15  21:20:35  -6.99  -4.97  -449.516887    2      1      
iter:  16  21:24:28  -7.31  -5.11  -449.516970    2      1      
iter:  17  21:28:07  -7.72  -5.19  -449.516898    2      1      

Converged after 17 iterations.

Dipole moment: (-61.176344, -42.614964, -0.252066) |e|*Ang

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

Kinetic:       +764.517742
Potential:     -727.336996
External:        +0.000000
XC:            -505.561836
Entropy (-ST):   -0.285775
Local:          +19.007080
--------------------------
Free energy:   -449.659786
Extrapolated:  -449.516898

Fermi level: -6.67389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.99440    0.21356
  0   316     -6.93455    0.20695
  0   317     -6.70598    0.12879
  0   318     -6.64902    0.09736

  1   315     -6.99429    0.42710
  1   316     -6.96211    0.42087
  1   317     -6.65478    0.20106
  1   318     -6.32820    0.01358



Forces in eV/Ang:
  0 O    -0.00002    0.00217    1.42741
  1 Sn    0.00001    0.00482   -2.46354
  2 Sn    0.00000    0.01013    1.40910
  3 O    -2.38423   -0.00076   -0.70038
  4 O     2.38424   -0.00076   -0.70037
  5 O     0.00002   -0.00774    0.05096
  6 O    -0.00001   -0.00289    0.38529
  7 Sn   -0.00010   -0.00865    0.65726
  8 Sn    0.00061    0.00490    0.31976
  9 O    -0.92539    0.06483    0.05459
 10 O     0.92549    0.06521    0.05479
 11 O    -0.00023   -0.01275   -0.24405
 12 O     0.00044   -0.00001    0.06199
 13 Sn   -0.00572    0.10778   -0.01221
 14 Sn   -0.00681    0.00690   -0.97936
 15 O    -0.15859    0.15656    0.10595
 16 O     0.15185    0.15242    0.10387
 17 O    -0.01854   -0.01714   -0.34606
 18 O    -0.03609   -0.00144    1.89224
 19 Sn    0.50797   -0.79275    0.82978
 20 Ir    0.27596    0.06222    0.02604
 21 O     0.52723    0.22823    0.14709
 22 O    -0.23129    0.00044   -0.13726
 23 O    -1.65210   -0.01701   -3.08946
 24 O    -0.00001    0.00033    1.39096
 25 Sn    0.00001   -0.01633   -2.42574
 26 Sn   -0.00001   -0.00134    1.36509
 27 O    -2.40651   -0.02189   -0.71770
 28 O     2.40652   -0.02190   -0.71769
 29 O     0.00001    0.00072    0.01122
 30 O     0.00002    0.00195    0.43304
 31 Sn   -0.00008   -0.00801    0.66504
 32 Sn   -0.00008   -0.08184    0.02593
 33 O    -0.98465   -0.07508    0.05455
 34 O     0.98475   -0.07546    0.05474
 35 O    -0.00003   -0.08414   -0.41132
 36 O    -0.00096   -0.05468    0.09340
 37 Sn   -0.00608   -0.08030   -0.00414
 38 Sn    0.00111    0.13528   -0.09657
 39 O    -0.15508   -0.15743    0.09965
 40 O     0.14800   -0.15352    0.09793
 41 O     0.00699   -0.00679    0.04456
 42 O     0.00212   -0.15697    0.02852
 43 Sn    0.49791    0.84299    0.74654
 44 Sn   -0.06104    0.13262    0.02652
 45 O     0.53869   -0.24478    0.14532
 46 O    -0.25823   -0.01146   -0.13165
 47 O    -0.04395   -0.23805   -0.04679
 48 O    -0.00001   -0.00245    1.43045
 49 Sn    0.00000    0.01147   -2.42949
 50 Sn   -0.00001   -0.00861    1.40422
 51 O    -2.40605    0.02275   -0.71678
 52 O     2.40605    0.02275   -0.71678
 53 O     0.00001    0.00594    0.06197
 54 O     0.00002    0.00118    0.38285
 55 Sn    0.00011    0.01843    0.69397
 56 Sn   -0.00007    0.06034    0.06159
 57 O    -0.98773   -0.01217    0.08333
 58 O     0.98755   -0.01217    0.08321
 59 O    -0.00003    0.05062   -0.32216
 60 O    -0.00097    0.03798    0.08745
 61 Sn    0.00110    0.00177   -0.06603
 62 Sn    0.00098   -0.14702   -0.08521
 63 O    -0.00402    0.00252    0.01817
 64 O     0.00584    0.00253    0.01855
 65 O     0.00696    0.00818    0.04428
 66 O     0.00255    0.15930    0.00669
 67 Sn   -0.00598    0.00624   -0.05868
 68 Sn   -0.05977   -0.11657    0.03182
 69 O    -0.01310   -0.00516   -0.02991
 70 O    -0.00954   -0.00507   -0.02242
 71 O    -0.04494    0.20580   -0.04309
 72 N    -0.00865   -0.04921   -0.36254
 73 N     0.18447    0.02861    0.62567

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.534899    1.598798   24.506560    ( 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      3.198922    1.606654   24.256496    ( 0.0000,  0.0000,  0.0000)
  73 N      2.570649    1.590995   25.194291    ( 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  22:01:05  -2.93   +inf  -449.549309    4      1      
iter:   2  22:04:53  -3.57  -3.10  -449.572794    4      1      
iter:   3  22:08:49  -4.14  -3.13  -449.551422    4      1      
iter:   4  22:12:43  -4.29  -3.41  -449.543287    3      1      
iter:   5  22:16:02  -4.09  -3.72  -449.536700    4      1      
iter:   6  22:19:18  -4.68  -3.71  -449.539031    3      1      
iter:   7  22:23:27  -4.87  -3.95  -449.538958    3      1      
iter:   8  22:27:39  -5.29  -4.16  -449.540046    3      1      
iter:   9  22:31:50  -5.97  -4.18  -449.539601    2      1      
iter:  10  22:36:02  -5.86  -4.29  -449.538874    3      1      
iter:  11  22:40:13  -5.95  -4.44  -449.538997    2      1      
iter:  12  22:44:13  -6.29  -4.59  -449.539148    2      1      
iter:  13  22:48:09  -6.67  -4.77  -449.539130    2      1      
iter:  14  22:52:08  -6.79  -4.98  -449.539131    2      1      
iter:  15  22:55:54  -7.21  -5.12  -449.539219    2      1      
iter:  16  22:59:36  -7.74  -5.12  -449.539188    2      1      

Converged after 16 iterations.

Dipole moment: (-61.228772, -42.613439, -0.250968) |e|*Ang

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

Kinetic:       +763.586448
Potential:     -726.583887
External:        +0.000000
XC:            -505.408588
Entropy (-ST):   -0.283887
Local:          +19.008782
--------------------------
Free energy:   -449.681131
Extrapolated:  -449.539188

Fermi level: -6.67250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.99358    0.21361
  0   316     -6.93695    0.20748
  0   317     -6.70540    0.12923
  0   318     -6.64605    0.09650

  1   315     -6.99347    0.42720
  1   316     -6.96369    0.42153
  1   317     -6.65194    0.19946
  1   318     -6.32725    0.01364



Forces in eV/Ang:
  0 O    -0.00002    0.00218    1.42815
  1 Sn    0.00001    0.00480   -2.46361
  2 Sn    0.00000    0.01013    1.40888
  3 O    -2.38409   -0.00076   -0.70034
  4 O     2.38410   -0.00075   -0.70033
  5 O     0.00002   -0.00774    0.05103
  6 O    -0.00001   -0.00289    0.38562
  7 Sn   -0.00010   -0.00872    0.65649
  8 Sn    0.00063    0.00487    0.31753
  9 O    -0.92560    0.06500    0.05490
 10 O     0.92571    0.06539    0.05510
 11 O    -0.00025   -0.01277   -0.24342
 12 O     0.00044   -0.00022    0.06506
 13 Sn   -0.00590    0.10196   -0.01636
 14 Sn   -0.00671    0.00708   -0.97807
 15 O    -0.15735    0.15739    0.10644
 16 O     0.15043    0.15325    0.10440
 17 O    -0.01725   -0.01404   -0.33150
 18 O    -0.03655   -0.00131    1.88990
 19 Sn    0.50962   -0.78751    0.83356
 20 Ir    0.25511    0.04975    0.08091
 21 O     0.52485    0.23344    0.14684
 22 O    -0.22864   -0.00236   -0.14474
 23 O    -1.63293    0.00137   -3.08163
 24 O    -0.00001    0.00033    1.39168
 25 Sn    0.00001   -0.01631   -2.42581
 26 Sn   -0.00001   -0.00133    1.36490
 27 O    -2.40637   -0.02190   -0.71767
 28 O     2.40638   -0.02190   -0.71766
 29 O     0.00001    0.00069    0.01127
 30 O     0.00002    0.00191    0.43331
 31 Sn   -0.00008   -0.00792    0.66429
 32 Sn   -0.00008   -0.08166    0.02495
 33 O    -0.98488   -0.07527    0.05487
 34 O     0.98499   -0.07565    0.05505
 35 O    -0.00005   -0.08433   -0.41078
 36 O    -0.00096   -0.05497    0.09398
 37 Sn   -0.00635   -0.07478   -0.00811
 38 Sn    0.00126    0.13604   -0.09655
 39 O    -0.15413   -0.15815    0.10010
 40 O     0.14675   -0.15427    0.09846
 41 O     0.00716   -0.00751    0.04480
 42 O     0.00194   -0.15673    0.02781
 43 Sn    0.49959    0.83806    0.74820
 44 Sn   -0.06249    0.13184    0.02547
 45 O     0.53541   -0.25104    0.14676
 46 O    -0.25532   -0.00981   -0.13569
 47 O    -0.04388   -0.23791   -0.04784
 48 O    -0.00001   -0.00246    1.43118
 49 Sn    0.00000    0.01148   -2.42955
 50 Sn   -0.00001   -0.00862    1.40403
 51 O    -2.40590    0.02275   -0.71675
 52 O     2.40591    0.02275   -0.71675
 53 O     0.00001    0.00597    0.06201
 54 O     0.00002    0.00122    0.38313
 55 Sn    0.00010    0.01841    0.69328
 56 Sn   -0.00007    0.06018    0.06059
 57 O    -0.98783   -0.01217    0.08352
 58 O     0.98764   -0.01217    0.08340
 59 O    -0.00004    0.05084   -0.32155
 60 O    -0.00098    0.03830    0.08805
 61 Sn    0.00113    0.00177   -0.06674
 62 Sn    0.00111   -0.14794   -0.08505
 63 O    -0.00392    0.00251    0.01824
 64 O     0.00578    0.00252    0.01859
 65 O     0.00710    0.00904    0.04430
 66 O     0.00244    0.15897    0.00560
 67 Sn   -0.00584    0.00671   -0.05816
 68 Sn   -0.06088   -0.11544    0.03049
 69 O    -0.01316   -0.00528   -0.03077
 70 O    -0.00941   -0.00513   -0.02321
 71 O    -0.04489    0.20416   -0.04469
 72 N    -0.27856   -0.04720    0.09843
 73 N     0.50901    0.02637    0.06438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.530585    1.598134   24.499356    ( 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      3.190969    1.605073   24.262670    ( 0.0000,  0.0000,  0.0000)
  73 N      2.550942    1.591891   25.189235    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:29:55  -2.97   +inf  -449.571399    3      1      
iter:   2  23:34:02  -3.69  -3.43  -449.557580    4      1      
iter:   3  23:38:09  -4.22  -3.48  -449.562225    3      1      
iter:   4  23:42:17  -4.64  -3.93  -449.560943    3      1      
iter:   5  23:46:23  -4.60  -3.98  -449.561180    2      1      
iter:   6  23:50:16  -4.83  -4.18  -449.561653    2      1      
iter:   7  23:54:11  -5.27  -4.20  -449.560656    3      1      
iter:   8  23:58:06  -5.53  -4.37  -449.560693    2      1      
iter:   9  00:02:00  -6.03  -4.52  -449.560742    2      1      
iter:  10  00:05:55  -6.25  -4.62  -449.561242    2      1      
iter:  11  00:09:51  -6.77  -4.78  -449.561110    2      1      
iter:  12  00:13:43  -6.72  -4.91  -449.560946    2      1      
iter:  13  00:17:38  -7.20  -5.08  -449.561010    2      1      
iter:  14  00:21:26  -7.38  -5.31  -449.561065    2      1      
iter:  15  00:24:40  -7.82  -5.32  -449.561002    2      1      

Converged after 15 iterations.

Dipole moment: (-61.283477, -42.615781, -0.245318) |e|*Ang

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

Kinetic:       +763.866407
Potential:     -726.807501
External:        +0.000000
XC:            -505.492564
Entropy (-ST):   -0.283809
Local:          +19.014561
--------------------------
Free energy:   -449.702907
Extrapolated:  -449.561002

Fermi level: -6.66767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.98871    0.21361
  0   316     -6.93312    0.20762
  0   317     -6.70173    0.12985
  0   318     -6.64108    0.09642

  1   315     -6.98858    0.42719
  1   316     -6.95883    0.42152
  1   317     -6.64746    0.19985
  1   318     -6.32299    0.01372



Forces in eV/Ang:
  0 O    -0.00002    0.00218    1.42754
  1 Sn    0.00001    0.00478   -2.46456
  2 Sn    0.00000    0.01014    1.40794
  3 O    -2.38362   -0.00075   -0.69992
  4 O     2.38362   -0.00075   -0.69991
  5 O     0.00002   -0.00775    0.05176
  6 O    -0.00001   -0.00289    0.38626
  7 Sn   -0.00010   -0.00876    0.65557
  8 Sn    0.00062    0.00486    0.31510
  9 O    -0.92575    0.06528    0.05524
 10 O     0.92585    0.06566    0.05544
 11 O    -0.00026   -0.01281   -0.24285
 12 O     0.00035   -0.00043    0.06894
 13 Sn   -0.00579    0.09496   -0.02030
 14 Sn   -0.00667    0.00726   -0.97454
 15 O    -0.15561    0.15801    0.10668
 16 O     0.14880    0.15376    0.10465
 17 O    -0.01418   -0.01107   -0.31442
 18 O    -0.03671   -0.00122    1.88492
 19 Sn    0.51101   -0.77320    0.84437
 20 Ir    0.23099    0.03766    0.11827
 21 O     0.51880    0.23957    0.15369
 22 O    -0.22331   -0.00105   -0.14260
 23 O    -1.63382    0.00520   -3.08815
 24 O    -0.00001    0.00033    1.39106
 25 Sn    0.00001   -0.01629   -2.42674
 26 Sn   -0.00001   -0.00133    1.36399
 27 O    -2.40590   -0.02190   -0.71725
 28 O     2.40590   -0.02191   -0.71723
 29 O     0.00001    0.00064    0.01194
 30 O     0.00002    0.00185    0.43388
 31 Sn   -0.00008   -0.00786    0.66340
 32 Sn   -0.00008   -0.08140    0.02424
 33 O    -0.98504   -0.07556    0.05521
 34 O     0.98514   -0.07593    0.05539
 35 O    -0.00006   -0.08448   -0.41022
 36 O    -0.00096   -0.05522    0.09431
 37 Sn   -0.00632   -0.06811   -0.01178
 38 Sn    0.00132    0.13671   -0.09681
 39 O    -0.15267   -0.15866    0.10031
 40 O     0.14529   -0.15469    0.09871
 41 O     0.00729   -0.00837    0.04498
 42 O     0.00179   -0.15602    0.02634
 43 Sn    0.50108    0.82408    0.75698
 44 Sn   -0.06327    0.13176    0.02680
 45 O     0.52871   -0.25798    0.15470
 46 O    -0.24983   -0.01203   -0.13068
 47 O    -0.04333   -0.23723   -0.04731
 48 O    -0.00001   -0.00245    1.43056
 49 Sn    0.00000    0.01148   -2.43045
 50 Sn   -0.00001   -0.00863    1.40312
 51 O    -2.40543    0.02274   -0.71634
 52 O     2.40544    0.02274   -0.71634
 53 O     0.00000    0.00603    0.06268
 54 O     0.00002    0.00128    0.38371
 55 Sn    0.00009    0.01838    0.69243
 56 Sn   -0.00007    0.05991    0.05985
 57 O    -0.98775   -0.01216    0.08368
 58 O     0.98755   -0.01216    0.08356
 59 O    -0.00005    0.05102   -0.32092
 60 O    -0.00097    0.03857    0.08840
 61 Sn    0.00117    0.00175   -0.06723
 62 Sn    0.00116   -0.14878   -0.08519
 63 O    -0.00366    0.00251    0.01839
 64 O     0.00556    0.00252    0.01873
 65 O     0.00721    0.01004    0.04428
 66 O     0.00236    0.15815    0.00374
 67 Sn   -0.00557    0.00708   -0.05533
 68 Sn   -0.06132   -0.11498    0.03173
 69 O    -0.01358   -0.00539   -0.03028
 70 O    -0.00897   -0.00518   -0.02256
 71 O    -0.04435    0.20238   -0.04456
 72 N    -0.05195   -0.01810   -0.27116
 73 N     0.25142    0.00625    0.32604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.529283    1.597746   24.492004    ( 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      3.186234    1.603950   24.267215    ( 0.0000,  0.0000,  0.0000)
  73 N      2.531399    1.592843   25.186304    ( 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  00:59:08  -3.00   +inf  -449.580085    3      1      
iter:   2  01:03:03  -3.75  -3.46  -449.589126    3      1      
iter:   3  01:06:57  -4.25  -3.48  -449.583900    3      1      
iter:   4  01:10:53  -4.40  -3.68  -449.579614    3      1      
iter:   5  01:14:48  -4.39  -4.01  -449.578492    3      1      
iter:   6  01:18:40  -4.91  -3.99  -449.579897    3      1      
iter:   7  01:22:36  -5.14  -4.27  -449.579883    3      1      
iter:   8  01:26:33  -5.56  -4.33  -449.579295    2      1      
iter:   9  01:30:21  -5.89  -4.56  -449.579271    2      1      
iter:  10  01:33:34  -6.31  -4.67  -449.579525    2      1      
iter:  11  01:37:01  -6.87  -4.79  -449.579358    2      1      
iter:  12  01:41:10  -7.02  -4.87  -449.579456    2      1      
iter:  13  01:45:01  -7.08  -5.06  -449.579402    2      1      
iter:  14  01:48:57  -7.39  -5.24  -449.579421    2      1      
iter:  15  01:52:53  -7.77  -5.29  -449.579416    2      1      

Converged after 15 iterations.

Dipole moment: (-61.299392, -42.615194, -0.242650) |e|*Ang

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

Kinetic:       +763.423686
Potential:     -726.444871
External:        +0.000000
XC:            -505.431663
Entropy (-ST):   -0.282843
Local:          +19.014853
--------------------------
Free energy:   -449.720838
Extrapolated:  -449.579416

Fermi level: -6.66533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.98667    0.21363
  0   316     -6.93271    0.20788
  0   317     -6.70043    0.13041
  0   318     -6.63779    0.09591

  1   315     -6.98655    0.42724
  1   316     -6.95757    0.42175
  1   317     -6.64449    0.19914
  1   318     -6.32104    0.01377



Forces in eV/Ang:
  0 O    -0.00002    0.00217    1.42815
  1 Sn    0.00001    0.00477   -2.46558
  2 Sn    0.00000    0.01014    1.40677
  3 O    -2.38399   -0.00074   -0.69984
  4 O     2.38399   -0.00074   -0.69983
  5 O     0.00002   -0.00774    0.05274
  6 O    -0.00001   -0.00289    0.38742
  7 Sn   -0.00010   -0.00888    0.65419
  8 Sn    0.00064    0.00485    0.31232
  9 O    -0.92577    0.06543    0.05578
 10 O     0.92587    0.06582    0.05597
 11 O    -0.00028   -0.01282   -0.24181
 12 O     0.00033   -0.00058    0.07175
 13 Sn   -0.00604    0.08915   -0.02452
 14 Sn   -0.00658    0.00738   -0.97323
 15 O    -0.15456    0.15846    0.10676
 16 O     0.14756    0.15417    0.10471
 17 O    -0.01337   -0.00879   -0.30215
 18 O    -0.03727   -0.00112    1.88142
 19 Sn    0.51366   -0.76602    0.84833
 20 Ir    0.21661    0.02855    0.16575
 21 O     0.51674    0.24571    0.15782
 22 O    -0.21857   -0.00288   -0.14580
 23 O    -1.65401   -0.00683   -3.07546
 24 O    -0.00001    0.00033    1.39167
 25 Sn    0.00001   -0.01629   -2.42778
 26 Sn   -0.00001   -0.00132    1.36286
 27 O    -2.40626   -0.02192   -0.71716
 28 O     2.40627   -0.02192   -0.71715
 29 O     0.00001    0.00061    0.01291
 30 O     0.00003    0.00179    0.43500
 31 Sn   -0.00008   -0.00773    0.66204
 32 Sn   -0.00008   -0.08115    0.02270
 33 O    -0.98507   -0.07572    0.05575
 34 O     0.98517   -0.07610    0.05592
 35 O    -0.00008   -0.08462   -0.40930
 36 O    -0.00097   -0.05546    0.09488
 37 Sn   -0.00665   -0.06248   -0.01588
 38 Sn    0.00147    0.13732   -0.09711
 39 O    -0.15184   -0.15903    0.10038
 40 O     0.14417   -0.15505    0.09878
 41 O     0.00747   -0.00865    0.04476
 42 O     0.00165   -0.15550    0.02599
 43 Sn    0.50388    0.81692    0.76027
 44 Sn   -0.06480    0.13162    0.02899
 45 O     0.52589   -0.26489    0.16001
 46 O    -0.24488   -0.01101   -0.13119
 47 O    -0.04345   -0.23712   -0.04782
 48 O    -0.00001   -0.00244    1.43117
 49 Sn    0.00000    0.01148   -2.43145
 50 Sn   -0.00001   -0.00863    1.40198
 51 O    -2.40580    0.02275   -0.71625
 52 O     2.40580    0.02275   -0.71626
 53 O     0.00000    0.00606    0.06365
 54 O     0.00003    0.00134    0.38485
 55 Sn    0.00009    0.01837    0.69119
 56 Sn   -0.00007    0.05966    0.05829
 57 O    -0.98765   -0.01215    0.08412
 58 O     0.98744   -0.01216    0.08400
 59 O    -0.00007    0.05118   -0.31994
 60 O    -0.00098    0.03882    0.08898
 61 Sn    0.00120    0.00174   -0.06783
 62 Sn    0.00129   -0.14952   -0.08540
 63 O    -0.00354    0.00252    0.01847
 64 O     0.00549    0.00252    0.01878
 65 O     0.00737    0.01045    0.04392
 66 O     0.00228    0.15758    0.00320
 67 Sn   -0.00556    0.00731   -0.05380
 68 Sn   -0.06255   -0.11468    0.03359
 69 O    -0.01375   -0.00548   -0.03017
 70 O    -0.00874   -0.00522   -0.02247
 71 O    -0.04448    0.20143   -0.04534
 72 N    -0.14473    0.00136   -0.17383
 73 N     0.31586    0.03715    0.20527

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.528057    1.597176   24.484158    ( 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      3.180986    1.603150   24.272066    ( 0.0000,  0.0000,  0.0000)
  73 N      2.510249    1.594315   25.182651    ( 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  02:28:52  -2.94   +inf  -449.599314    3      1      
iter:   2  02:33:02  -3.68  -3.44  -449.608491    3      1      
iter:   3  02:37:11  -4.17  -3.46  -449.603085    3      1      
iter:   4  02:41:21  -4.33  -3.66  -449.598491    3      1      
iter:   5  02:45:21  -4.33  -3.98  -449.597440    3      1      
iter:   6  02:49:16  -4.85  -3.97  -449.598807    3      1      
iter:   7  02:53:11  -5.09  -4.25  -449.598829    3      1      
iter:   8  02:57:06  -5.50  -4.30  -449.598179    2      1      
iter:   9  03:01:12  -5.81  -4.57  -449.598171    2      1      
iter:  10  03:05:06  -6.25  -4.66  -449.598433    2      1      
iter:  11  03:09:00  -6.62  -4.87  -449.598276    2      1      
iter:  12  03:12:57  -7.05  -5.04  -449.598317    2      1      
iter:  13  03:16:50  -7.22  -5.11  -449.598320    2      1      
iter:  14  03:20:46  -7.49  -5.18  -449.598293    2      1      

Converged after 14 iterations.

Dipole moment: (-61.314280, -42.614188, -0.239633) |e|*Ang

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

Kinetic:       +763.004752
Potential:     -726.098140
External:        +0.000000
XC:            -505.378776
Entropy (-ST):   -0.281954
Local:          +19.014849
--------------------------
Free energy:   -449.739270
Extrapolated:  -449.598293

Fermi level: -6.66252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.98400    0.21364
  0   316     -6.93184    0.20814
  0   317     -6.69881    0.13106
  0   318     -6.63405    0.09540

  1   315     -6.98386    0.42726
  1   316     -6.95585    0.42199
  1   317     -6.64110    0.19852
  1   318     -6.31881    0.01385



Forces in eV/Ang:
  0 O    -0.00002    0.00217    1.42842
  1 Sn    0.00001    0.00476   -2.46635
  2 Sn    0.00000    0.01014    1.40624
  3 O    -2.38369   -0.00074   -0.69912
  4 O     2.38370   -0.00073   -0.69911
  5 O     0.00002   -0.00775    0.05375
  6 O    -0.00001   -0.00289    0.38849
  7 Sn   -0.00010   -0.00896    0.65317
  8 Sn    0.00066    0.00484    0.30991
  9 O    -0.92585    0.06560    0.05643
 10 O     0.92596    0.06600    0.05662
 11 O    -0.00030   -0.01284   -0.24089
 12 O     0.00032   -0.00071    0.07495
 13 Sn   -0.00621    0.08341   -0.02874
 14 Sn   -0.00651    0.00750   -0.97178
 15 O    -0.15345    0.15915    0.10719
 16 O     0.14623    0.15481    0.10513
 17 O    -0.01274   -0.00691   -0.28849
 18 O    -0.03774   -0.00101    1.87960
 19 Sn    0.51785   -0.75863    0.84971
 20 Ir    0.19834    0.02037    0.20762
 21 O     0.51466    0.25245    0.16030
 22 O    -0.21394   -0.00364   -0.14925
 23 O    -1.66588   -0.01064   -3.05757
 24 O    -0.00001    0.00033    1.39192
 25 Sn    0.00001   -0.01628   -2.42854
 26 Sn   -0.00001   -0.00132    1.36236
 27 O    -2.40597   -0.02192   -0.71645
 28 O     2.40597   -0.02192   -0.71643
 29 O     0.00000    0.00057    0.01391
 30 O     0.00003    0.00174    0.43600
 31 Sn   -0.00008   -0.00763    0.66104
 32 Sn   -0.00007   -0.08094    0.02155
 33 O    -0.98517   -0.07591    0.05640
 34 O     0.98527   -0.07630    0.05657
 35 O    -0.00010   -0.08478   -0.40846
 36 O    -0.00097   -0.05572    0.09555
 37 Sn   -0.00691   -0.05698   -0.01996
 38 Sn    0.00162    0.13798   -0.09768
 39 O    -0.15093   -0.15966    0.10079
 40 O     0.14292   -0.15565    0.09921
 41 O     0.00769   -0.00922    0.04493
 42 O     0.00148   -0.15504    0.02543
 43 Sn    0.50808    0.80958    0.76031
 44 Sn   -0.06661    0.13148    0.02791
 45 O     0.52317   -0.27232    0.16319
 46 O    -0.24050   -0.01065   -0.13251
 47 O    -0.04346   -0.23783   -0.04877
 48 O    -0.00001   -0.00245    1.43142
 49 Sn    0.00000    0.01148   -2.43220
 50 Sn   -0.00001   -0.00864    1.40147
 51 O    -2.40550    0.02275   -0.71554
 52 O     2.40551    0.02275   -0.71554
 53 O     0.00000    0.00609    0.06464
 54 O     0.00003    0.00138    0.38586
 55 Sn    0.00008    0.01835    0.69024
 56 Sn   -0.00006    0.05946    0.05713
 57 O    -0.98761   -0.01215    0.08464
 58 O     0.98739   -0.01215    0.08452
 59 O    -0.00008    0.05137   -0.31906
 60 O    -0.00099    0.03908    0.08966
 61 Sn    0.00124    0.00175   -0.06862
 62 Sn    0.00142   -0.15028   -0.08585
 63 O    -0.00344    0.00251    0.01858
 64 O     0.00545    0.00252    0.01887
 65 O     0.00757    0.01109    0.04393
 66 O     0.00218    0.15706    0.00236
 67 Sn   -0.00534    0.00769   -0.05395
 68 Sn   -0.06402   -0.11415    0.03246
 69 O    -0.01377   -0.00559   -0.03076
 70 O    -0.00872   -0.00528   -0.02296
 71 O    -0.04450    0.20113   -0.04668
 72 N    -0.25309    0.01286   -0.06637
 73 N     0.42924    0.00037   -0.00862

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.616825   17.566212    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.003042   18.882975    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.617082   18.931217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.329296   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  16 O      5.471860   -0.004761   18.880606    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.617263   20.308995    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613231   20.999514    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.004968   22.456277    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.614832   22.337863    ( 0.0000,  0.0000,  0.0000)
  21 O      4.647454    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  22 O      2.153701    0.008128   22.363843    ( 0.0000,  0.0000,  0.0000)
  23 O      0.526487    1.596511   24.475760    ( 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      3.173796    1.602543   24.278667    ( 0.0000,  0.0000,  0.0000)
  73 N      2.488855    1.595457   25.175242    ( 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  03:49:28  -2.89   +inf  -449.632405    3      1      
iter:   2  03:53:38  -3.57  -3.36  -449.614455    4      1      
iter:   3  03:57:42  -4.07  -3.43  -449.619956    3      1      
iter:   4  04:01:33  -4.49  -3.85  -449.618257    3      1      
iter:   5  04:05:27  -4.48  -3.97  -449.617642    3      1      
iter:   6  04:09:21  -4.72  -4.11  -449.618291    3      1      
iter:   7  04:13:17  -5.25  -4.22  -449.617732    3      1      
iter:   8  04:17:13  -5.46  -4.32  -449.617686    2      1      
iter:   9  04:21:07  -5.93  -4.56  -449.617743    2      1      
iter:  10  04:25:02  -6.17  -4.65  -449.618068    2      1      
iter:  11  04:28:59  -6.50  -4.85  -449.618062    2      1      
iter:  12  04:32:28  -6.83  -4.88  -449.618049    2      1      
iter:  13  04:35:43  -7.12  -5.01  -449.617933    2      1      
iter:  14  04:39:19  -7.72  -5.29  -449.617960    2      1      

Converged after 14 iterations.

Dipole moment: (-61.334105, -42.615492, -0.233656) |e|*Ang

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

Kinetic:       +763.367499
Potential:     -726.381165
External:        +0.000000
XC:            -505.479372
Entropy (-ST):   -0.281729
Local:          +19.015943
--------------------------
Free energy:   -449.758824
Extrapolated:  -449.617960

Fermi level: -6.65726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.97917    0.21368
  0   316     -6.92692    0.20818
  0   317     -6.69498    0.13182
  0   318     -6.62848    0.09523

  1   315     -6.97903    0.42733
  1   316     -6.95005    0.42187
  1   317     -6.63615    0.19885
  1   318     -6.31402    0.01391



Forces in eV/Ang:
  0 O    -0.00002    0.00218    1.42850
  1 Sn    0.00001    0.00473   -2.46701
  2 Sn    0.00000    0.01014    1.40538
  3 O    -2.38375   -0.00073   -0.69938
  4 O     2.38375   -0.00073   -0.69936
  5 O     0.00002   -0.00775    0.05404
  6 O    -0.00001   -0.00289    0.38898
  7 Sn   -0.00010   -0.00899    0.65194
  8 Sn    0.00067    0.00483    0.30697
  9 O    -0.92602    0.06583    0.05675
 10 O     0.92613    0.06623    0.05693
 11 O    -0.00032   -0.01285   -0.24000
 12 O     0.00028   -0.00082    0.07877
 13 Sn   -0.00627    0.07664   -0.03302
 14 Sn   -0.00637    0.00757   -0.96920
 15 O    -0.15200    0.15956    0.10786
 16 O     0.14468    0.15513    0.10581
 17 O    -0.01129   -0.00561   -0.27239
 18 O    -0.03789   -0.00089    1.87526
 19 Sn    0.52265   -0.74492    0.85572
 20 Ir    0.17795    0.01429    0.23490
 21 O     0.50972    0.26019    0.16743
 22 O    -0.20720   -0.00106   -0.14655
 23 O    -1.67132    0.00554   -3.06625
 24 O    -0.00001    0.00034    1.39201
 25 Sn    0.00001   -0.01625   -2.42920
 26 Sn   -0.00001   -0.00130    1.36152
 27 O    -2.40602   -0.02192   -0.71671
 28 O     2.40603   -0.02193   -0.71669
 29 O     0.00000    0.00053    0.01412
 30 O     0.00003    0.00169    0.43641
 31 Sn   -0.00008   -0.00759    0.65981
 32 Sn   -0.00007   -0.08073    0.02029
 33 O    -0.98534   -0.07614    0.05673
 34 O     0.98545   -0.07653    0.05688
 35 O    -0.00012   -0.08492   -0.40761
 36 O    -0.00097   -0.05593    0.09634
 37 Sn   -0.00705   -0.05033   -0.02419
 38 Sn    0.00175    0.13851   -0.09827
 39 O    -0.14963   -0.15998    0.10144
 40 O     0.14141   -0.15591    0.09990
 41 O     0.00790   -0.01006    0.04559
 42 O     0.00135   -0.15461    0.02532
 43 Sn    0.51275    0.79597    0.76437
 44 Sn   -0.06798    0.13185    0.02745
 45 O     0.51789   -0.28055    0.17068
 46 O    -0.23440   -0.01344   -0.12815
 47 O    -0.04290   -0.23859   -0.04768
 48 O    -0.00001   -0.00245    1.43151
 49 Sn    0.00000    0.01148   -2.43282
 50 Sn   -0.00001   -0.00865    1.40064
 51 O    -2.40556    0.02275   -0.71582
 52 O     2.40556    0.02275   -0.71582
 53 O     0.00000    0.00614    0.06485
 54 O     0.00003    0.00143    0.38628
 55 Sn    0.00006    0.01834    0.68904
 56 Sn   -0.00006    0.05925    0.05586
 57 O    -0.98760   -0.01214    0.08480
 58 O     0.98737   -0.01215    0.08469
 59 O    -0.00010    0.05152   -0.31818
 60 O    -0.00099    0.03930    0.09045
 61 Sn    0.00130    0.00176   -0.06983
 62 Sn    0.00153   -0.15085   -0.08633
 63 O    -0.00332    0.00250    0.01905
 64 O     0.00539    0.00250    0.01931
 65 O     0.00775    0.01197    0.04444
 66 O     0.00212    0.15656    0.00194
 67 Sn   -0.00481    0.00814   -0.05352
 68 Sn   -0.06511   -0.11409    0.03206
 69 O    -0.01350   -0.00570   -0.03056
 70 O    -0.00906   -0.00533   -0.02251
 71 O    -0.04397    0.20063   -0.04606
 72 N    -0.05165    0.01728   -0.42065
 73 N     0.23652   -0.05079    0.36035

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
          O   N     Sn            
         O Sn   O     O           
            O   N Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O 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      0.525081    1.595979   24.466923    ( 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      3.167732    1.602034   24.282514    ( 0.0000,  0.0000,  0.0000)
  73 N      2.463771    1.595893   25.169440    ( 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  05:09:36  -2.80   +inf  -449.641703    4      1      
iter:   2  05:13:22  -3.51  -3.28  -449.655776    3      1      
iter:   3  05:17:15  -4.00  -3.31  -449.645703    3      1      
iter:   4  05:21:07  -4.09  -3.54  -449.637779    4      1      
iter:   5  05:24:57  -4.13  -3.82  -449.636718    3      1      
iter:   6  05:28:50  -4.68  -3.83  -449.639282    3      1      
iter:   7  05:32:17  -4.88  -4.05  -449.638998    3      1      
iter:   8  05:35:32  -5.44  -4.15  -449.638409    2      1      
iter:   9  05:39:06  -5.53  -4.34  -449.637752    2      1      
iter:  10  05:43:07  -5.93  -4.51  -449.638033    2      1      
iter:  11  05:47:06  -6.39  -4.68  -449.637854    2      1      
iter:  12  05:51:05  -6.57  -4.75  -449.638004    2      1      
iter:  13  05:55:05  -6.90  -4.96  -449.637985    2      1      
iter:  14  05:59:04  -7.21  -5.17  -449.638042    2      1      
iter:  15  06:03:04  -7.49  -5.22  -449.637987    2      1      

Converged after 15 iterations.

Dipole moment: (-61.351593, -42.613589, -0.232470) |e|*Ang

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

Kinetic:       +762.755133
Potential:     -725.870551
External:        +0.000000
XC:            -505.396269
Entropy (-ST):   -0.280450
Local:          +19.013925
--------------------------
Free energy:   -449.778212
Extrapolated:  -449.637987

Fermi level: -6.65628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.97818    0.21368
  0   316     -6.92872    0.20854
  0   317     -6.69548    0.13261
  0   318     -6.62612    0.09448

  1   315     -6.97803    0.42733
  1   316     -6.95103    0.42229
  1   317     -6.63438    0.19799
  1   318     -6.31350    0.01397



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.42911
  1 Sn    0.00001    0.00474   -2.46854
  2 Sn    0.00000    0.01014    1.40398
  3 O    -2.38383   -0.00073   -0.69865
  4 O     2.38384   -0.00072   -0.69864
  5 O     0.00002   -0.00774    0.05567
  6 O    -0.00001   -0.00289    0.39058
  7 Sn   -0.00010   -0.00914    0.65037
  8 Sn    0.00069    0.00483    0.30440
  9 O    -0.92590    0.06590    0.05744
 10 O     0.92601    0.06631    0.05762
 11 O    -0.00034   -0.01286   -0.23880
 12 O     0.00023   -0.00089    0.08065
 13 Sn   -0.00660    0.07134   -0.03790
 14 Sn   -0.00633    0.00762   -0.96898
 15 O    -0.15134    0.15999    0.10788
 16 O     0.14374    0.15555    0.10587
 17 O    -0.00943   -0.00473   -0.26541
 18 O    -0.03889   -0.00071    1.87224
 19 Sn    0.52567   -0.74251    0.85429
 20 Ir    0.15836    0.01008    0.27857
 21 O     0.50769    0.26766    0.17267
 22 O    -0.20153   -0.00585   -0.15169
 23 O    -1.65899    0.03257   -3.06730
 24 O    -0.00001    0.00033    1.39261
 25 Sn    0.00001   -0.01626   -2.43074
 26 Sn   -0.00001   -0.00130    1.36017
 27 O    -2.40611   -0.02194   -0.71597
 28 O     2.40612   -0.02194   -0.71596
 29 O     0.00000    0.00051    0.01575
 30 O     0.00003    0.00165    0.43798
 31 Sn   -0.00007   -0.00743    0.65825
 32 Sn   -0.00007   -0.08049    0.01858
 33 O    -0.98523   -0.07622    0.05743
 34 O     0.98534   -0.07661    0.05758
 35 O    -0.00014   -0.08504   -0.40649
 36 O    -0.00098   -0.05611    0.09703
 37 Sn   -0.00746   -0.04513   -0.02908
 38 Sn    0.00196    0.13928   -0.09923
 39 O    -0.14908   -0.16034    0.10147
 40 O     0.14049   -0.15630    0.09999
 41 O     0.00817   -0.01013    0.04565
 42 O     0.00107   -0.15378    0.02526
 43 Sn    0.51570    0.79350    0.76180
 44 Sn   -0.07029    0.13109    0.03054
 45 O     0.51548   -0.28842    0.17632
 46 O    -0.22935   -0.00889   -0.13167
 47 O    -0.04321   -0.23938   -0.04802
 48 O    -0.00001   -0.00244    1.43210
 49 Sn    0.00000    0.01148   -2.43434
 50 Sn   -0.00001   -0.00866    1.39928
 51 O    -2.40564    0.02275   -0.71508
 52 O     2.40565    0.02275   -0.71508
 53 O     0.00000    0.00615    0.06648
 54 O     0.00004    0.00147    0.38786
 55 Sn    0.00005    0.01834    0.68765
 56 Sn   -0.00005    0.05902    0.05415
 57 O    -0.98745   -0.01214    0.08546
 58 O     0.98720   -0.01215    0.08534
 59 O    -0.00012    0.05165   -0.31703
 60 O    -0.00099    0.03948    0.09113
 61 Sn    0.00134    0.00179   -0.07046
 62 Sn    0.00171   -0.15166   -0.08719
 63 O    -0.00323    0.00248    0.01919
 64 O     0.00538    0.00248    0.01942
 65 O     0.00802    0.01202    0.04434
 66 O     0.00189    0.15562    0.00157
 67 Sn   -0.00490    0.00851   -0.05219
 68 Sn   -0.06719   -0.11287    0.03513
 69 O    -0.01365   -0.00586   -0.03034
 70 O    -0.00870   -0.00546   -0.02244
 71 O    -0.04430    0.20021   -0.04672
 72 N    -0.23412    0.03143   -0.18914
 73 N     0.45980   -0.03454    0.04194

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O   N     Sn            
         O Sn   N     O           
            O     Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O 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      0.523979    1.595922   24.457684    ( 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      3.160476    1.601815   24.286923    ( 0.0000,  0.0000,  0.0000)
  73 N      2.439006    1.596320   25.161255    ( 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  06:29:44  -2.80   +inf  -449.661857    4      1      
iter:   2  06:33:30  -3.56  -3.62  -449.658613    3      1      
iter:   3  06:37:18  -3.99  -3.77  -449.659615    2      1      
iter:   4  06:41:07  -4.22  -3.81  -449.656493    3      1      
iter:   5  06:44:38  -4.31  -3.94  -449.656638    3      1      
iter:   6  06:47:53  -4.70  -4.03  -449.657124    2      1      
iter:   7  06:51:08  -4.99  -4.32  -449.657356    2      1      
iter:   8  06:55:03  -5.40  -4.34  -449.657011    2      1      
iter:   9  06:59:01  -5.74  -4.65  -449.656856    2      1      
iter:  10  07:03:03  -6.22  -4.71  -449.657058    2      1      
iter:  11  07:07:05  -6.58  -4.85  -449.657055    2      1      
iter:  12  07:11:06  -6.73  -4.98  -449.657067    2      1      
iter:  13  07:15:05  -7.07  -5.00  -449.656938    2      1      
iter:  14  07:19:01  -7.32  -5.10  -449.657049    2      1      
iter:  15  07:22:48  -7.65  -5.36  -449.657071    2      1      

Converged after 15 iterations.

Dipole moment: (-61.365063, -42.613104, -0.229022) |e|*Ang

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

Kinetic:       +762.652510
Potential:     -725.774698
External:        +0.000000
XC:            -505.410730
Entropy (-ST):   -0.279402
Local:          +19.015547
--------------------------
Free energy:   -449.796772
Extrapolated:  -449.657071

Fermi level: -6.65290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.97536    0.21372
  0   316     -6.92720    0.20878
  0   317     -6.69376    0.13350
  0   318     -6.62167    0.09390

  1   315     -6.97520    0.42742
  1   316     -6.94875    0.42252
  1   317     -6.63061    0.19756
  1   318     -6.31065    0.01404



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.42965
  1 Sn    0.00001    0.00473   -2.46879
  2 Sn    0.00000    0.01014    1.40350
  3 O    -2.38376   -0.00072   -0.69863
  4 O     2.38376   -0.00072   -0.69862
  5 O     0.00002   -0.00774    0.05594
  6 O    -0.00001   -0.00289    0.39113
  7 Sn   -0.00010   -0.00920    0.64927
  8 Sn    0.00071    0.00483    0.30206
  9 O    -0.92604    0.06602    0.05785
 10 O     0.92615    0.06644    0.05803
 11 O    -0.00037   -0.01286   -0.23789
 12 O     0.00021   -0.00092    0.08327
 13 Sn   -0.00681    0.06641   -0.04217
 14 Sn   -0.00619    0.00764   -0.96818
 15 O    -0.15045    0.16049    0.10862
 16 O     0.14258    0.15599    0.10664
 17 O    -0.00816   -0.00437   -0.25470
 18 O    -0.03938   -0.00065    1.87107
 19 Sn    0.53078   -0.73500    0.85102
 20 Ir    0.13513    0.00815    0.30352
 21 O     0.50506    0.27602    0.17748
 22 O    -0.19635   -0.00720   -0.15398
 23 O    -1.66878    0.03496   -3.07665
 24 O    -0.00001    0.00033    1.39314
 25 Sn    0.00001   -0.01625   -2.43098
 26 Sn   -0.00001   -0.00129    1.35971
 27 O    -2.40603   -0.02194   -0.71596
 28 O     2.40603   -0.02194   -0.71594
 29 O     0.00000    0.00048    0.01599
 30 O     0.00004    0.00163    0.43848
 31 Sn   -0.00007   -0.00737    0.65716
 32 Sn   -0.00006   -0.08035    0.01717
 33 O    -0.98536   -0.07634    0.05784
 34 O     0.98547   -0.07674    0.05798
 35 O    -0.00017   -0.08518   -0.40564
 36 O    -0.00098   -0.05629    0.09794
 37 Sn   -0.00770   -0.04025   -0.03336
 38 Sn    0.00214    0.13977   -0.10035
 39 O    -0.14825   -0.16083    0.10220
 40 O     0.13933   -0.15674    0.10076
 41 O     0.00846   -0.01069    0.04641
 42 O     0.00086   -0.15326    0.02537
 43 Sn    0.52085    0.78567    0.75895
 44 Sn   -0.07248    0.13072    0.02839
 45 O     0.51265   -0.29691    0.18119
 46 O    -0.22446   -0.00776   -0.13314
 47 O    -0.04307   -0.24094   -0.04793
 48 O    -0.00001   -0.00243    1.43263
 49 Sn    0.00000    0.01148   -2.43457
 50 Sn   -0.00001   -0.00866    1.39882
 51 O    -2.40556    0.02275   -0.71507
 52 O     2.40556    0.02275   -0.71508
 53 O    -0.00000    0.00618    0.06672
 54 O     0.00004    0.00149    0.38835
 55 Sn    0.00004    0.01833    0.68661
 56 Sn   -0.00005    0.05888    0.05274
 57 O    -0.98751   -0.01214    0.08577
 58 O     0.98725   -0.01214    0.08565
 59 O    -0.00015    0.05178   -0.31617
 60 O    -0.00100    0.03965    0.09202
 61 Sn    0.00140    0.00181   -0.07166
 62 Sn    0.00189   -0.15214   -0.08828
 63 O    -0.00322    0.00247    0.01954
 64 O     0.00546    0.00248    0.01974
 65 O     0.00831    0.01258    0.04504
 66 O     0.00169    0.15509    0.00164
 67 Sn   -0.00446    0.00861   -0.05400
 68 Sn   -0.06928   -0.11228    0.03295
 69 O    -0.01331   -0.00590   -0.03069
 70 O    -0.00901   -0.00549   -0.02266
 71 O    -0.04413    0.20160   -0.04669
 72 N    -0.21509    0.04240   -0.26107
 73 N     0.51763   -0.01560    0.03290

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O   N     Sn            
         O Sn   N     O           
            O     Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O 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      0.522822    1.596041   24.448331    ( 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      3.152511    1.601858   24.290731    ( 0.0000,  0.0000,  0.0000)
  73 N      2.414511    1.596918   25.150831    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:38  -2.81   +inf  -449.683359    3      1      
iter:   2  07:58:27  -3.54  -3.51  -449.672964    3      1      
iter:   3  08:02:15  -4.00  -3.62  -449.677398    3      1      
iter:   4  08:06:05  -4.34  -3.81  -449.675342    3      1      
iter:   5  08:09:54  -4.26  -3.96  -449.674625    3      1      
iter:   6  08:13:39  -4.67  -4.15  -449.674926    2      1      
iter:   7  08:16:55  -5.00  -4.27  -449.674705    3      1      
iter:   8  08:20:09  -5.38  -4.47  -449.674794    2      1      
iter:   9  08:23:56  -5.89  -4.54  -449.674760    2      1      
iter:  10  08:27:56  -6.08  -4.67  -449.674819    2      1      
iter:  11  08:31:56  -6.39  -4.86  -449.674688    2      1      
iter:  12  08:35:56  -6.65  -4.95  -449.674733    2      1      
iter:  13  08:39:56  -6.87  -5.02  -449.674781    2      1      
iter:  14  08:43:54  -7.42  -5.20  -449.674789    2      1      

Converged after 14 iterations.

Dipole moment: (-61.379576, -42.613217, -0.225377) |e|*Ang

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

Kinetic:       +762.819025
Potential:     -725.895343
External:        +0.000000
XC:            -505.478658
Entropy (-ST):   -0.278590
Local:          +19.019482
--------------------------
Free energy:   -449.814085
Extrapolated:  -449.674789

Fermi level: -6.64970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.97232    0.21374
  0   316     -6.92577    0.20900
  0   317     -6.69238    0.13447
  0   318     -6.61753    0.09339

  1   315     -6.97216    0.42744
  1   316     -6.94664    0.42274
  1   317     -6.62734    0.19748
  1   318     -6.30789    0.01410



Forces in eV/Ang:
  0 O    -0.00002    0.00217    1.42961
  1 Sn    0.00001    0.00472   -2.46968
  2 Sn    0.00000    0.01014    1.40261
  3 O    -2.38367   -0.00072   -0.69844
  4 O     2.38367   -0.00071   -0.69842
  5 O     0.00002   -0.00774    0.05665
  6 O    -0.00001   -0.00289    0.39200
  7 Sn   -0.00010   -0.00926    0.64797
  8 Sn    0.00073    0.00483    0.29994
  9 O    -0.92602    0.06610    0.05830
 10 O     0.92614    0.06652    0.05847
 11 O    -0.00040   -0.01286   -0.23688
 12 O     0.00015   -0.00093    0.08521
 13 Sn   -0.00706    0.06161   -0.04642
 14 Sn   -0.00603    0.00763   -0.96755
 15 O    -0.14970    0.16075    0.10921
 16 O     0.14159    0.15621    0.10730
 17 O    -0.00582   -0.00439   -0.24821
 18 O    -0.03982   -0.00062    1.86817
 19 Sn    0.53500   -0.72880    0.84675
 20 Ir    0.11310    0.00766    0.32061
 21 O     0.50162    0.28418    0.18450
 22 O    -0.19088   -0.00925   -0.15512
 23 O    -1.70074    0.01047   -3.10057
 24 O    -0.00001    0.00033    1.39310
 25 Sn    0.00001   -0.01623   -2.43188
 26 Sn   -0.00001   -0.00128    1.35883
 27 O    -2.40594   -0.02194   -0.71577
 28 O     2.40595   -0.02195   -0.71575
 29 O    -0.00000    0.00046    0.01668
 30 O     0.00004    0.00161    0.43927
 31 Sn   -0.00007   -0.00731    0.65586
 32 Sn   -0.00005   -0.08020    0.01585
 33 O    -0.98534   -0.07641    0.05828
 34 O     0.98546   -0.07682    0.05842
 35 O    -0.00019   -0.08526   -0.40463
 36 O    -0.00098   -0.05641    0.09882
 37 Sn   -0.00798   -0.03545   -0.03765
 38 Sn    0.00234    0.14017   -0.10161
 39 O    -0.14751   -0.16109    0.10280
 40 O     0.13832   -0.15696    0.10143
 41 O     0.00875   -0.01106    0.04717
 42 O     0.00063   -0.15258    0.02553
 43 Sn    0.52517    0.77899    0.75578
 44 Sn   -0.07460    0.13006    0.02873
 45 O     0.50912   -0.30504    0.18802
 46 O    -0.21928   -0.00583   -0.13386
 47 O    -0.04277   -0.24230   -0.04711
 48 O    -0.00001   -0.00244    1.43259
 49 Sn    0.00000    0.01148   -2.43544
 50 Sn   -0.00001   -0.00868    1.39794
 51 O    -2.40547    0.02275   -0.71488
 52 O     2.40547    0.02275   -0.71489
 53 O    -0.00000    0.00621    0.06741
 54 O     0.00004    0.00151    0.38915
 55 Sn    0.00002    0.01833    0.68544
 56 Sn   -0.00004    0.05873    0.05142
 57 O    -0.98746   -0.01214    0.08617
 58 O     0.98718   -0.01214    0.08606
 59 O    -0.00017    0.05186   -0.31516
 60 O    -0.00100    0.03977    0.09290
 61 Sn    0.00147    0.00182   -0.07274
 62 Sn    0.00208   -0.15253   -0.08955
 63 O    -0.00321    0.00248    0.02006
 64 O     0.00553    0.00248    0.02023
 65 O     0.00860    0.01295    0.04576
 66 O     0.00147    0.15440    0.00182
 67 Sn   -0.00407    0.00861   -0.05456
 68 Sn   -0.07136   -0.11148    0.03328
 69 O    -0.01296   -0.00591   -0.03049
 70 O    -0.00925   -0.00551   -0.02233
 71 O    -0.04381    0.20301   -0.04577
 72 N    -0.09961    0.03807   -0.41737
 73 N     0.44963   -0.03310    0.21843

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O   N     Sn            
         O Sn   N     O           
            O     Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O 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      0.521855    1.596085   24.437946    ( 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      3.145224    1.602230   24.291204    ( 0.0000,  0.0000,  0.0000)
  73 N      2.384898    1.597241   25.140204    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:15:32  -2.65   +inf  -449.701781    4      1      
iter:   2  09:19:22  -3.38  -3.23  -449.714953    3      1      
iter:   3  09:23:12  -3.85  -3.26  -449.703786    3      1      
iter:   4  09:26:30  -3.79  -3.47  -449.690906    4      1      
iter:   5  09:29:45  -4.04  -3.62  -449.692437    3      1      
iter:   6  09:33:00  -4.44  -3.77  -449.695102    3      1      
iter:   7  09:36:13  -4.76  -3.94  -449.694861    3      1      
iter:   8  09:39:29  -5.18  -4.01  -449.693672    3      1      
iter:   9  09:42:43  -5.28  -4.23  -449.692732    2      1      
iter:  10  09:45:54  -5.96  -4.46  -449.692858    2      1      
iter:  11  09:49:09  -6.17  -4.60  -449.693036    2      1      
iter:  12  09:52:53  -6.49  -4.79  -449.693008    2      1      
iter:  13  09:56:51  -6.84  -4.89  -449.692882    2      1      
iter:  14  10:00:46  -7.34  -4.90  -449.693019    2      1      
iter:  15  10:04:45  -7.38  -5.00  -449.692985    2      1      
iter:  16  10:08:44  -7.68  -5.22  -449.693011    2      1      

Converged after 16 iterations.

Dipole moment: (-61.390717, -42.609831, -0.225313) |e|*Ang

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

Kinetic:       +762.114998
Potential:     -725.304812
External:        +0.000000
XC:            -505.387923
Entropy (-ST):   -0.276498
Local:          +19.022976
--------------------------
Free energy:   -449.831260
Extrapolated:  -449.693011

Fermi level: -6.64943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.97220    0.21375
  0   316     -6.93028    0.20958
  0   317     -6.69418    0.13557
  0   318     -6.61513    0.09224

  1   315     -6.97203    0.42747
  1   316     -6.95050    0.42358
  1   317     -6.62587    0.19616
  1   318     -6.30805    0.01416



Forces in eV/Ang:
  0 O    -0.00002    0.00217    1.43007
  1 Sn    0.00001    0.00473   -2.47073
  2 Sn    0.00000    0.01014    1.40159
  3 O    -2.38365   -0.00071   -0.69798
  4 O     2.38366   -0.00071   -0.69796
  5 O     0.00002   -0.00774    0.05780
  6 O    -0.00000   -0.00288    0.39329
  7 Sn   -0.00010   -0.00935    0.64648
  8 Sn    0.00076    0.00484    0.29813
  9 O    -0.92582    0.06593    0.05891
 10 O     0.92594    0.06636    0.05908
 11 O    -0.00044   -0.01285   -0.23548
 12 O     0.00013   -0.00090    0.08504
 13 Sn   -0.00763    0.05900   -0.05151
 14 Sn   -0.00583    0.00761   -0.96990
 15 O    -0.15001    0.16103    0.10986
 16 O     0.14144    0.15655    0.10807
 17 O    -0.00394   -0.00490   -0.25180
 18 O    -0.04097   -0.00054    1.86892
 19 Sn    0.54001   -0.73205    0.83486
 20 Ir    0.08804    0.00919    0.34899
 21 O     0.50127    0.29251    0.18950
 22 O    -0.18682   -0.01803   -0.16417
 23 O    -1.68940   -0.00023   -3.05632
 24 O    -0.00001    0.00033    1.39356
 25 Sn    0.00001   -0.01624   -2.43293
 26 Sn   -0.00001   -0.00129    1.35784
 27 O    -2.40593   -0.02194   -0.71530
 28 O     2.40593   -0.02195   -0.71528
 29 O    -0.00000    0.00047    0.01784
 30 O     0.00005    0.00164    0.44057
 31 Sn   -0.00007   -0.00722    0.65436
 32 Sn   -0.00005   -0.08026    0.01405
 33 O    -0.98514   -0.07625    0.05889
 34 O     0.98526   -0.07666    0.05903
 35 O    -0.00023   -0.08531   -0.40337
 36 O    -0.00099   -0.05647    0.10017
 37 Sn   -0.00856   -0.03283   -0.04283
 38 Sn    0.00263    0.14065   -0.10361
 39 O    -0.14779   -0.16139    0.10344
 40 O     0.13811   -0.15733    0.10222
 41 O     0.00915   -0.01078    0.04830
 42 O     0.00025   -0.15183    0.02659
 43 Sn    0.53010    0.78173    0.74480
 44 Sn   -0.07791    0.12837    0.02985
 45 O     0.50867   -0.31331    0.19264
 46 O    -0.21576    0.00283   -0.14275
 47 O    -0.04304   -0.24520   -0.04667
 48 O    -0.00001   -0.00245    1.43304
 49 Sn    0.00000    0.01148   -2.43653
 50 Sn   -0.00001   -0.00867    1.39695
 51 O    -2.40545    0.02275   -0.71442
 52 O     2.40546    0.02275   -0.71442
 53 O    -0.00000    0.00619    0.06857
 54 O     0.00005    0.00148    0.39044
 55 Sn    0.00001    0.01834    0.68384
 56 Sn   -0.00004    0.05880    0.04963
 57 O    -0.98742   -0.01214    0.08680
 58 O     0.98712   -0.01214    0.08669
 59 O    -0.00021    0.05190   -0.31391
 60 O    -0.00101    0.03982    0.09422
 61 Sn    0.00152    0.00186   -0.07442
 62 Sn    0.00237   -0.15298   -0.09153
 63 O    -0.00341    0.00247    0.02055
 64 O     0.00586    0.00247    0.02066
 65 O     0.00901    0.01260    0.04685
 66 O     0.00110    0.15362    0.00287
 67 Sn   -0.00383    0.00865   -0.05615
 68 Sn   -0.07471   -0.10947    0.03456
 69 O    -0.01256   -0.00595   -0.02996
 70 O    -0.00937   -0.00557   -0.02197
 71 O    -0.04404    0.20598   -0.04526
 72 N    -0.44692    0.03079   -0.04802
 73 N     0.77489   -0.02541   -0.21827

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O   N     Sn            
         O Sn   N     O           
            O     Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O 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      0.521020    1.596058   24.427699    ( 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      3.135524    1.602766   24.292900    ( 0.0000,  0.0000,  0.0000)
  73 N      2.357719    1.597243   25.125835    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:36:33  -2.71   +inf  -449.728408    4      1      
iter:   2  10:40:22  -3.44  -3.35  -449.710019    4      1      
iter:   3  10:44:12  -3.92  -3.46  -449.716280    3      1      
iter:   4  10:48:02  -4.25  -3.71  -449.713379    3      1      
iter:   5  10:51:50  -4.14  -3.87  -449.712278    3      1      
iter:   6  10:55:39  -4.51  -4.09  -449.712884    2      1      
iter:   7  10:58:59  -4.83  -4.18  -449.712299    3      1      
iter:   8  11:02:14  -5.28  -4.40  -449.712259    2      1      
iter:   9  11:05:46  -5.71  -4.46  -449.712446    2      1      
iter:  10  11:09:44  -5.96  -4.70  -449.712408    2      1      
iter:  11  11:13:43  -6.40  -4.77  -449.712518    2      1      
iter:  12  11:17:41  -6.58  -4.80  -449.712243    2      1      
iter:  13  11:21:13  -7.04  -4.98  -449.712357    2      1      
iter:  14  11:24:43  -7.17  -5.15  -449.712450    2      1      
iter:  15  11:28:14  -7.57  -5.22  -449.712421    2      1      

Converged after 15 iterations.

Dipole moment: (-61.400747, -42.610467, -0.221522) |e|*Ang

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

Kinetic:       +762.411862
Potential:     -725.522876
External:        +0.000000
XC:            -505.492150
Entropy (-ST):   -0.275206
Local:          +19.028346
--------------------------
Free energy:   -449.850023
Extrapolated:  -449.712421

Fermi level: -6.64586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.96915    0.21379
  0   316     -6.92961    0.20993
  0   317     -6.69306    0.13685
  0   318     -6.61026    0.09154

  1   315     -6.96897    0.42755
  1   316     -6.94926    0.42404
  1   317     -6.62213    0.19597
  1   318     -6.30499    0.01423



Forces in eV/Ang:
  0 O    -0.00002    0.00216    1.43040
  1 Sn    0.00001    0.00473   -2.47148
  2 Sn    0.00000    0.01014    1.40093
  3 O    -2.38358   -0.00071   -0.69803
  4 O     2.38358   -0.00071   -0.69801
  5 O     0.00002   -0.00774    0.05799
  6 O    -0.00000   -0.00289    0.39375
  7 Sn   -0.00010   -0.00937    0.64527
  8 Sn    0.00078    0.00485    0.29639
  9 O    -0.92580    0.06590    0.05925
 10 O     0.92592    0.06634    0.05941
 11 O    -0.00048   -0.01285   -0.23452
 12 O     0.00007   -0.00084    0.08593
 13 Sn   -0.00797    0.05606   -0.05551
 14 Sn   -0.00561    0.00755   -0.97066
 15 O    -0.14979    0.16117    0.11080
 16 O     0.14090    0.15669    0.10915
 17 O    -0.00114   -0.00580   -0.25013
 18 O    -0.04147   -0.00046    1.86890
 19 Sn    0.54471   -0.73121    0.82198
 20 Ir    0.06234    0.01240    0.35117
 21 O     0.49876    0.30096    0.19673
 22 O    -0.18254   -0.02315   -0.16666
 23 O    -1.68984    0.01545   -3.01248
 24 O    -0.00001    0.00033    1.39387
 25 Sn    0.00001   -0.01625   -2.43368
 26 Sn   -0.00001   -0.00128    1.35719
 27 O    -2.40586   -0.02195   -0.71536
 28 O     2.40586   -0.02195   -0.71534
 29 O    -0.00000    0.00046    0.01800
 30 O     0.00005    0.00165    0.44099
 31 Sn   -0.00007   -0.00720    0.65315
 32 Sn   -0.00004   -0.08028    0.01253
 33 O    -0.98512   -0.07620    0.05923
 34 O     0.98524   -0.07663    0.05936
 35 O    -0.00026   -0.08535   -0.40240
 36 O    -0.00099   -0.05646    0.10128
 37 Sn   -0.00889   -0.02983   -0.04694
 38 Sn    0.00289    0.14081   -0.10570
 39 O    -0.14749   -0.16154    0.10439
 40 O     0.13749   -0.15749    0.10330
 41 O     0.00952   -0.01098    0.04995
 42 O    -0.00007   -0.15112    0.02781
 43 Sn    0.53463    0.78038    0.73259
 44 Sn   -0.08065    0.12689    0.02787
 45 O     0.50636   -0.32142    0.19931
 46 O    -0.21216    0.00793   -0.14560
 47 O    -0.04265   -0.24864   -0.04469
 48 O    -0.00001   -0.00243    1.43336
 49 Sn    0.00000    0.01148   -2.43729
 50 Sn   -0.00001   -0.00867    1.39631
 51 O    -2.40537    0.02275   -0.71448
 52 O     2.40538    0.02275   -0.71448
 53 O    -0.00000    0.00620    0.06873
 54 O     0.00005    0.00147    0.39086
 55 Sn   -0.00001    0.01835    0.68261
 56 Sn   -0.00003    0.05882    0.04813
 57 O    -0.98747   -0.01215    0.08711
 58 O     0.98715   -0.01215    0.08700
 59 O    -0.00024    0.05194   -0.31296
 60 O    -0.00100    0.03979    0.09531
 61 Sn    0.00160    0.00190   -0.07602
 62 Sn    0.00263   -0.15305   -0.09360
 63 O    -0.00355    0.00245    0.02126
 64 O     0.00611    0.00245    0.02133
 65 O     0.00941    0.01270    0.04845
 66 O     0.00077    0.15288    0.00404
 67 Sn   -0.00323    0.00876   -0.05916
 68 Sn   -0.07759   -0.10775    0.03269
 69 O    -0.01182   -0.00599   -0.02959
 70 O    -0.00996   -0.00564   -0.02148
 71 O    -0.04364    0.20925   -0.04330
 72 N    -0.32130    0.02864   -0.20790
 73 N     0.59719    0.02697   -0.04991

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O   N     Sn            
         O Sn   N     O           
            O     Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O 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      0.519627    1.596379   24.417914    ( 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      3.125068    1.603475   24.293226    ( 0.0000,  0.0000,  0.0000)
  73 N      2.330332    1.597884   25.109762    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:58:29  -2.69   +inf  -449.750035    4      1      
iter:   2  12:01:55  -3.43  -3.32  -449.729680    4      1      
iter:   3  12:05:14  -3.91  -3.43  -449.736256    3      1      
iter:   4  12:08:13  -4.25  -3.69  -449.733111    3      1      
iter:   5  12:11:12  -4.12  -3.83  -449.732379    3      1      
iter:   6  12:14:36  -4.44  -4.05  -449.732913    2      1      
iter:   7  12:18:08  -4.80  -4.13  -449.731743    2      1      
iter:   8  12:21:41  -5.29  -4.34  -449.731894    2      1      
iter:   9  12:25:13  -5.63  -4.43  -449.732277    2      1      
iter:  10  12:28:45  -5.96  -4.64  -449.732060    2      1      
iter:  11  12:32:18  -6.30  -4.74  -449.731969    2      1      
iter:  12  12:35:50  -6.72  -4.99  -449.732125    2      1      
iter:  13  12:39:22  -7.08  -5.11  -449.732056    2      1      
iter:  14  12:42:45  -7.38  -5.17  -449.732118    2      1      
iter:  15  12:46:10  -7.79  -5.30  -449.732101    2      1      

Converged after 15 iterations.

Dipole moment: (-61.418431, -42.611751, -0.217270) |e|*Ang

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

Kinetic:       +762.779833
Potential:     -725.790748
External:        +0.000000
XC:            -505.613460
Entropy (-ST):   -0.273870
Local:          +19.029208
--------------------------
Free energy:   -449.869036
Extrapolated:  -449.732101

Fermi level: -6.64217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.96551    0.21379
  0   316     -6.92965    0.21035
  0   317     -6.69208    0.13828
  0   318     -6.60515    0.09077

  1   315     -6.96532    0.42756
  1   316     -6.94881    0.42466
  1   317     -6.61838    0.19591
  1   318     -6.30170    0.01429



Forces in eV/Ang:
  0 O    -0.00003    0.00216    1.43041
  1 Sn    0.00001    0.00473   -2.47229
  2 Sn    0.00000    0.01014    1.39992
  3 O    -2.38366   -0.00071   -0.69767
  4 O     2.38366   -0.00070   -0.69765
  5 O     0.00002   -0.00774    0.05894
  6 O    -0.00000   -0.00289    0.39467
  7 Sn   -0.00010   -0.00940    0.64381
  8 Sn    0.00081    0.00485    0.29493
  9 O    -0.92563    0.06579    0.05967
 10 O     0.92575    0.06623    0.05983
 11 O    -0.00052   -0.01284   -0.23336
 12 O     0.00001   -0.00079    0.08588
 13 Sn   -0.00846    0.05383   -0.05958
 14 Sn   -0.00528    0.00750   -0.97279
 15 O    -0.14996    0.16110    0.11167
 16 O     0.14074    0.15667    0.11018
 17 O     0.00229   -0.00673   -0.25319
 18 O    -0.04180   -0.00043    1.87024
 19 Sn    0.54770   -0.73180    0.80633
 20 Ir    0.03758    0.01576    0.34817
 21 O     0.49750    0.30867    0.20460
 22 O    -0.18075   -0.03056   -0.17101
 23 O    -1.68962    0.02508   -3.03095
 24 O    -0.00001    0.00033    1.39389
 25 Sn    0.00001   -0.01624   -2.43448
 26 Sn   -0.00001   -0.00127    1.35618
 27 O    -2.40594   -0.02195   -0.71500
 28 O     2.40594   -0.02196   -0.71498
 29 O    -0.00000    0.00047    0.01895
 30 O     0.00006    0.00168    0.44186
 31 Sn   -0.00007   -0.00719    0.65168
 32 Sn   -0.00004   -0.08029    0.01097
 33 O    -0.98494   -0.07608    0.05966
 34 O     0.98507   -0.07651    0.05978
 35 O    -0.00030   -0.08534   -0.40122
 36 O    -0.00098   -0.05637    0.10251
 37 Sn   -0.00936   -0.02755   -0.05111
 38 Sn    0.00319    0.14086   -0.10817
 39 O    -0.14757   -0.16149    0.10526
 40 O     0.13726   -0.15749    0.10434
 41 O     0.00990   -0.01074    0.05160
 42 O    -0.00041   -0.15039    0.02951
 43 Sn    0.53762    0.78025    0.71900
 44 Sn   -0.08343    0.12542    0.02679
 45 O     0.50527   -0.32872    0.20648
 46 O    -0.21074    0.01526   -0.15049
 47 O    -0.04220   -0.25259   -0.04325
 48 O    -0.00001   -0.00244    1.43338
 49 Sn    0.00000    0.01148   -2.43809
 50 Sn   -0.00001   -0.00868    1.39529
 51 O    -2.40544    0.02275   -0.71412
 52 O     2.40545    0.02275   -0.71413
 53 O    -0.00001    0.00619    0.06968
 54 O     0.00006    0.00144    0.39172
 55 Sn   -0.00003    0.01835    0.68123
 56 Sn   -0.00002    0.05883    0.04658
 57 O    -0.98744   -0.01215    0.08758
 58 O     0.98710   -0.01215    0.08748
 59 O    -0.00028    0.05191   -0.31180
 60 O    -0.00099    0.03969    0.09652
 61 Sn    0.00168    0.00192   -0.07758
 62 Sn    0.00293   -0.15304   -0.09612
 63 O    -0.00374    0.00245    0.02206
 64 O     0.00641    0.00245    0.02208
 65 O     0.00981    0.01241    0.05012
 66 O     0.00040    0.15216    0.00588
 67 Sn   -0.00273    0.00864   -0.06251
 68 Sn   -0.08053   -0.10621    0.03165
 69 O    -0.01098   -0.00597   -0.02900
 70 O    -0.01050   -0.00567   -0.02086
 71 O    -0.04318    0.21375   -0.04162
 72 N    -0.20065    0.00390   -0.37945
 73 N     0.45139    0.00022    0.15625

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O   N     Sn            
         O Sn  NO     O           
            O     Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O 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      0.518262    1.597032   24.408990    ( 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      3.115467    1.604154   24.290356    ( 0.0000,  0.0000,  0.0000)
  73 N      2.302913    1.598360   25.094582    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:20:31  -2.71   +inf  -449.758907    4      1      
iter:   2  13:24:03  -3.52  -3.55  -449.753154    3      1      
iter:   3  13:27:35  -3.93  -3.65  -449.755195    3      1      
iter:   4  13:31:07  -4.12  -3.69  -449.750697    3      1      
iter:   5  13:34:41  -4.18  -3.85  -449.750662    3      1      
iter:   6  13:38:13  -4.38  -4.00  -449.750675    2      1      
iter:   7  13:41:43  -4.88  -4.26  -449.750619    3      1      
iter:   8  13:45:06  -5.30  -4.30  -449.750672    2      1      
iter:   9  13:48:33  -5.61  -4.44  -449.750013    3      1      
iter:  10  13:51:59  -5.99  -4.57  -449.750322    2      1      
iter:  11  13:55:25  -6.42  -4.74  -449.750293    2      1      
iter:  12  13:58:52  -6.69  -4.83  -449.750364    2      1      
iter:  13  14:02:18  -6.94  -4.94  -449.750366    2      1      
iter:  14  14:05:44  -7.19  -5.10  -449.750370    2      1      
iter:  15  14:09:08  -7.19  -5.17  -449.750371    2      1      
iter:  16  14:12:33  -7.69  -5.37  -449.750330    2      1      

Converged after 16 iterations.

Dipole moment: (-61.435438, -42.612182, -0.215094) |e|*Ang

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

Kinetic:       +762.635504
Potential:     -725.634025
External:        +0.000000
XC:            -505.641274
Entropy (-ST):   -0.271698
Local:          +19.025314
--------------------------
Free energy:   -449.886179
Extrapolated:  -449.750330

Fermi level: -6.64014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.96369    0.21381
  0   316     -6.93368    0.21101
  0   317     -6.69296    0.13979
  0   318     -6.60110    0.08969

  1   315     -6.96350    0.42759
  1   316     -6.95245    0.42570
  1   317     -6.61562    0.19511
  1   318     -6.30008    0.01435



Forces in eV/Ang:
  0 O    -0.00003    0.00217    1.43077
  1 Sn    0.00001    0.00474   -2.47329
  2 Sn    0.00001    0.01014    1.39892
  3 O    -2.38375   -0.00071   -0.69746
  4 O     2.38376   -0.00070   -0.69744
  5 O     0.00002   -0.00774    0.05988
  6 O     0.00000   -0.00289    0.39581
  7 Sn   -0.00010   -0.00944    0.64212
  8 Sn    0.00084    0.00486    0.29355
  9 O    -0.92533    0.06551    0.06019
 10 O     0.92546    0.06597    0.06033
 11 O    -0.00057   -0.01284   -0.23189
 12 O    -0.00004   -0.00073    0.08447
 13 Sn   -0.00919    0.05367   -0.06357
 14 Sn   -0.00489    0.00747   -0.97766
 15 O    -0.15083    0.16104    0.11261
 16 O     0.14120    0.15672    0.11131
 17 O     0.00553   -0.00761   -0.26343
 18 O    -0.04248   -0.00050    1.87493
 19 Sn    0.54898   -0.74352    0.78184
 20 Ir    0.01423    0.01914    0.34901
 21 O     0.49863    0.31513    0.21086
 22 O    -0.18171   -0.04339   -0.18019
 23 O    -1.67488    0.01993   -3.02617
 24 O    -0.00001    0.00033    1.39425
 25 Sn    0.00001   -0.01625   -2.43548
 26 Sn   -0.00001   -0.00127    1.35518
 27 O    -2.40603   -0.02195   -0.71479
 28 O     2.40603   -0.02196   -0.71476
 29 O    -0.00001    0.00050    0.01990
 30 O     0.00006    0.00174    0.44300
 31 Sn   -0.00007   -0.00714    0.64999
 32 Sn   -0.00003   -0.08046    0.00885
 33 O    -0.98465   -0.07580    0.06017
 34 O     0.98478   -0.07624    0.06029
 35 O    -0.00034   -0.08529   -0.39977
 36 O    -0.00097   -0.05623    0.10409
 37 Sn   -0.01004   -0.02732   -0.05514
 38 Sn    0.00355    0.14088   -0.11140
 39 O    -0.14836   -0.16149    0.10621
 40 O     0.13767   -0.15759    0.10546
 41 O     0.01029   -0.01010    0.05353
 42 O    -0.00082   -0.14967    0.03173
 43 Sn    0.53902    0.79113    0.69763
 44 Sn   -0.08672    0.12293    0.02567
 45 O     0.50655   -0.33472    0.21204
 46 O    -0.21157    0.02779   -0.16045
 47 O    -0.04223   -0.25713   -0.04143
 48 O    -0.00001   -0.00244    1.43374
 49 Sn    0.00000    0.01148   -2.43913
 50 Sn   -0.00001   -0.00868    1.39430
 51 O    -2.40553    0.02275   -0.71391
 52 O     2.40554    0.02275   -0.71391
 53 O    -0.00001    0.00616    0.07063
 54 O     0.00006    0.00138    0.39286
 55 Sn   -0.00004    0.01836    0.67948
 56 Sn   -0.00002    0.05900    0.04446
 57 O    -0.98741   -0.01215    0.08821
 58 O     0.98705   -0.01215    0.08811
 59 O    -0.00033    0.05184   -0.31037
 60 O    -0.00099    0.03954    0.09809
 61 Sn    0.00172    0.00192   -0.07963
 62 Sn    0.00330   -0.15303   -0.09945
 63 O    -0.00403    0.00248    0.02286
 64 O     0.00683    0.00247    0.02282
 65 O     0.01023    0.01172    0.05211
 66 O    -0.00005    0.15147    0.00838
 67 Sn   -0.00240    0.00828   -0.06674
 68 Sn   -0.08407   -0.10377    0.03067
 69 O    -0.01013   -0.00587   -0.02793
 70 O    -0.01090   -0.00562   -0.01998
 71 O    -0.04313    0.21967   -0.03927
 72 N    -0.38665   -0.02441   -0.22647
 73 N     0.56283    0.00213    0.02640

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.516957    1.598012   24.400388    ( 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      3.102544    1.604661   24.286198    ( 0.0000,  0.0000,  0.0000)
  73 N      2.276292    1.598458   25.075683    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:24  -2.65   +inf  -449.801177    3      1      
iter:   2  14:45:55  -3.40  -3.16  -449.766447    4      1      
iter:   3  14:49:36  -3.93  -3.30  -449.774565    3      1      
iter:   4  14:53:15  -4.27  -3.62  -449.770325    3      1      
iter:   5  14:56:51  -4.02  -3.75  -449.769451    3      1      
iter:   6  15:00:26  -4.38  -3.96  -449.770010    2      1      
iter:   7  15:04:01  -4.78  -4.01  -449.768038    3      1      
iter:   8  15:07:36  -5.24  -4.27  -449.768571    2      1      
iter:   9  15:11:12  -5.62  -4.49  -449.768641    2      1      
iter:  10  15:14:47  -6.07  -4.58  -449.768796    2      1      
iter:  11  15:18:21  -6.47  -4.67  -449.768637    2      1      
iter:  12  15:21:56  -6.60  -4.82  -449.768753    2      1      
iter:  13  15:25:12  -7.13  -5.07  -449.768787    1      1      
iter:  14  15:28:19  -7.47  -5.18  -449.768840    2      1      

Converged after 14 iterations.

Dipole moment: (-61.451692, -42.616645, -0.209215) |e|*Ang

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

Kinetic:       +763.224664
Potential:     -726.062900
External:        +0.000000
XC:            -505.816016
Entropy (-ST):   -0.269241
Local:          +19.020032
--------------------------
Free energy:   -449.903461
Extrapolated:  -449.768840

Fermi level: -6.63469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.95899    0.21387
  0   316     -6.93523    0.21174
  0   317     -6.69131    0.14176
  0   318     -6.59373    0.08867

  1   315     -6.95879    0.42771
  1   316     -6.95366    0.42687
  1   317     -6.60966    0.19456
  1   318     -6.29532    0.01444



Forces in eV/Ang:
  0 O    -0.00003    0.00215    1.43144
  1 Sn    0.00001    0.00474   -2.47427
  2 Sn    0.00001    0.01014    1.39824
  3 O    -2.38390   -0.00071   -0.69748
  4 O     2.38391   -0.00070   -0.69745
  5 O     0.00002   -0.00774    0.06029
  6 O     0.00000   -0.00289    0.39651
  7 Sn   -0.00011   -0.00944    0.64023
  8 Sn    0.00087    0.00487    0.29196
  9 O    -0.92513    0.06528    0.06065
 10 O     0.92527    0.06575    0.06079
 11 O    -0.00061   -0.01284   -0.23037
 12 O    -0.00008   -0.00068    0.08375
 13 Sn   -0.00981    0.05389   -0.06702
 14 Sn   -0.00431    0.00743   -0.98331
 15 O    -0.15174    0.16098    0.11419
 16 O     0.14168    0.15682    0.11320
 17 O     0.00916   -0.00833   -0.27074
 18 O    -0.04219   -0.00062    1.88345
 19 Sn    0.55130   -0.75401    0.75165
 20 Ir   -0.01332    0.02273    0.32470
 21 O     0.50048    0.32133    0.21794
 22 O    -0.18694   -0.05414   -0.18504
 23 O    -1.67370   -0.00079   -2.99300
 24 O    -0.00001    0.00033    1.39491
 25 Sn    0.00001   -0.01625   -2.43648
 26 Sn   -0.00001   -0.00127    1.35450
 27 O    -2.40618   -0.02196   -0.71481
 28 O     2.40619   -0.02196   -0.71478
 29 O    -0.00001    0.00053    0.02033
 30 O     0.00007    0.00180    0.44367
 31 Sn   -0.00008   -0.00715    0.64810
 32 Sn   -0.00002   -0.08062    0.00654
 33 O    -0.98445   -0.07556    0.06063
 34 O     0.98458   -0.07601    0.06074
 35 O    -0.00039   -0.08525   -0.39828
 36 O    -0.00095   -0.05609    0.10583
 37 Sn   -0.01059   -0.02747   -0.05861
 38 Sn    0.00394    0.14055   -0.11491
 39 O    -0.14918   -0.16150    0.10780
 40 O     0.13812   -0.15775    0.10732
 41 O     0.01072   -0.00949    0.05623
 42 O    -0.00117   -0.14928    0.03488
 43 Sn    0.54167    0.80068    0.67177
 44 Sn   -0.08989    0.12089    0.02207
 45 O     0.50863   -0.34025    0.21859
 46 O    -0.21606    0.03790   -0.16604
 47 O    -0.04131   -0.26405   -0.03852
 48 O    -0.00001   -0.00242    1.43441
 49 Sn    0.00000    0.01147   -2.44015
 50 Sn   -0.00001   -0.00869    1.39362
 51 O    -2.40568    0.02275   -0.71393
 52 O     2.40568    0.02275   -0.71394
 53 O    -0.00001    0.00613    0.07105
 54 O     0.00007    0.00132    0.39352
 55 Sn   -0.00007    0.01837    0.67755
 56 Sn   -0.00001    0.05917    0.04216
 57 O    -0.98747   -0.01215    0.08874
 58 O     0.98708   -0.01215    0.08865
 59 O    -0.00037    0.05180   -0.30890
 60 O    -0.00097    0.03938    0.09985
 61 Sn    0.00183    0.00190   -0.08180
 62 Sn    0.00370   -0.15269   -0.10312
 63 O    -0.00442    0.00251    0.02416
 64 O     0.00733    0.00250    0.02407
 65 O     0.01071    0.01114    0.05492
 66 O    -0.00048    0.15117    0.01195
 67 Sn   -0.00133    0.00764   -0.07441
 68 Sn   -0.08760   -0.10209    0.02696
 69 O    -0.00864   -0.00575   -0.02726
 70 O    -0.01210   -0.00557   -0.01907
 71 O    -0.04211    0.22845   -0.03559
 72 N    -0.24860    0.00526   -0.36519
 73 N     0.46598   -0.01364    0.26560

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.515131    1.598856   24.395659    ( 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      3.090489    1.605730   24.278274    ( 0.0000,  0.0000,  0.0000)
  73 N      2.257118    1.597947   25.059622    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:05:04  -2.85   +inf  -449.806964    3      1      
iter:   2  16:08:39  -3.64  -3.20  -449.776272    4      1      
iter:   3  16:12:16  -4.22  -3.33  -449.783480    3      1      
iter:   4  16:15:51  -4.59  -3.70  -449.780065    3      1      
iter:   5  16:19:26  -4.18  -3.78  -449.781192    3      1      
iter:   6  16:23:02  -4.59  -3.89  -449.780203    3      1      
iter:   7  16:26:37  -4.93  -4.09  -449.778416    3      1      
iter:   8  16:30:12  -5.64  -4.29  -449.778905    2      1      
iter:   9  16:33:48  -5.91  -4.46  -449.778960    2      1      
iter:  10  16:37:23  -6.21  -4.59  -449.779215    2      1      
iter:  11  16:40:48  -6.56  -4.72  -449.779094    2      1      
iter:  12  16:43:55  -6.73  -4.88  -449.779152    2      1      
iter:  13  16:47:03  -7.05  -5.10  -449.779242    2      1      
iter:  14  16:50:37  -7.50  -5.17  -449.779241    2      1      

Converged after 14 iterations.

Dipole moment: (-61.475304, -42.623092, -0.202912) |e|*Ang

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

Kinetic:       +763.800463
Potential:     -726.482394
External:        +0.000000
XC:            -505.979985
Entropy (-ST):   -0.266274
Local:          +19.015812
--------------------------
Free energy:   -449.912378
Extrapolated:  -449.779241

Fermi level: -6.62905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.95378    0.21391
  0   316     -6.93919    0.21266
  0   317     -6.68926    0.14358
  0   318     -6.58610    0.08761

  1   315     -6.95740    0.42838
  1   316     -6.95357    0.42778
  1   317     -6.60309    0.19353
  1   318     -6.29031    0.01453



Forces in eV/Ang:
  0 O    -0.00003    0.00216    1.43168
  1 Sn    0.00001    0.00475   -2.47508
  2 Sn    0.00001    0.01014    1.39737
  3 O    -2.38385   -0.00071   -0.69732
  4 O     2.38386   -0.00070   -0.69729
  5 O     0.00002   -0.00774    0.06100
  6 O     0.00001   -0.00289    0.39751
  7 Sn   -0.00010   -0.00944    0.63857
  8 Sn    0.00089    0.00488    0.29081
  9 O    -0.92490    0.06501    0.06116
 10 O     0.92505    0.06549    0.06130
 11 O    -0.00067   -0.01283   -0.22883
 12 O    -0.00012   -0.00055    0.08243
 13 Sn   -0.01049    0.05575   -0.06963
 14 Sn   -0.00391    0.00734   -0.99057
 15 O    -0.15303    0.16076    0.11519
 16 O     0.14270    0.15684    0.11457
 17 O     0.01384   -0.01001   -0.28083
 18 O    -0.04238   -0.00083    1.88981
 19 Sn    0.54781   -0.77297    0.72277
 20 Ir   -0.02716    0.03034    0.27868
 21 O     0.50280    0.32300    0.22370
 22 O    -0.19398   -0.07170   -0.19556
 23 O    -1.65620   -0.01287   -2.96763
 24 O    -0.00001    0.00033    1.39517
 25 Sn    0.00001   -0.01627   -2.43726
 26 Sn   -0.00001   -0.00127    1.35362
 27 O    -2.40613   -0.02195   -0.71465
 28 O     2.40614   -0.02195   -0.71462
 29 O    -0.00001    0.00056    0.02105
 30 O     0.00007    0.00187    0.44469
 31 Sn   -0.00008   -0.00716    0.64642
 32 Sn   -0.00002   -0.08082    0.00434
 33 O    -0.98421   -0.07528    0.06114
 34 O     0.98435   -0.07575    0.06124
 35 O    -0.00043   -0.08516   -0.39671
 36 O    -0.00093   -0.05589    0.10761
 37 Sn   -0.01110   -0.02916   -0.06131
 38 Sn    0.00424    0.14048   -0.11879
 39 O    -0.15024   -0.16138    0.10880
 40 O     0.13910   -0.15783    0.10864
 41 O     0.01101   -0.00866    0.05874
 42 O    -0.00152   -0.14887    0.03792
 43 Sn    0.53817    0.81896    0.64618
 44 Sn   -0.09201    0.11766    0.01900
 45 O     0.51167   -0.34066    0.22345
 46 O    -0.22241    0.05505   -0.17848
 47 O    -0.04104   -0.26819   -0.03543
 48 O    -0.00001   -0.00243    1.43466
 49 Sn    0.00000    0.01147   -2.44097
 50 Sn   -0.00001   -0.00868    1.39274
 51 O    -2.40562    0.02275   -0.71377
 52 O     2.40563    0.02275   -0.71378
 53 O    -0.00001    0.00609    0.07177
 54 O     0.00007    0.00125    0.39453
 55 Sn   -0.00008    0.01838    0.67585
 56 Sn   -0.00001    0.05938    0.03998
 57 O    -0.98749   -0.01215    0.08939
 58 O     0.98709   -0.01215    0.08929
 59 O    -0.00042    0.05167   -0.30738
 60 O    -0.00094    0.03916    0.10162
 61 Sn    0.00186    0.00189   -0.08410
 62 Sn    0.00404   -0.15253   -0.10715
 63 O    -0.00487    0.00253    0.02520
 64 O     0.00786    0.00253    0.02507
 65 O     0.01106    0.01026    0.05763
 66 O    -0.00094    0.15085    0.01540
 67 Sn   -0.00119    0.00711   -0.08016
 68 Sn   -0.09038   -0.09933    0.02391
 69 O    -0.00755   -0.00555   -0.02589
 70 O    -0.01263   -0.00548   -0.01789
 71 O    -0.04180    0.23451   -0.03190
 72 N    -0.07256   -0.00222   -0.42816
 73 N     0.36992   -0.03794    0.46366

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.513748    1.599548   24.400043    ( 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      3.085494    1.606679   24.267133    ( 0.0000,  0.0000,  0.0000)
  73 N      2.260254    1.596441   25.053751    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:27:36  -3.33   +inf  -449.795653    3      1      
iter:   2  17:31:13  -3.95  -3.25  -449.769543    4      1      
iter:   3  17:34:48  -4.48  -3.37  -449.774631    3      1      
iter:   4  17:37:56  -4.54  -3.79  -449.772109    2      1      
iter:   5  17:41:04  -4.48  -3.86  -449.774161    3      1      
iter:   6  17:44:12  -4.99  -4.06  -449.772293    3      1      
iter:   7  17:47:24  -5.43  -4.32  -449.772055    2      1      
iter:   8  17:51:08  -5.79  -4.34  -449.772537    2      1      
iter:   9  17:54:51  -5.99  -4.62  -449.772588    2      1      
iter:  10  17:58:36  -6.38  -4.73  -449.772754    2      1      
iter:  11  18:02:20  -6.79  -4.88  -449.772697    2      1      
iter:  12  18:06:04  -7.06  -4.99  -449.772731    2      1      
iter:  13  18:09:46  -7.30  -5.11  -449.772684    2      1      
iter:  14  18:13:26  -7.41  -5.34  -449.772727    2      1      

Converged after 14 iterations.

Dipole moment: (-61.492778, -42.628400, -0.199726) |e|*Ang

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

Kinetic:       +764.446715
Potential:     -726.992591
External:        +0.000000
XC:            -506.110818
Entropy (-ST):   -0.263651
Local:          +19.015793
--------------------------
Free energy:   -449.904552
Extrapolated:  -449.772727

Fermi level: -6.62635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.95103    0.21390
  0   316     -6.94596    0.21349
  0   317     -6.68779    0.14421
  0   318     -6.58205    0.08690

  1   315     -6.96419    0.42979
  1   316     -6.95081    0.42777
  1   317     -6.59881    0.19182
  1   318     -6.28800    0.01459



Forces in eV/Ang:
  0 O    -0.00003    0.00216    1.43135
  1 Sn    0.00001    0.00477   -2.47569
  2 Sn    0.00001    0.01013    1.39681
  3 O    -2.38358   -0.00072   -0.69692
  4 O     2.38359   -0.00071   -0.69689
  5 O     0.00003   -0.00774    0.06172
  6 O     0.00001   -0.00289    0.39813
  7 Sn   -0.00010   -0.00940    0.63795
  8 Sn    0.00087    0.00490    0.29116
  9 O    -0.92470    0.06483    0.06140
 10 O     0.92484    0.06530    0.06153
 11 O    -0.00068   -0.01281   -0.22809
 12 O    -0.00016   -0.00040    0.08074
 13 Sn   -0.01078    0.05979   -0.06871
 14 Sn   -0.00370    0.00722   -0.99576
 15 O    -0.15414    0.16065    0.11542
 16 O     0.14393    0.15691    0.11503
 17 O     0.01732   -0.01177   -0.29113
 18 O    -0.04207   -0.00107    1.89426
 19 Sn    0.54220   -0.78533    0.71611
 20 Ir   -0.01666    0.03902    0.19498
 21 O     0.50507    0.31752    0.22390
 22 O    -0.20257   -0.08347   -0.20348
 23 O    -1.63985   -0.00947   -2.96996
 24 O    -0.00001    0.00033    1.39484
 25 Sn    0.00001   -0.01628   -2.43787
 26 Sn   -0.00001   -0.00128    1.35304
 27 O    -2.40586   -0.02194   -0.71424
 28 O     2.40587   -0.02195   -0.71421
 29 O    -0.00001    0.00060    0.02178
 30 O     0.00007    0.00192    0.44534
 31 Sn   -0.00008   -0.00721    0.64579
 32 Sn   -0.00002   -0.08106    0.00361
 33 O    -0.98399   -0.07510    0.06138
 34 O     0.98413   -0.07555    0.06148
 35 O    -0.00043   -0.08510   -0.39597
 36 O    -0.00091   -0.05582    0.10835
 37 Sn   -0.01117   -0.03302   -0.06046
 38 Sn    0.00427    0.14035   -0.12043
 39 O    -0.15109   -0.16140    0.10906
 40 O     0.14032   -0.15795    0.10905
 41 O     0.01092   -0.00803    0.05959
 42 O    -0.00150   -0.14935    0.03902
 43 Sn    0.53238    0.83134    0.64126
 44 Sn   -0.09132    0.11596    0.01736
 45 O     0.51506   -0.33367    0.22288
 46 O    -0.23017    0.06663   -0.18880
 47 O    -0.04099   -0.26816   -0.03385
 48 O    -0.00001   -0.00243    1.43433
 49 Sn    0.00000    0.01148   -2.44161
 50 Sn   -0.00001   -0.00867    1.39216
 51 O    -2.40535    0.02274   -0.71336
 52 O     2.40535    0.02274   -0.71337
 53 O    -0.00001    0.00606    0.07251
 54 O     0.00007    0.00120    0.39518
 55 Sn   -0.00007    0.01839    0.67512
 56 Sn   -0.00001    0.05961    0.03926
 57 O    -0.98743   -0.01215    0.08970
 58 O     0.98703   -0.01215    0.08961
 59 O    -0.00043    0.05159   -0.30669
 60 O    -0.00093    0.03907    0.10235
 61 Sn    0.00182    0.00186   -0.08506
 62 Sn    0.00412   -0.15233   -0.10894
 63 O    -0.00507    0.00255    0.02550
 64 O     0.00804    0.00255    0.02537
 65 O     0.01104    0.00958    0.05871
 66 O    -0.00106    0.15141    0.01685
 67 Sn   -0.00149    0.00662   -0.08144
 68 Sn   -0.09045   -0.09822    0.02226
 69 O    -0.00749   -0.00535   -0.02487
 70 O    -0.01240   -0.00539   -0.01702
 71 O    -0.04175    0.23596   -0.02985
 72 N     0.09259   -0.00924   -0.48024
 73 N     0.17486   -0.01512    0.61786

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.511609    1.600034   24.405460    ( 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      3.082102    1.607132   24.256993    ( 0.0000,  0.0000,  0.0000)
  73 N      2.262432    1.595394   25.051254    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:53:01  -3.49   +inf  -449.766754    3      1      
iter:   2  18:56:46  -4.27  -3.83  -449.763100    3      1      
iter:   3  19:00:31  -4.73  -3.90  -449.764962    3      1      
iter:   4  19:04:16  -4.95  -4.11  -449.764652    3      1      
iter:   5  19:08:02  -4.93  -4.20  -449.764891    2      1      
iter:   6  19:11:47  -5.26  -4.32  -449.764309    2      1      
iter:   7  19:15:32  -5.64  -4.57  -449.764110    2      1      
iter:   8  19:19:08  -6.16  -4.60  -449.764630    2      1      
iter:   9  19:22:43  -6.44  -4.80  -449.764337    2      1      
iter:  10  19:26:18  -6.91  -4.94  -449.764506    2      1      
iter:  11  19:29:53  -7.11  -5.01  -449.764399    2      1      
iter:  12  19:33:28  -7.28  -5.25  -449.764405    2      1      
iter:  13  19:37:01  -7.69  -5.37  -449.764422    2      1      

Converged after 13 iterations.

Dipole moment: (-61.520811, -42.631108, -0.199219) |e|*Ang

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

Kinetic:       +764.505449
Potential:     -727.032903
External:        +0.000000
XC:            -506.121252
Entropy (-ST):   -0.261050
Local:          +19.014809
--------------------------
Free energy:   -449.894947
Extrapolated:  -449.764422

Fermi level: -6.62579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.95095    0.21394
  0   316     -6.95050    0.21390
  0   317     -6.68822    0.14471
  0   318     -6.58012    0.08617

  1   315     -6.96930    0.43057
  1   316     -6.95028    0.42777
  1   317     -6.59661    0.19003
  1   318     -6.28782    0.01464



Forces in eV/Ang:
  0 O    -0.00003    0.00216    1.43167
  1 Sn    0.00001    0.00478   -2.47610
  2 Sn    0.00001    0.01013    1.39627
  3 O    -2.38363   -0.00072   -0.69641
  4 O     2.38363   -0.00071   -0.69638
  5 O     0.00003   -0.00774    0.06248
  6 O     0.00001   -0.00289    0.39884
  7 Sn   -0.00010   -0.00940    0.63709
  8 Sn    0.00087    0.00490    0.29117
  9 O    -0.92453    0.06463    0.06168
 10 O     0.92468    0.06509    0.06180
 11 O    -0.00068   -0.01281   -0.22734
 12 O    -0.00019   -0.00032    0.07914
 13 Sn   -0.01104    0.06397   -0.06825
 14 Sn   -0.00351    0.00718   -1.00224
 15 O    -0.15547    0.16086    0.11589
 16 O     0.14537    0.15724    0.11567
 17 O     0.02056   -0.01274   -0.30184
 18 O    -0.04183   -0.00125    1.90417
 19 Sn    0.53750   -0.80017    0.70698
 20 Ir   -0.01453    0.04390    0.13418
 21 O     0.50944    0.31282    0.22167
 22 O    -0.21329   -0.09404   -0.21244
 23 O    -1.61254   -0.00058   -2.96603
 24 O    -0.00002    0.00032    1.39517
 25 Sn    0.00001   -0.01629   -2.43828
 26 Sn   -0.00001   -0.00128    1.35249
 27 O    -2.40590   -0.02194   -0.71373
 28 O     2.40591   -0.02195   -0.71370
 29 O    -0.00001    0.00063    0.02258
 30 O     0.00007    0.00198    0.44610
 31 Sn   -0.00008   -0.00722    0.64493
 32 Sn   -0.00003   -0.08123    0.00245
 33 O    -0.98383   -0.07489    0.06165
 34 O     0.98397   -0.07534    0.06175
 35 O    -0.00043   -0.08507   -0.39521
 36 O    -0.00090   -0.05575    0.10922
 37 Sn   -0.01126   -0.03712   -0.06000
 38 Sn    0.00431    0.14045   -0.12212
 39 O    -0.15227   -0.16167    0.10954
 40 O     0.14177   -0.15830    0.10966
 41 O     0.01087   -0.00734    0.06091
 42 O    -0.00157   -0.14985    0.04058
 43 Sn    0.52755    0.84621    0.63347
 44 Sn   -0.09109    0.11498    0.01505
 45 O     0.52006   -0.32796    0.22029
 46 O    -0.24009    0.07691   -0.19907
 47 O    -0.04104   -0.26933   -0.03414
 48 O    -0.00002   -0.00243    1.43465
 49 Sn    0.00000    0.01148   -2.44204
 50 Sn   -0.00001   -0.00867    1.39162
 51 O    -2.40539    0.02275   -0.71284
 52 O     2.40539    0.02275   -0.71285
 53 O    -0.00001    0.00603    0.07331
 54 O     0.00007    0.00115    0.39593
 55 Sn   -0.00007    0.01840    0.67428
 56 Sn   -0.00002    0.05978    0.03809
 57 O    -0.98745   -0.01216    0.09010
 58 O     0.98706   -0.01216    0.09001
 59 O    -0.00043    0.05156   -0.30596
 60 O    -0.00092    0.03899    0.10322
 61 Sn    0.00181    0.00184   -0.08584
 62 Sn    0.00420   -0.15240   -0.11072
 63 O    -0.00521    0.00256    0.02591
 64 O     0.00814    0.00256    0.02579
 65 O     0.01103    0.00886    0.06016
 66 O    -0.00123    0.15195    0.01863
 67 Sn   -0.00166    0.00627   -0.08423
 68 Sn   -0.09072   -0.09765    0.01995
 69 O    -0.00765   -0.00522   -0.02462
 70 O    -0.01195   -0.00534   -0.01692
 71 O    -0.04182    0.23822   -0.02980
 72 N    -0.02670   -0.01051   -0.29682
 73 N     0.25163   -0.00114    0.50897

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.509396    1.600259   24.412646    ( 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      3.080030    1.607067   24.251689    ( 0.0000,  0.0000,  0.0000)
  73 N      2.269047    1.595070   25.054889    ( 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  20:22:56  -3.46   +inf  -449.751101    3      1      
iter:   2  20:26:41  -4.17  -3.79  -449.754080    3      1      
iter:   3  20:30:26  -4.56  -3.98  -449.751504    3      1      
iter:   4  20:34:10  -4.80  -4.03  -449.752775    3      1      
iter:   5  20:37:56  -4.88  -4.24  -449.752353    3      1      
iter:   6  20:41:42  -5.32  -4.48  -449.752565    2      1      
iter:   7  20:45:26  -5.65  -4.54  -449.752266    2      1      
iter:   8  20:49:09  -6.12  -4.73  -449.752272    2      1      
iter:   9  20:52:43  -6.36  -4.80  -449.752374    2      1      
iter:  10  20:56:19  -6.67  -5.08  -449.752392    2      1      
iter:  11  20:59:54  -7.16  -5.16  -449.752340    2      1      
iter:  12  21:03:29  -7.38  -5.27  -449.752389    2      1      
iter:  13  21:07:04  -7.57  -5.32  -449.752316    2      1      

Converged after 13 iterations.

Dipole moment: (-61.551458, -42.632557, -0.199410) |e|*Ang

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

Kinetic:       +764.493049
Potential:     -727.028429
External:        +0.000000
XC:            -506.103093
Entropy (-ST):   -0.259789
Local:          +19.016053
--------------------------
Free energy:   -449.882210
Extrapolated:  -449.752316

Fermi level: -6.62591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.95101    0.21393
  0   316     -6.95056    0.21390
  0   317     -6.68860    0.14484
  0   318     -6.57978    0.08593

  1   315     -6.96937    0.43056
  1   316     -6.95032    0.42776
  1   317     -6.59584    0.18906
  1   318     -6.28830    0.01469



Forces in eV/Ang:
  0 O    -0.00003    0.00218    1.43157
  1 Sn    0.00001    0.00478   -2.47666
  2 Sn    0.00001    0.01013    1.39588
  3 O    -2.38338   -0.00072   -0.69600
  4 O     2.38339   -0.00072   -0.69597
  5 O     0.00003   -0.00774    0.06317
  6 O     0.00000   -0.00289    0.39955
  7 Sn   -0.00008   -0.00939    0.63647
  8 Sn    0.00084    0.00490    0.29071
  9 O    -0.92444    0.06463    0.06200
 10 O     0.92458    0.06508    0.06212
 11 O    -0.00067   -0.01281   -0.22661
 12 O    -0.00029   -0.00033    0.07932
 13 Sn   -0.01088    0.06542   -0.06740
 14 Sn   -0.00355    0.00719   -1.00572
 15 O    -0.15569    0.16131    0.11628
 16 O     0.14607    0.15759    0.11603
 17 O     0.02383   -0.01273   -0.30323
 18 O    -0.04147   -0.00136    1.90856
 19 Sn    0.53144   -0.80981    0.70709
 20 Ir   -0.01968    0.04430    0.11431
 21 O     0.51107    0.30867    0.21903
 22 O    -0.22030   -0.09871   -0.21808
 23 O    -1.60863    0.01694   -2.96407
 24 O    -0.00002    0.00033    1.39506
 25 Sn    0.00001   -0.01629   -2.43885
 26 Sn   -0.00001   -0.00128    1.35209
 27 O    -2.40566   -0.02193   -0.71332
 28 O     2.40567   -0.02194   -0.71329
 29 O    -0.00001    0.00064    0.02327
 30 O     0.00007    0.00198    0.44681
 31 Sn   -0.00007   -0.00723    0.64431
 32 Sn   -0.00004   -0.08129    0.00177
 33 O    -0.98374   -0.07489    0.06197
 34 O     0.98387   -0.07533    0.06207
 35 O    -0.00042   -0.08512   -0.39452
 36 O    -0.00090   -0.05586    0.10976
 37 Sn   -0.01108   -0.03857   -0.05910
 38 Sn    0.00422    0.14071   -0.12259
 39 O    -0.15248   -0.16214    0.10993
 40 O     0.14250   -0.15865    0.11001
 41 O     0.01070   -0.00743    0.06114
 42 O    -0.00155   -0.15066    0.04065
 43 Sn    0.52164    0.85596    0.63398
 44 Sn   -0.09023    0.11472    0.01443
 45 O     0.52178   -0.32374    0.21765
 46 O    -0.24644    0.08133   -0.20484
 47 O    -0.04105   -0.26848   -0.03428
 48 O    -0.00002   -0.00245    1.43455
 49 Sn    0.00000    0.01147   -2.44262
 50 Sn   -0.00001   -0.00867    1.39122
 51 O    -2.40515    0.02275   -0.71244
 52 O     2.40515    0.02275   -0.71244
 53 O    -0.00001    0.00603    0.07401
 54 O     0.00007    0.00114    0.39664
 55 Sn   -0.00006    0.01840    0.67367
 56 Sn   -0.00003    0.05985    0.03741
 57 O    -0.98737   -0.01216    0.09043
 58 O     0.98698   -0.01216    0.09033
 59 O    -0.00042    0.05160   -0.30527
 60 O    -0.00092    0.03910    0.10377
 61 Sn    0.00177    0.00183   -0.08636
 62 Sn    0.00412   -0.15268   -0.11123
 63 O    -0.00515    0.00257    0.02601
 64 O     0.00804    0.00257    0.02589
 65 O     0.01086    0.00901    0.06044
 66 O    -0.00123    0.15280    0.01883
 67 Sn   -0.00194    0.00612   -0.08395
 68 Sn   -0.08994   -0.09755    0.01936
 69 O    -0.00786   -0.00516   -0.02442
 70 O    -0.01159   -0.00528   -0.01682
 71 O    -0.04182    0.23795   -0.02981
 72 N    -0.02469    0.00057   -0.23081
 73 N     0.27916   -0.00278    0.45564

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.507706    1.600157   24.415708    ( 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      3.079798    1.606693   24.253405    ( 0.0000,  0.0000,  0.0000)
  73 N      2.270919    1.595431   25.060215    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:48:34  -4.02   +inf  -449.744577    3      1      
iter:   2  21:52:19  -4.45  -3.41  -449.758287    3      1      
iter:   3  21:56:06  -5.01  -3.54  -449.749277    3      1      
iter:   4  21:59:52  -5.09  -4.05  -449.748443    3      1      
iter:   5  22:03:38  -5.50  -4.35  -449.748967    3      1      
iter:   6  22:07:24  -5.45  -4.32  -449.747612    3      1      
iter:   7  22:11:10  -5.78  -4.44  -449.748941    3      1      
iter:   8  22:14:55  -6.38  -4.54  -449.748415    2      1      
iter:   9  22:18:41  -6.83  -4.78  -449.748386    2      1      
iter:  10  22:22:23  -6.87  -4.90  -449.748260    2      1      
iter:  11  22:25:59  -7.28  -5.20  -449.748235    2      1      
iter:  12  22:29:37  -7.66  -5.26  -449.748235    2      1      

Converged after 12 iterations.

Dipole moment: (-61.575667, -42.631565, -0.200454) |e|*Ang

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

Kinetic:       +764.148096
Potential:     -726.755521
External:        +0.000000
XC:            -506.027355
Entropy (-ST):   -0.260019
Local:          +19.016553
--------------------------
Free energy:   -449.878245
Extrapolated:  -449.748235

Fermi level: -6.62679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.95197    0.21394
  0   316     -6.95152    0.21391
  0   317     -6.68917    0.14469
  0   318     -6.58085    0.08603

  1   315     -6.97033    0.43057
  1   316     -6.95129    0.42778
  1   317     -6.59679    0.18914
  1   318     -6.28916    0.01469



Forces in eV/Ang:
  0 O    -0.00003    0.00219    1.43211
  1 Sn    0.00001    0.00477   -2.47700
  2 Sn    0.00001    0.01014    1.39545
  3 O    -2.38345   -0.00072   -0.69643
  4 O     2.38345   -0.00072   -0.69641
  5 O     0.00003   -0.00774    0.06295
  6 O     0.00000   -0.00289    0.39956
  7 Sn   -0.00008   -0.00940    0.63614
  8 Sn    0.00082    0.00489    0.29004
  9 O    -0.92455    0.06473    0.06190
 10 O     0.92468    0.06517    0.06202
 11 O    -0.00066   -0.01282   -0.22658
 12 O    -0.00032   -0.00039    0.08028
 13 Sn   -0.01064    0.06405   -0.06746
 14 Sn   -0.00357    0.00723   -1.00598
 15 O    -0.15534    0.16167    0.11624
 16 O     0.14597    0.15782    0.11591
 17 O     0.02439   -0.01209   -0.29687
 18 O    -0.04114   -0.00134    1.91152
 19 Sn    0.53075   -0.80700    0.71282
 20 Ir   -0.03623    0.04139    0.15358
 21 O     0.51115    0.30858    0.21766
 22 O    -0.22264   -0.09598   -0.21720
 23 O    -1.59015    0.01979   -2.96573
 24 O    -0.00002    0.00033    1.39561
 25 Sn    0.00001   -0.01628   -2.43920
 26 Sn   -0.00001   -0.00128    1.35166
 27 O    -2.40572   -0.02194   -0.71376
 28 O     2.40573   -0.02194   -0.71373
 29 O    -0.00000    0.00063    0.02304
 30 O     0.00007    0.00196    0.44680
 31 Sn   -0.00007   -0.00721    0.64398
 32 Sn   -0.00004   -0.08120    0.00157
 33 O    -0.98385   -0.07499    0.06187
 34 O     0.98398   -0.07543    0.06197
 35 O    -0.00041   -0.08519   -0.39450
 36 O    -0.00091   -0.05598    0.10965
 37 Sn   -0.01092   -0.03725   -0.05913
 38 Sn    0.00416    0.14110   -0.12214
 39 O    -0.15222   -0.16246    0.10989
 40 O     0.14242   -0.15887    0.10991
 41 O     0.01063   -0.00777    0.06087
 42 O    -0.00152   -0.15077    0.04006
 43 Sn    0.52111    0.85324    0.63937
 44 Sn   -0.09005    0.11506    0.01463
 45 O     0.52140   -0.32415    0.21671
 46 O    -0.24851    0.07847   -0.20307
 47 O    -0.04084   -0.26839   -0.03527
 48 O    -0.00002   -0.00246    1.43510
 49 Sn    0.00000    0.01147   -2.44294
 50 Sn   -0.00001   -0.00868    1.39079
 51 O    -2.40521    0.02275   -0.71287
 52 O     2.40522    0.02275   -0.71288
 53 O    -0.00001    0.00604    0.07379
 54 O     0.00007    0.00115    0.39663
 55 Sn   -0.00005    0.01840    0.67341
 56 Sn   -0.00003    0.05976    0.03721
 57 O    -0.98739   -0.01215    0.09030
 58 O     0.98701   -0.01215    0.09020
 59 O    -0.00041    0.05168   -0.30522
 60 O    -0.00092    0.03923    0.10368
 61 Sn    0.00177    0.00182   -0.08636
 62 Sn    0.00405   -0.15311   -0.11074
 63 O    -0.00505    0.00257    0.02586
 64 O     0.00791    0.00257    0.02574
 65 O     0.01076    0.00938    0.06011
 66 O    -0.00115    0.15290    0.01818
 67 Sn   -0.00183    0.00619   -0.08393
 68 Sn   -0.08951   -0.09787    0.01945
 69 O    -0.00783   -0.00520   -0.02507
 70 O    -0.01165   -0.00527   -0.01743
 71 O    -0.04157    0.23764   -0.03089
 72 N    -0.12920   -0.00035   -0.14527
 73 N     0.35593   -0.00322    0.31320

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.497554    1.600043   24.428367    ( 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      3.068099    1.605219   24.261876    ( 0.0000,  0.0000,  0.0000)
  73 N      2.266616    1.597288   25.078292    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:49:09  -2.79   +inf  -449.767824    3      1      
iter:   2  22:52:46  -3.25  -2.82  -449.800245    3      1      
iter:   3  22:56:25  -3.98  -2.93  -449.743413    4      1      
iter:   4  23:00:02  -4.12  -3.36  -449.734599    3      1      
iter:   5  23:03:41  -4.21  -3.57  -449.731034    3      1      
iter:   6  23:07:09  -4.32  -3.86  -449.728548    3      1      
iter:   7  23:10:16  -5.04  -4.00  -449.728133    3      1      
iter:   8  23:13:24  -5.11  -4.02  -449.730313    3      1      
iter:   9  23:16:32  -5.62  -4.17  -449.729484    2      1      
iter:  10  23:19:39  -5.83  -4.26  -449.729250    3      1      
iter:  11  23:22:46  -5.98  -4.53  -449.729044    2      1      
iter:  12  23:25:54  -6.47  -4.64  -449.729278    2      1      
iter:  13  23:29:01  -6.67  -4.77  -449.729117    1      1      
iter:  14  23:32:09  -7.19  -5.01  -449.729129    2      1      
iter:  15  23:35:17  -7.32  -5.09  -449.729089    2      1      
iter:  16  23:38:24  -7.86  -5.22  -449.729106    2      1      

Converged after 16 iterations.

Dipole moment: (-61.725099, -42.632932, -0.199310) |e|*Ang

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

Kinetic:       +763.179474
Potential:     -725.975398
External:        +0.000000
XC:            -505.818708
Entropy (-ST):   -0.260454
Local:          +19.015752
--------------------------
Free energy:   -449.859334
Extrapolated:  -449.729106

Fermi level: -6.62542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.95105    0.21398
  0   316     -6.95059    0.21394
  0   317     -6.68948    0.14553
  0   318     -6.58024    0.08643

  1   315     -6.96942    0.43064
  1   316     -6.95036    0.42784
  1   317     -6.59638    0.19018
  1   318     -6.28889    0.01484



Forces in eV/Ang:
  0 O    -0.00003    0.00220    1.43293
  1 Sn    0.00001    0.00475   -2.47902
  2 Sn    0.00001    0.01014    1.39422
  3 O    -2.38386   -0.00071   -0.69572
  4 O     2.38386   -0.00071   -0.69569
  5 O     0.00003   -0.00774    0.06519
  6 O    -0.00000   -0.00289    0.40189
  7 Sn   -0.00006   -0.00959    0.63403
  8 Sn    0.00073    0.00488    0.28475
  9 O    -0.92471    0.06521    0.06340
 10 O     0.92484    0.06561    0.06351
 11 O    -0.00064   -0.01285   -0.22449
 12 O    -0.00057   -0.00062    0.08722
 13 Sn   -0.00957    0.05656   -0.07004
 14 Sn   -0.00378    0.00743   -1.01051
 15 O    -0.15393    0.16345    0.11672
 16 O     0.14579    0.15913    0.11643
 17 O     0.03280   -0.00933   -0.26596
 18 O    -0.04076   -0.00131    1.91605
 19 Sn    0.51715   -0.81908    0.71719
 20 Ir   -0.11872    0.02923    0.30609
 21 O     0.50915    0.30765    0.21957
 22 O    -0.23189   -0.09741   -0.22137
 23 O    -1.55174   -0.01133   -2.97359
 24 O    -0.00002    0.00033    1.39642
 25 Sn    0.00001   -0.01626   -2.44121
 26 Sn   -0.00001   -0.00127    1.35050
 27 O    -2.40613   -0.02195   -0.71304
 28 O     2.40614   -0.02196   -0.71302
 29 O    -0.00000    0.00055    0.02525
 30 O     0.00006    0.00184    0.44904
 31 Sn   -0.00004   -0.00699    0.64189
 32 Sn   -0.00007   -0.08071   -0.00130
 33 O    -0.98402   -0.07549    0.06338
 34 O     0.98414   -0.07588    0.06346
 35 O    -0.00039   -0.08553   -0.39268
 36 O    -0.00091   -0.05660    0.11082
 37 Sn   -0.01008   -0.03004   -0.06142
 38 Sn    0.00395    0.14284   -0.12246
 39 O    -0.15116   -0.16416    0.11032
 40 O     0.14232   -0.16017    0.11047
 41 O     0.01052   -0.00876    0.06023
 42 O    -0.00185   -0.15201    0.03919
 43 Sn    0.50839    0.86577    0.64288
 44 Sn   -0.08893    0.11555    0.01652
 45 O     0.51824   -0.32502    0.21927
 46 O    -0.25703    0.07930   -0.20429
 47 O    -0.04040   -0.26677   -0.03665
 48 O    -0.00002   -0.00247    1.43590
 49 Sn    0.00000    0.01148   -2.44489
 50 Sn   -0.00001   -0.00869    1.38962
 51 O    -2.40562    0.02275   -0.71217
 52 O     2.40563    0.02275   -0.71217
 53 O    -0.00000    0.00611    0.07598
 54 O     0.00006    0.00128    0.39889
 55 Sn   -0.00003    0.01837    0.67159
 56 Sn   -0.00006    0.05928    0.03430
 57 O    -0.98718   -0.01214    0.09154
 58 O     0.98682   -0.01214    0.09145
 59 O    -0.00039    0.05206   -0.30332
 60 O    -0.00092    0.03986    0.10489
 61 Sn    0.00175    0.00178   -0.08677
 62 Sn    0.00379   -0.15506   -0.11098
 63 O    -0.00470    0.00260    0.02590
 64 O     0.00749    0.00259    0.02575
 65 O     0.01056    0.01058    0.05933
 66 O    -0.00134    0.15411    0.01721
 67 Sn   -0.00230    0.00622   -0.08231
 68 Sn   -0.08752   -0.09808    0.02141
 69 O    -0.00802   -0.00531   -0.02535
 70 O    -0.01102   -0.00521   -0.01786
 71 O    -0.04099    0.23585   -0.03228
 72 N    -0.18432    0.00337   -0.03748
 73 N     0.51374   -0.01246    0.03911

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     O           
            O     Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O 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      0.488593    1.599702   24.438009    ( 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      3.055665    1.604830   24.264124    ( 0.0000,  0.0000,  0.0000)
  73 N      2.258273    1.597933   25.085648    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:42  -3.09   +inf  -449.714688    3      1      
iter:   2  00:18:15  -3.71  -3.09  -449.739342    3      1      
iter:   3  00:21:51  -4.39  -3.22  -449.716242    4      1      
iter:   4  00:25:27  -4.39  -3.68  -449.711229    3      1      
iter:   5  00:29:02  -5.10  -3.95  -449.713408    3      1      
iter:   6  00:32:39  -4.90  -4.02  -449.711137    3      1      
iter:   7  00:36:13  -5.54  -4.19  -449.711675    2      1      
iter:   8  00:39:49  -5.63  -4.27  -449.712377    2      1      
iter:   9  00:43:24  -6.09  -4.42  -449.712388    2      1      
iter:  10  00:46:59  -6.19  -4.48  -449.711775    2      1      
iter:  11  00:50:34  -6.62  -4.80  -449.711977    2      1      
iter:  12  00:54:10  -7.15  -4.92  -449.711904    2      1      
iter:  13  00:57:43  -7.29  -4.98  -449.711928    2      1      
iter:  14  01:01:14  -7.77  -5.27  -449.711919    2      1      

Converged after 14 iterations.

Dipole moment: (-61.859831, -42.636097, -0.196098) |e|*Ang

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

Kinetic:       +762.752385
Potential:     -725.618750
External:        +0.000000
XC:            -505.729985
Entropy (-ST):   -0.259546
Local:          +19.014204
--------------------------
Free energy:   -449.841692
Extrapolated:  -449.711919

Fermi level: -6.62245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.94840    0.21400
  0   316     -6.94795    0.21397
  0   317     -6.68892    0.14674
  0   318     -6.57713    0.08636

  1   315     -6.96681    0.43068
  1   316     -6.94770    0.42789
  1   317     -6.59375    0.19056
  1   318     -6.28686    0.01498



Forces in eV/Ang:
  0 O    -0.00003    0.00219    1.43363
  1 Sn    0.00001    0.00474   -2.48032
  2 Sn    0.00001    0.01014    1.39221
  3 O    -2.38386   -0.00070   -0.69524
  4 O     2.38386   -0.00070   -0.69521
  5 O     0.00003   -0.00774    0.06644
  6 O    -0.00000   -0.00288    0.40332
  7 Sn   -0.00005   -0.00971    0.63171
  8 Sn    0.00069    0.00488    0.28098
  9 O    -0.92486    0.06544    0.06411
 10 O     0.92498    0.06581    0.06421
 11 O    -0.00064   -0.01287   -0.22263
 12 O    -0.00072   -0.00070    0.09160
 13 Sn   -0.00900    0.05271   -0.07287
 14 Sn   -0.00366    0.00749   -1.01805
 15 O    -0.15368    0.16474    0.11770
 16 O     0.14628    0.16024    0.11761
 17 O     0.04040   -0.00855   -0.24751
 18 O    -0.03970   -0.00127    1.92579
 19 Sn    0.50687   -0.83306    0.71194
 20 Ir   -0.18411    0.02549    0.38027
 21 O     0.50816    0.30749    0.22269
 22 O    -0.24356   -0.10135   -0.22465
 23 O    -1.52507   -0.00284   -2.98610
 24 O    -0.00002    0.00033    1.39710
 25 Sn    0.00001   -0.01624   -2.44251
 26 Sn   -0.00001   -0.00126    1.34850
 27 O    -2.40613   -0.02196   -0.71256
 28 O     2.40614   -0.02197   -0.71253
 29 O     0.00000    0.00051    0.02650
 30 O     0.00006    0.00179    0.45041
 31 Sn   -0.00003   -0.00687    0.63959
 32 Sn   -0.00008   -0.08048   -0.00389
 33 O    -0.98418   -0.07573    0.06408
 34 O     0.98429   -0.07608    0.06415
 35 O    -0.00039   -0.08577   -0.39098
 36 O    -0.00090   -0.05701    0.11239
 37 Sn   -0.00959   -0.02623   -0.06426
 38 Sn    0.00392    0.14422   -0.12446
 39 O    -0.15101   -0.16541    0.11129
 40 O     0.14283   -0.16126    0.11166
 41 O     0.01050   -0.00929    0.06156
 42 O    -0.00213   -0.15285    0.04022
 43 Sn    0.49828    0.88001    0.63650
 44 Sn   -0.08858    0.11544    0.01581
 45 O     0.51689   -0.32530    0.22272
 46 O    -0.26840    0.08278   -0.20635
 47 O    -0.03927   -0.26874   -0.03601
 48 O    -0.00002   -0.00246    1.43659
 49 Sn    0.00000    0.01147   -2.44617
 50 Sn   -0.00001   -0.00869    1.38763
 51 O    -2.40562    0.02275   -0.71169
 52 O     2.40563    0.02275   -0.71170
 53 O    -0.00000    0.00615    0.07722
 54 O     0.00006    0.00133    0.40027
 55 Sn   -0.00002    0.01836    0.66944
 56 Sn   -0.00007    0.05905    0.03171
 57 O    -0.98718   -0.01214    0.09213
 58 O     0.98682   -0.01214    0.09203
 59 O    -0.00038    0.05230   -0.30160
 60 O    -0.00091    0.04027    0.10646
 61 Sn    0.00179    0.00178   -0.08835
 62 Sn    0.00374   -0.15648   -0.11290
 63 O    -0.00469    0.00258    0.02654
 64 O     0.00741    0.00258    0.02639
 65 O     0.01053    0.01112    0.06060
 66 O    -0.00158    0.15488    0.01809
 67 Sn   -0.00210    0.00645   -0.08518
 68 Sn   -0.08695   -0.09780    0.02062
 69 O    -0.00757   -0.00538   -0.02545
 70 O    -0.01106   -0.00523   -0.01791
 71 O    -0.03982    0.23724   -0.03187
 72 N    -0.16503    0.00334    0.01771
 73 N     0.63381   -0.00611   -0.07361

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     O           
            O     Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O 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      0.474963    1.599365   24.452032    ( 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      3.034709    1.605081   24.264067    ( 0.0000,  0.0000,  0.0000)
  73 N      2.243105    1.598421   25.088836    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:40:52  -2.76   +inf  -449.681882    3      1      
iter:   2  01:44:39  -3.63  -3.27  -449.697869    3      1      
iter:   3  01:48:27  -4.25  -3.41  -449.685284    3      1      
iter:   4  01:52:13  -4.54  -3.78  -449.684681    3      1      
iter:   5  01:56:01  -4.71  -3.94  -449.685597    3      1      
iter:   6  01:59:48  -4.77  -3.98  -449.682618    3      1      
iter:   7  02:03:36  -5.12  -4.03  -449.686129    3      1      
iter:   8  02:07:22  -5.60  -4.12  -449.684572    3      1      
iter:   9  02:10:59  -5.98  -4.37  -449.684331    2      1      
iter:  10  02:14:36  -6.11  -4.51  -449.683866    2      1      
iter:  11  02:18:13  -6.53  -4.74  -449.684100    2      1      
iter:  12  02:21:48  -6.77  -4.88  -449.684074    2      1      
iter:  13  02:25:25  -7.11  -4.98  -449.683833    2      1      
iter:  14  02:28:57  -7.53  -5.13  -449.683962    2      1      

Converged after 14 iterations.

Dipole moment: (-62.072039, -42.643553, -0.188452) |e|*Ang

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

Kinetic:       +762.768279
Potential:     -725.607114
External:        +0.000000
XC:            -505.730662
Entropy (-ST):   -0.257311
Local:          +19.014191
--------------------------
Free energy:   -449.812617
Extrapolated:  -449.683962

Fermi level: -6.61514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.94204    0.21408
  0   316     -6.94159    0.21404
  0   317     -6.68643    0.14912
  0   318     -6.56936    0.08611

  1   315     -6.96048    0.43081
  1   316     -6.94132    0.42804
  1   317     -6.58680    0.19095
  1   318     -6.28142    0.01525



Forces in eV/Ang:
  0 O    -0.00003    0.00219    1.43420
  1 Sn    0.00001    0.00472   -2.48220
  2 Sn    0.00001    0.01014    1.39007
  3 O    -2.38348   -0.00070   -0.69433
  4 O     2.38348   -0.00069   -0.69431
  5 O     0.00004   -0.00775    0.06856
  6 O    -0.00000   -0.00289    0.40595
  7 Sn   -0.00003   -0.00985    0.62789
  8 Sn    0.00062    0.00490    0.27522
  9 O    -0.92484    0.06564    0.06558
 10 O     0.92495    0.06597    0.06565
 11 O    -0.00065   -0.01287   -0.21931
 12 O    -0.00099   -0.00069    0.09725
 13 Sn   -0.00834    0.04828   -0.07755
 14 Sn   -0.00352    0.00749   -1.02999
 15 O    -0.15365    0.16628    0.11932
 16 O     0.14736    0.16158    0.11962
 17 O     0.05293   -0.00874   -0.22501
 18 O    -0.03827   -0.00124    1.93922
 19 Sn    0.48720   -0.86325    0.69381
 20 Ir   -0.27425    0.02580    0.44520
 21 O     0.50689    0.30616    0.22807
 22 O    -0.26163   -0.11035   -0.22969
 23 O    -1.46754    0.05430   -2.98380
 24 O    -0.00002    0.00033    1.39765
 25 Sn    0.00001   -0.01623   -2.44439
 26 Sn   -0.00001   -0.00125    1.34642
 27 O    -2.40575   -0.02196   -0.71167
 28 O     2.40576   -0.02197   -0.71164
 29 O     0.00000    0.00047    0.02856
 30 O     0.00005    0.00174    0.45297
 31 Sn   -0.00001   -0.00671    0.63577
 32 Sn   -0.00009   -0.08027   -0.00819
 33 O    -0.98415   -0.07592    0.06555
 34 O     0.98425   -0.07624    0.06560
 35 O    -0.00039   -0.08602   -0.38792
 36 O    -0.00087   -0.05749    0.11516
 37 Sn   -0.00892   -0.02176   -0.06901
 38 Sn    0.00387    0.14599   -0.12845
 39 O    -0.15098   -0.16694    0.11291
 40 O     0.14388   -0.16259    0.11366
 41 O     0.01040   -0.00967    0.06419
 42 O    -0.00258   -0.15435    0.04323
 43 Sn    0.47859    0.91049    0.61701
 44 Sn   -0.08771    0.11513    0.01317
 45 O     0.51586   -0.32376    0.22782
 46 O    -0.28631    0.09137   -0.21129
 47 O    -0.03759   -0.27235   -0.03361
 48 O    -0.00002   -0.00246    1.43716
 49 Sn    0.00000    0.01147   -2.44804
 50 Sn   -0.00001   -0.00870    1.38554
 51 O    -2.40524    0.02275   -0.71081
 52 O     2.40525    0.02275   -0.71081
 53 O     0.00000    0.00620    0.07929
 54 O     0.00005    0.00137    0.40282
 55 Sn   -0.00001    0.01836    0.66572
 56 Sn   -0.00008    0.05884    0.02740
 57 O    -0.98701   -0.01214    0.09342
 58 O     0.98666   -0.01214    0.09332
 59 O    -0.00039    0.05255   -0.29855
 60 O    -0.00089    0.04072    0.10922
 61 Sn    0.00183    0.00179   -0.09164
 62 Sn    0.00368   -0.15823   -0.11684
 63 O    -0.00481    0.00257    0.02770
 64 O     0.00743    0.00256    0.02752
 65 O     0.01045    0.01148    0.06324
 66 O    -0.00205    0.15634    0.02094
 67 Sn   -0.00216    0.00664   -0.08981
 68 Sn   -0.08616   -0.09738    0.01794
 69 O    -0.00639   -0.00543   -0.02443
 70 O    -0.01127   -0.00530   -0.01698
 71 O    -0.03816    0.24029   -0.02969
 72 N     0.08272   -0.01039   -0.15324
 73 N     0.50146    0.01495    0.00689

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.475112    1.599735   24.448774    ( 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      3.033658    1.605446   24.262928    ( 0.0000,  0.0000,  0.0000)
  73 N      2.235372    1.598342   25.080982    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:12:28  -3.60   +inf  -449.698062    3      1      
iter:   2  03:16:13  -4.24  -3.59  -449.686501    3      1      
iter:   3  03:19:56  -4.68  -3.72  -449.690839    3      1      
iter:   4  03:23:29  -4.99  -4.09  -449.689594    3      1      
iter:   5  03:27:04  -4.93  -4.22  -449.690302    2      1      
iter:   6  03:30:40  -5.21  -4.36  -449.689941    2      1      
iter:   7  03:34:15  -5.60  -4.54  -449.689457    2      1      
iter:   8  03:37:52  -6.07  -4.71  -449.689534    2      1      
iter:   9  03:41:29  -6.49  -4.88  -449.689733    2      1      
iter:  10  03:44:53  -6.98  -5.09  -449.689660    2      1      
iter:  11  03:48:01  -7.30  -5.17  -449.689708    2      1      
iter:  12  03:51:08  -7.66  -5.42  -449.689685    2      1      

Converged after 12 iterations.

Dipole moment: (-62.069324, -42.644275, -0.186489) |e|*Ang

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

Kinetic:       +762.993911
Potential:     -725.778510
External:        +0.000000
XC:            -505.789374
Entropy (-ST):   -0.256847
Local:          +19.012712
--------------------------
Free energy:   -449.818109
Extrapolated:  -449.689685

Fermi level: -6.61362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.94038    0.21407
  0   316     -6.93993    0.21403
  0   317     -6.68605    0.14968
  0   318     -6.56743    0.08590

  1   315     -6.95884    0.43080
  1   316     -6.93965    0.42802
  1   317     -6.58536    0.19103
  1   318     -6.27999    0.01527



Forces in eV/Ang:
  0 O    -0.00003    0.00217    1.43388
  1 Sn    0.00001    0.00472   -2.48299
  2 Sn    0.00001    0.01014    1.38901
  3 O    -2.38356   -0.00070   -0.69448
  4 O     2.38357   -0.00069   -0.69445
  5 O     0.00003   -0.00774    0.06869
  6 O    -0.00000   -0.00289    0.40605
  7 Sn   -0.00005   -0.00985    0.62709
  8 Sn    0.00066    0.00490    0.27513
  9 O    -0.92469    0.06551    0.06542
 10 O     0.92481    0.06585    0.06549
 11 O    -0.00067   -0.01286   -0.21891
 12 O    -0.00093   -0.00064    0.09628
 13 Sn   -0.00920    0.04896   -0.07836
 14 Sn   -0.00286    0.00746   -1.03187
 15 O    -0.15422    0.16594    0.12002
 16 O     0.14756    0.16137    0.12013
 17 O     0.05092   -0.00932   -0.23077
 18 O    -0.03754   -0.00129    1.94643
 19 Sn    0.48686   -0.86036    0.68722
 20 Ir   -0.26430    0.02841    0.42509
 21 O     0.50919    0.30982    0.23205
 22 O    -0.26471   -0.11187   -0.22975
 23 O    -1.45061    0.05273   -2.99190
 24 O    -0.00002    0.00033    1.39736
 25 Sn    0.00001   -0.01624   -2.44518
 26 Sn   -0.00001   -0.00125    1.34535
 27 O    -2.40584   -0.02197   -0.71181
 28 O     2.40585   -0.02197   -0.71178
 29 O     0.00000    0.00048    0.02868
 30 O     0.00006    0.00177    0.45304
 31 Sn   -0.00002   -0.00673    0.63496
 32 Sn   -0.00008   -0.08033   -0.00867
 33 O    -0.98400   -0.07579    0.06539
 34 O     0.98411   -0.07612    0.06543
 35 O    -0.00041   -0.08597   -0.38754
 36 O    -0.00086   -0.05737    0.11559
 37 Sn   -0.00972   -0.02240   -0.06984
 38 Sn    0.00416    0.14564   -0.12947
 39 O    -0.15147   -0.16664    0.11362
 40 O     0.14408   -0.16240    0.11416
 41 O     0.01042   -0.00937    0.06516
 42 O    -0.00245   -0.15423    0.04480
 43 Sn    0.47828    0.90728    0.61213
 44 Sn   -0.08882    0.11542    0.01343
 45 O     0.51842   -0.32692    0.23154
 46 O    -0.28920    0.09293   -0.21218
 47 O    -0.03726   -0.27680   -0.03293
 48 O    -0.00002   -0.00244    1.43684
 49 Sn    0.00000    0.01147   -2.44882
 50 Sn   -0.00001   -0.00871    1.38447
 51 O    -2.40533    0.02275   -0.71095
 52 O     2.40533    0.02275   -0.71095
 53 O     0.00000    0.00618    0.07940
 54 O     0.00006    0.00135    0.40289
 55 Sn   -0.00003    0.01837    0.66496
 56 Sn   -0.00007    0.05889    0.02692
 57 O    -0.98698   -0.01214    0.09333
 58 O     0.98663   -0.01214    0.09323
 59 O    -0.00041    0.05249   -0.29819
 60 O    -0.00088    0.04060    0.10965
 61 Sn    0.00178    0.00179   -0.09225
 62 Sn    0.00399   -0.15785   -0.11792
 63 O    -0.00495    0.00258    0.02824
 64 O     0.00761    0.00258    0.02801
 65 O     0.01049    0.01117    0.06429
 66 O    -0.00196    0.15626    0.02267
 67 Sn   -0.00169    0.00641   -0.09222
 68 Sn   -0.08751   -0.09787    0.01817
 69 O    -0.00586   -0.00536   -0.02370
 70 O    -0.01185   -0.00528   -0.01623
 71 O    -0.03782    0.24547   -0.02874
 72 N     0.11127   -0.01498   -0.22358
 73 N     0.45836   -0.00135    0.08155

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.479301    1.600646   24.442769    ( 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      3.038674    1.605821   24.259956    ( 0.0000,  0.0000,  0.0000)
  73 N      2.232158    1.597781   25.069197    ( 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  04:13:54  -3.29   +inf  -449.725173    3      1      
iter:   2  04:17:40  -3.87  -3.24  -449.694600    4      1      
iter:   3  04:21:27  -4.42  -3.43  -449.702521    3      1      
iter:   4  04:25:13  -4.74  -3.86  -449.699574    3      1      
iter:   5  04:29:00  -4.62  -4.04  -449.700390    3      1      
iter:   6  04:32:46  -5.10  -4.20  -449.700352    2      1      
iter:   7  04:36:31  -5.38  -4.31  -449.699042    3      1      
iter:   8  04:40:18  -5.83  -4.44  -449.699465    2      1      
iter:   9  04:43:52  -6.12  -4.63  -449.699582    2      1      
iter:  10  04:47:26  -6.46  -4.82  -449.699763    2      1      
iter:  11  04:51:00  -6.97  -4.97  -449.699683    2      1      
iter:  12  04:54:35  -7.21  -5.09  -449.699705    2      1      
iter:  13  04:58:10  -7.44  -5.22  -449.699771    2      1      

Converged after 13 iterations.

Dipole moment: (-62.002199, -42.644557, -0.186528) |e|*Ang

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

Kinetic:       +763.451280
Potential:     -726.139149
External:        +0.000000
XC:            -505.895589
Entropy (-ST):   -0.256495
Local:          +19.011933
--------------------------
Free energy:   -449.828019
Extrapolated:  -449.699771

Fermi level: -6.61363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.94046    0.21407
  0   316     -6.94001    0.21404
  0   317     -6.68612    0.14971
  0   318     -6.56691    0.08562

  1   315     -6.95891    0.43081
  1   316     -6.93974    0.42803
  1   317     -6.58508    0.19072
  1   318     -6.27965    0.01521



Forces in eV/Ang:
  0 O    -0.00003    0.00213    1.43376
  1 Sn    0.00001    0.00474   -2.48223
  2 Sn    0.00001    0.01014    1.39039
  3 O    -2.38350   -0.00070   -0.69450
  4 O     2.38351   -0.00069   -0.69446
  5 O     0.00003   -0.00773    0.06803
  6 O     0.00000   -0.00289    0.40529
  7 Sn   -0.00006   -0.00978    0.62788
  8 Sn    0.00073    0.00491    0.27698
  9 O    -0.92460    0.06525    0.06513
 10 O     0.92473    0.06563    0.06520
 11 O    -0.00071   -0.01285   -0.21936
 12 O    -0.00078   -0.00058    0.09348
 13 Sn   -0.01009    0.05243   -0.07830
 14 Sn   -0.00253    0.00740   -1.03192
 15 O    -0.15517    0.16509    0.12016
 16 O     0.14769    0.16089    0.12028
 17 O     0.04618   -0.01003   -0.24528
 18 O    -0.03774   -0.00149    1.94436
 19 Sn    0.48978   -0.86393    0.67420
 20 Ir   -0.21977    0.03224    0.36099
 21 O     0.50959    0.31150    0.23213
 22 O    -0.26094   -0.11304   -0.22839
 23 O    -1.46496    0.03609   -2.98314
 24 O    -0.00002    0.00033    1.39724
 25 Sn    0.00001   -0.01626   -2.44441
 26 Sn   -0.00001   -0.00125    1.34670
 27 O    -2.40578   -0.02196   -0.71182
 28 O     2.40579   -0.02197   -0.71179
 29 O    -0.00000    0.00052    0.02806
 30 O     0.00006    0.00183    0.45232
 31 Sn   -0.00004   -0.00680    0.63575
 32 Sn   -0.00006   -0.08056   -0.00808
 33 O    -0.98390   -0.07554    0.06510
 34 O     0.98402   -0.07590    0.06515
 35 O    -0.00044   -0.08582   -0.38792
 36 O    -0.00084   -0.05706    0.11562
 37 Sn   -0.01048   -0.02576   -0.06978
 38 Sn    0.00438    0.14490   -0.13041
 39 O    -0.15231   -0.16587    0.11375
 40 O     0.14422   -0.16198    0.11426
 41 O     0.01052   -0.00886    0.06603
 42 O    -0.00239   -0.15371    0.04588
 43 Sn    0.48132    0.91043    0.60198
 44 Sn   -0.08966    0.11482    0.01233
 45 O     0.51927   -0.32778    0.23125
 46 O    -0.28481    0.09413   -0.21219
 47 O    -0.03773   -0.27741   -0.03156
 48 O    -0.00002   -0.00240    1.43672
 49 Sn    0.00000    0.01148   -2.44809
 50 Sn   -0.00001   -0.00870    1.38583
 51 O    -2.40526    0.02275   -0.71096
 52 O     2.40527    0.02275   -0.71096
 53 O    -0.00000    0.00613    0.07877
 54 O     0.00006    0.00129    0.40216
 55 Sn   -0.00005    0.01837    0.66563
 56 Sn   -0.00005    0.05912    0.02752
 57 O    -0.98710   -0.01214    0.09316
 58 O     0.98673   -0.01214    0.09306
 59 O    -0.00044    0.05232   -0.29858
 60 O    -0.00086    0.04028    0.10969
 61 Sn    0.00178    0.00174   -0.09267
 62 Sn    0.00424   -0.15709   -0.11904
 63 O    -0.00523    0.00262    0.02852
 64 O     0.00796    0.00262    0.02827
 65 O     0.01063    0.01070    0.06533
 66 O    -0.00199    0.15584    0.02419
 67 Sn   -0.00163    0.00576   -0.09404
 68 Sn   -0.08879   -0.09780    0.01708
 69 O    -0.00555   -0.00517   -0.02312
 70 O    -0.01221   -0.00516   -0.01570
 71 O    -0.03823    0.24795   -0.02666
 72 N     0.12501   -0.02268   -0.26417
 73 N     0.40375    0.00396    0.24946

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.476247    1.601020   24.446887    ( 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      3.034737    1.605631   24.259010    ( 0.0000,  0.0000,  0.0000)
  73 N      2.228449    1.597974   25.068942    ( 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  05:29:52  -4.03   +inf  -449.687301    3      1      
iter:   2  05:33:36  -4.82  -3.72  -449.694627    3      1      
iter:   3  05:37:20  -5.39  -3.86  -449.690621    3      1      
iter:   4  05:41:04  -5.80  -4.34  -449.690803    2      1      
iter:   5  05:44:49  -5.82  -4.45  -449.690691    2      1      
iter:   6  05:48:33  -5.90  -4.62  -449.690143    3      1      
iter:   7  05:52:17  -6.42  -4.55  -449.690781    2      1      
iter:   8  05:56:01  -6.97  -4.87  -449.690696    2      1      
iter:   9  05:59:45  -7.35  -4.95  -449.690652    2      1      
iter:  10  06:03:27  -7.43  -5.16  -449.690563    2      1      

Converged after 10 iterations.

Dipole moment: (-62.049996, -42.646223, -0.185126) |e|*Ang

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

Kinetic:       +763.365955
Potential:     -726.061211
External:        +0.000000
XC:            -505.881058
Entropy (-ST):   -0.255758
Local:          +19.013630
--------------------------
Free energy:   -449.818442
Extrapolated:  -449.690563

Fermi level: -6.61218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.93919    0.21409
  0   316     -6.93874    0.21405
  0   317     -6.68609    0.15040
  0   318     -6.56523    0.08549

  1   315     -6.95766    0.43083
  1   316     -6.93845    0.42806
  1   317     -6.58355    0.19063
  1   318     -6.27883    0.01531



Forces in eV/Ang:
  0 O    -0.00003    0.00220    1.43419
  1 Sn    0.00001    0.00474   -2.48321
  2 Sn    0.00001    0.01014    1.38938
  3 O    -2.38303   -0.00070   -0.69410
  4 O     2.38304   -0.00069   -0.69407
  5 O     0.00003   -0.00775    0.06892
  6 O    -0.00000   -0.00289    0.40648
  7 Sn   -0.00005   -0.00982    0.62675
  8 Sn    0.00071    0.00490    0.27559
  9 O    -0.92456    0.06528    0.06569
 10 O     0.92468    0.06564    0.06576
 11 O    -0.00071   -0.01287   -0.21827
 12 O    -0.00082   -0.00062    0.09431
 13 Sn   -0.01005    0.05190   -0.07916
 14 Sn   -0.00239    0.00745   -1.03629
 15 O    -0.15543    0.16537    0.12053
 16 O     0.14807    0.16126    0.12082
 17 O     0.04799   -0.00971   -0.24358
 18 O    -0.03730   -0.00164    1.94799
 19 Sn    0.48557   -0.87174    0.66928
 20 Ir   -0.23079    0.03124    0.37281
 21 O     0.50924    0.31096    0.23274
 22 O    -0.26667   -0.11727   -0.23241
 23 O    -1.43643    0.05202   -2.98203
 24 O    -0.00002    0.00033    1.39766
 25 Sn    0.00001   -0.01625   -2.44539
 26 Sn   -0.00001   -0.00125    1.34570
 27 O    -2.40531   -0.02195   -0.71142
 28 O     2.40531   -0.02196   -0.71139
 29 O    -0.00000    0.00052    0.02895
 30 O     0.00006    0.00183    0.45350
 31 Sn   -0.00003   -0.00676    0.63463
 32 Sn   -0.00007   -0.08052   -0.00935
 33 O    -0.98386   -0.07556    0.06565
 34 O     0.98398   -0.07592    0.06570
 35 O    -0.00044   -0.08588   -0.38690
 36 O    -0.00084   -0.05714    0.11647
 37 Sn   -0.01044   -0.02524   -0.07054
 38 Sn    0.00442    0.14530   -0.13177
 39 O    -0.15260   -0.16618    0.11412
 40 O     0.14463   -0.16237    0.11480
 41 O     0.01055   -0.00885    0.06669
 42 O    -0.00255   -0.15391    0.04619
 43 Sn    0.47742    0.91817    0.59822
 44 Sn   -0.08967    0.11394    0.01158
 45 O     0.51869   -0.32738    0.23192
 46 O    -0.28962    0.09795   -0.21596
 47 O    -0.03738   -0.27754   -0.03099
 48 O    -0.00002   -0.00247    1.43715
 49 Sn    0.00000    0.01148   -2.44905
 50 Sn   -0.00001   -0.00871    1.38482
 51 O    -2.40479    0.02274   -0.71056
 52 O     2.40479    0.02274   -0.71056
 53 O    -0.00000    0.00615    0.07968
 54 O     0.00006    0.00129    0.40334
 55 Sn   -0.00004    0.01837    0.66456
 56 Sn   -0.00006    0.05909    0.02624
 57 O    -0.98706   -0.01213    0.09372
 58 O     0.98669   -0.01213    0.09362
 59 O    -0.00044    0.05239   -0.29756
 60 O    -0.00085    0.04036    0.11058
 61 Sn    0.00177    0.00171   -0.09370
 62 Sn    0.00428   -0.15755   -0.12044
 63 O    -0.00527    0.00265    0.02883
 64 O     0.00798    0.00265    0.02857
 65 O     0.01064    0.01076    0.06602
 66 O    -0.00214    0.15604    0.02467
 67 Sn   -0.00163    0.00552   -0.09609
 68 Sn   -0.08878   -0.09714    0.01631
 69 O    -0.00509   -0.00511   -0.02324
 70 O    -0.01242   -0.00506   -0.01589
 71 O    -0.03779    0.24913   -0.02576
 72 N     0.14590   -0.02359   -0.24736
 73 N     0.38709    0.01374    0.20605

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.469351    1.603150   24.456004    ( 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      3.025184    1.604989   24.253985    ( 0.0000,  0.0000,  0.0000)
  73 N      2.211480    1.598582   25.058911    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:39:08  -2.98   +inf  -449.663495    3      1      
iter:   2  06:42:30  -3.87  -3.49  -449.673085    3      1      
iter:   3  06:45:38  -4.40  -3.59  -449.667731    3      1      
iter:   4  06:48:45  -4.59  -3.82  -449.666868    3      1      
iter:   5  06:51:53  -4.58  -3.99  -449.666631    3      1      
iter:   6  06:55:27  -4.76  -4.11  -449.665133    3      1      
iter:   7  06:59:13  -5.22  -4.13  -449.666741    3      1      
iter:   8  07:02:57  -5.76  -4.39  -449.666373    2      1      
iter:   9  07:06:42  -6.08  -4.50  -449.666072    2      1      
iter:  10  07:10:26  -6.27  -4.74  -449.665898    2      1      
iter:  11  07:14:10  -6.78  -4.85  -449.665931    2      1      
iter:  12  07:17:54  -6.95  -5.08  -449.665855    2      1      
iter:  13  07:21:38  -7.39  -5.18  -449.665982    2      1      
iter:  14  07:25:20  -7.67  -5.30  -449.665888    2      1      

Converged after 14 iterations.

Dipole moment: (-62.157977, -42.651777, -0.179638) |e|*Ang

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

Kinetic:       +763.392250
Potential:     -726.050744
External:        +0.000000
XC:            -505.893688
Entropy (-ST):   -0.253026
Local:          +19.012807
--------------------------
Free energy:   -449.792401
Extrapolated:  -449.665888

Fermi level: -6.60707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.93454    0.21412
  0   316     -6.93409    0.21409
  0   317     -6.68605    0.15284
  0   318     -6.55883    0.08482

  1   315     -6.95306    0.43090
  1   316     -6.93378    0.42813
  1   317     -6.57820    0.19036
  1   318     -6.27510    0.01551



Forces in eV/Ang:
  0 O    -0.00003    0.00219    1.43506
  1 Sn    0.00001    0.00475   -2.48548
  2 Sn    0.00001    0.01014    1.38697
  3 O    -2.38349   -0.00070   -0.69326
  4 O     2.38349   -0.00069   -0.69322
  5 O     0.00003   -0.00774    0.07145
  6 O     0.00000   -0.00289    0.40928
  7 Sn   -0.00006   -0.00990    0.62278
  8 Sn    0.00075    0.00490    0.27139
  9 O    -0.92416    0.06504    0.06709
 10 O     0.92428    0.06543    0.06716
 11 O    -0.00075   -0.01289   -0.21489
 12 O    -0.00080   -0.00072    0.09508
 13 Sn   -0.01057    0.05304   -0.08352
 14 Sn   -0.00181    0.00755   -1.05069
 15 O    -0.15721    0.16577    0.12247
 16 O     0.14962    0.16218    0.12327
 17 O     0.05152   -0.00854   -0.25176
 18 O    -0.03655   -0.00208    1.96494
 19 Sn    0.47438   -0.90467    0.63293
 20 Ir   -0.25304    0.02839    0.36852
 21 O     0.51244    0.31109    0.23495
 22 O    -0.28414   -0.12685   -0.23604
 23 O    -1.30836    0.06993   -2.95835
 24 O    -0.00002    0.00032    1.39854
 25 Sn    0.00001   -0.01627   -2.44767
 26 Sn   -0.00001   -0.00125    1.34332
 27 O    -2.40576   -0.02196   -0.71058
 28 O     2.40577   -0.02197   -0.71055
 29 O    -0.00000    0.00054    0.03148
 30 O     0.00007    0.00187    0.45625
 31 Sn   -0.00004   -0.00666    0.63068
 32 Sn   -0.00006   -0.08060   -0.01414
 33 O    -0.98346   -0.07534    0.06706
 34 O     0.98358   -0.07571    0.06711
 35 O    -0.00048   -0.08592   -0.38372
 36 O    -0.00080   -0.05720    0.11958
 37 Sn   -0.01093   -0.02641   -0.07461
 38 Sn    0.00471    0.14600   -0.13731
 39 O    -0.15446   -0.16670    0.11602
 40 O     0.14631   -0.16342    0.11719
 41 O     0.01068   -0.00815    0.07016
 42 O    -0.00301   -0.15479    0.05031
 43 Sn    0.46781    0.95020    0.56985
 44 Sn   -0.09028    0.11282    0.00850
 45 O     0.52179   -0.32732    0.23429
 46 O    -0.30436    0.10624   -0.21911
 47 O    -0.03655   -0.28296   -0.02896
 48 O    -0.00002   -0.00245    1.43802
 49 Sn    0.00000    0.01148   -2.45136
 50 Sn   -0.00001   -0.00871    1.38244
 51 O    -2.40524    0.02275   -0.70972
 52 O     2.40525    0.02275   -0.70972
 53 O    -0.00000    0.00613    0.08221
 54 O     0.00007    0.00125    0.40611
 55 Sn   -0.00006    0.01836    0.66070
 56 Sn   -0.00005    0.05917    0.02140
 57 O    -0.98691   -0.01212    0.09521
 58 O     0.98652   -0.01212    0.09512
 59 O    -0.00048    0.05245   -0.29435
 60 O    -0.00081    0.04042    0.11377
 61 Sn    0.00180    0.00155   -0.09732
 62 Sn    0.00458   -0.15845   -0.12633
 63 O    -0.00557    0.00276    0.03035
 64 O     0.00829    0.00276    0.03005
 65 O     0.01079    0.01040    0.06980
 66 O    -0.00270    0.15714    0.02975
 67 Sn   -0.00145    0.00405   -0.10514
 68 Sn   -0.08942   -0.09715    0.01285
 69 O    -0.00346   -0.00477   -0.02226
 70 O    -0.01326   -0.00474   -0.01512
 71 O    -0.03676    0.25851   -0.02215
 72 N     0.12292   -0.00168   -0.23350
 73 N     0.39777   -0.00011    0.24828

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.467898    1.604918   24.461696    ( 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      3.020473    1.604741   24.250313    ( 0.0000,  0.0000,  0.0000)
  73 N      2.202994    1.598783   25.053151    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:49  -3.53   +inf  -449.646833    3      1      
iter:   2  07:58:24  -4.44  -3.84  -449.649905    3      1      
iter:   3  08:01:59  -4.99  -3.90  -449.648365    3      1      
iter:   4  08:05:33  -5.07  -4.03  -449.648326    3      1      
iter:   5  08:09:08  -5.03  -4.19  -449.647489    3      1      
iter:   6  08:12:43  -5.32  -4.34  -449.647481    2      1      
iter:   7  08:16:18  -5.71  -4.44  -449.647990    3      1      
iter:   8  08:19:46  -6.38  -4.66  -449.647901    2      1      
iter:   9  08:22:53  -6.68  -4.71  -449.647781    2      1      
iter:  10  08:26:01  -6.73  -4.93  -449.647638    2      1      
iter:  11  08:29:09  -7.27  -5.05  -449.647704    2      1      
iter:  12  08:32:16  -7.63  -5.24  -449.647635    2      1      

Converged after 12 iterations.

Dipole moment: (-62.180817, -42.655862, -0.175779) |e|*Ang

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

Kinetic:       +763.413257
Potential:     -726.044082
External:        +0.000000
XC:            -505.904651
Entropy (-ST):   -0.251136
Local:          +19.013409
--------------------------
Free energy:   -449.773203
Extrapolated:  -449.647635

Fermi level: -6.60327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.93127    0.21416
  0   316     -6.93082    0.21413
  0   317     -6.68572    0.15449
  0   318     -6.55427    0.08442

  1   315     -6.94982    0.43097
  1   316     -6.93050    0.42821
  1   317     -6.57408    0.19001
  1   318     -6.27241    0.01568



Forces in eV/Ang:
  0 O    -0.00003    0.00218    1.43548
  1 Sn    0.00001    0.00476   -2.48687
  2 Sn    0.00001    0.01014    1.38565
  3 O    -2.38322   -0.00070   -0.69274
  4 O     2.38323   -0.00069   -0.69270
  5 O     0.00003   -0.00775    0.07262
  6 O     0.00000   -0.00289    0.41071
  7 Sn   -0.00007   -0.00994    0.62036
  8 Sn    0.00077    0.00490    0.26904
  9 O    -0.92402    0.06491    0.06786
 10 O     0.92415    0.06530    0.06793
 11 O    -0.00078   -0.01291   -0.21262
 12 O    -0.00080   -0.00077    0.09583
 13 Sn   -0.01126    0.05432   -0.08602
 14 Sn   -0.00113    0.00760   -1.06150
 15 O    -0.15843    0.16598    0.12424
 16 O     0.15066    0.16261    0.12516
 17 O     0.05241   -0.00814   -0.25553
 18 O    -0.03559   -0.00256    1.97686
 19 Sn    0.46793   -0.92745    0.60693
 20 Ir   -0.25601    0.02827    0.35504
 21 O     0.51512    0.31134    0.23699
 22 O    -0.29524   -0.13532   -0.24154
 23 O    -1.25311    0.06788   -2.91605
 24 O    -0.00002    0.00032    1.39894
 25 Sn    0.00001   -0.01627   -2.44905
 26 Sn   -0.00001   -0.00124    1.34199
 27 O    -2.40550   -0.02196   -0.71006
 28 O     2.40550   -0.02197   -0.71003
 29 O    -0.00000    0.00056    0.03268
 30 O     0.00007    0.00190    0.45765
 31 Sn   -0.00005   -0.00661    0.62828
 32 Sn   -0.00005   -0.08068   -0.01700
 33 O    -0.98332   -0.07521    0.06782
 34 O     0.98345   -0.07559    0.06787
 35 O    -0.00050   -0.08595   -0.38160
 36 O    -0.00078   -0.05716    0.12181
 37 Sn   -0.01154   -0.02763   -0.07688
 38 Sn    0.00496    0.14638   -0.14138
 39 O    -0.15567   -0.16703    0.11777
 40 O     0.14744   -0.16395    0.11902
 41 O     0.01074   -0.00784    0.07304
 42 O    -0.00314   -0.15543    0.05344
 43 Sn    0.46237    0.97257    0.54915
 44 Sn   -0.09109    0.11151    0.00638
 45 O     0.52420   -0.32722    0.23634
 46 O    -0.31280    0.11388   -0.22489
 47 O    -0.03617   -0.28649   -0.02634
 48 O    -0.00002   -0.00245    1.43843
 49 Sn    0.00000    0.01148   -2.45274
 50 Sn   -0.00001   -0.00871    1.38111
 51 O    -2.40497    0.02275   -0.70920
 52 O     2.40497    0.02275   -0.70920
 53 O    -0.00000    0.00611    0.08341
 54 O     0.00007    0.00122    0.40751
 55 Sn   -0.00007    0.01836    0.65835
 56 Sn   -0.00004    0.05925    0.01851
 57 O    -0.98692   -0.01212    0.09605
 58 O     0.98652   -0.01211    0.09596
 59 O    -0.00051    0.05249   -0.29222
 60 O    -0.00079    0.04037    0.11607
 61 Sn    0.00178    0.00142   -0.10007
 62 Sn    0.00485   -0.15895   -0.13066
 63 O    -0.00588    0.00287    0.03176
 64 O     0.00860    0.00286    0.03141
 65 O     0.01087    0.01033    0.07295
 66 O    -0.00290    0.15792    0.03365
 67 Sn   -0.00114    0.00276   -0.11169
 68 Sn   -0.09047   -0.09700    0.01050
 69 O    -0.00227   -0.00447   -0.02122
 70 O    -0.01419   -0.00444   -0.01411
 71 O    -0.03611    0.26617   -0.01803
 72 N     0.13502    0.01276   -0.17871
 73 N     0.40089    0.02093    0.23258

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.462604    1.610890   24.483301    ( 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      3.004659    1.603723   24.239353    ( 0.0000,  0.0000,  0.0000)
  73 N      2.178402    1.599595   25.037985    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:00:16  -2.55   +inf  -449.582304    3      1      
iter:   2  09:04:01  -3.48  -3.24  -449.597195    3      1      
iter:   3  09:07:48  -4.07  -3.33  -449.587189    3      1      
iter:   4  09:11:35  -4.17  -3.52  -449.583426    3      1      
iter:   5  09:15:21  -4.26  -3.69  -449.585635    2      1      
iter:   6  09:18:55  -4.25  -3.72  -449.579999    3      1      
iter:   7  09:22:30  -4.79  -3.85  -449.584009    3      1      
iter:   8  09:26:04  -5.26  -4.05  -449.582406    3      1      
iter:   9  09:29:38  -5.72  -4.24  -449.582056    2      1      
iter:  10  09:33:12  -5.85  -4.38  -449.581390    2      1      
iter:  11  09:36:47  -6.45  -4.55  -449.581456    2      1      
iter:  12  09:40:20  -6.65  -4.68  -449.581507    2      1      
iter:  13  09:43:36  -6.90  -4.88  -449.581583    2      1      
iter:  14  09:46:44  -7.05  -5.09  -449.581521    2      1      
iter:  15  09:49:51  -7.72  -5.19  -449.581576    2      1      

Converged after 15 iterations.

Dipole moment: (-62.264675, -42.669818, -0.161325) |e|*Ang

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

Kinetic:       +763.437925
Potential:     -725.991528
External:        +0.000000
XC:            -505.921054
Entropy (-ST):   -0.245314
Local:          +19.015738
--------------------------
Free energy:   -449.704233
Extrapolated:  -449.581576

Fermi level: -6.58948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.91934    0.21431
  0   316     -6.91889    0.21427
  0   317     -6.68429    0.16016
  0   318     -6.53874    0.08352

  1   315     -6.93799    0.43123
  1   316     -6.91853    0.42849
  1   317     -6.55985    0.18954
  1   318     -6.26243    0.01627



Forces in eV/Ang:
  0 O    -0.00003    0.00217    1.43760
  1 Sn    0.00001    0.00477   -2.49287
  2 Sn    0.00001    0.01014    1.37964
  3 O    -2.38351   -0.00069   -0.69120
  4 O     2.38352   -0.00068   -0.69116
  5 O     0.00003   -0.00775    0.07800
  6 O     0.00001   -0.00289    0.41684
  7 Sn   -0.00007   -0.01006    0.61148
  8 Sn    0.00082    0.00490    0.25949
  9 O    -0.92325    0.06445    0.07088
 10 O     0.92339    0.06487    0.07096
 11 O    -0.00084   -0.01297   -0.20510
 12 O    -0.00075   -0.00092    0.09829
 13 Sn   -0.01231    0.05741   -0.09468
 14 Sn   -0.00016    0.00770   -1.09376
 15 O    -0.16198    0.16652    0.12886
 16 O     0.15381    0.16406    0.13067
 17 O     0.05636   -0.00630   -0.26884
 18 O    -0.03415   -0.00422    2.01281
 19 Sn    0.44634   -0.99820    0.52602
 20 Ir   -0.28133    0.02606    0.34424
 21 O     0.52528    0.31164    0.24321
 22 O    -0.33209   -0.15888   -0.25164
 23 O    -1.04408   -0.00128   -2.84697
 24 O    -0.00002    0.00032    1.40108
 25 Sn    0.00001   -0.01629   -2.45506
 26 Sn   -0.00001   -0.00125    1.33603
 27 O    -2.40579   -0.02197   -0.70852
 28 O     2.40579   -0.02198   -0.70849
 29 O    -0.00000    0.00059    0.03804
 30 O     0.00008    0.00198    0.46370
 31 Sn   -0.00006   -0.00646    0.61943
 32 Sn   -0.00005   -0.08091   -0.02755
 33 O    -0.98255   -0.07477    0.07084
 34 O     0.98268   -0.07518    0.07090
 35 O    -0.00056   -0.08602   -0.37457
 36 O    -0.00073   -0.05732    0.12865
 37 Sn   -0.01239   -0.03062   -0.08488
 38 Sn    0.00544    0.14774   -0.15377
 39 O    -0.15926   -0.16793    0.12223
 40 O     0.15089   -0.16572    0.12431
 41 O     0.01088   -0.00646    0.08088
 42 O    -0.00383   -0.15795    0.06369
 43 Sn    0.44477    1.04070    0.48905
 44 Sn   -0.09252    0.10858    0.00063
 45 O     0.53397   -0.32643    0.24258
 46 O    -0.34190    0.13484   -0.23569
 47 O    -0.03509   -0.29801   -0.01940
 48 O    -0.00002   -0.00243    1.44056
 49 Sn    0.00000    0.01147   -2.45882
 50 Sn   -0.00001   -0.00871    1.37514
 51 O    -2.40525    0.02276   -0.70767
 52 O     2.40526    0.02276   -0.70767
 53 O    -0.00000    0.00608    0.08877
 54 O     0.00008    0.00113    0.41358
 55 Sn   -0.00007    0.01833    0.64949
 56 Sn   -0.00004    0.05950    0.00786
 57 O    -0.98658   -0.01209    0.09921
 58 O     0.98617   -0.01209    0.09912
 59 O    -0.00058    0.05259   -0.28515
 60 O    -0.00075    0.04051    0.12316
 61 Sn    0.00176    0.00098   -0.10887
 62 Sn    0.00540   -0.16064   -0.14408
 63 O    -0.00668    0.00315    0.03534
 64 O     0.00940    0.00314    0.03488
 65 O     0.01104    0.00984    0.08176
 66 O    -0.00383    0.16119    0.04676
 67 Sn   -0.00097   -0.00126   -0.13221
 68 Sn   -0.09223   -0.09783    0.00403
 69 O     0.00159   -0.00336   -0.01771
 70 O    -0.01661   -0.00337   -0.01116
 71 O    -0.03442    0.28972   -0.00698
 72 N     0.09987    0.00136   -0.05144
 73 N     0.34395    0.04737    0.27351

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.466861    1.610869   24.484161    ( 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      3.004166    1.603471   24.238857    ( 0.0000,  0.0000,  0.0000)
  73 N      2.175581    1.600276   25.036576    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:15  -4.26   +inf  -449.573089    3      1      
iter:   2  10:31:01  -5.11  -3.99  -449.575285    3      1      
iter:   3  10:34:47  -5.59  -4.08  -449.574251    3      1      
iter:   4  10:38:22  -5.35  -4.21  -449.573645    3      1      
iter:   5  10:41:58  -5.57  -4.45  -449.573925    2      1      
iter:   6  10:45:34  -5.87  -4.57  -449.573928    2      1      
iter:   7  10:49:10  -6.18  -4.76  -449.574015    2      1      
iter:   8  10:52:45  -6.77  -4.83  -449.573889    2      1      
iter:   9  10:56:04  -6.97  -4.93  -449.573748    2      1      
iter:  10  10:59:13  -7.62  -5.21  -449.573779    2      1      

Converged after 10 iterations.

Dipole moment: (-62.196111, -42.672097, -0.158117) |e|*Ang

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

Kinetic:       +763.395246
Potential:     -725.939539
External:        +0.000000
XC:            -505.923291
Entropy (-ST):   -0.244667
Local:          +19.016138
--------------------------
Free energy:   -449.696113
Extrapolated:  -449.573779

Fermi level: -6.58653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.91656    0.21432
  0   316     -6.91611    0.21428
  0   317     -6.68346    0.16110
  0   318     -6.53567    0.08345

  1   315     -6.93524    0.43125
  1   316     -6.91573    0.42851
  1   317     -6.55691    0.18955
  1   318     -6.26004    0.01635



Forces in eV/Ang:
  0 O    -0.00003    0.00218    1.43732
  1 Sn    0.00001    0.00477   -2.49350
  2 Sn    0.00001    0.01014    1.37902
  3 O    -2.38310   -0.00069   -0.69089
  4 O     2.38310   -0.00069   -0.69086
  5 O     0.00004   -0.00775    0.07847
  6 O     0.00001   -0.00290    0.41744
  7 Sn   -0.00007   -0.01006    0.61034
  8 Sn    0.00083    0.00491    0.25832
  9 O    -0.92324    0.06442    0.07120
 10 O     0.92338    0.06484    0.07129
 11 O    -0.00085   -0.01298   -0.20378
 12 O    -0.00078   -0.00098    0.09918
 13 Sn   -0.01280    0.05734   -0.09652
 14 Sn    0.00022    0.00778   -1.09919
 15 O    -0.16235    0.16663    0.13007
 16 O     0.15418    0.16405    0.13165
 17 O     0.05506   -0.00575   -0.26826
 18 O    -0.03390   -0.00419    2.01787
 19 Sn    0.44647   -1.01113    0.50942
 20 Ir   -0.27955    0.02371    0.34924
 21 O     0.52797    0.31271    0.24461
 22 O    -0.33344   -0.16352   -0.25581
 23 O    -1.04054    0.00029   -2.81886
 24 O    -0.00002    0.00033    1.40080
 25 Sn    0.00001   -0.01628   -2.45568
 26 Sn   -0.00001   -0.00124    1.33540
 27 O    -2.40538   -0.02197   -0.70822
 28 O     2.40538   -0.02198   -0.70818
 29 O    -0.00000    0.00059    0.03852
 30 O     0.00008    0.00199    0.46428
 31 Sn   -0.00006   -0.00646    0.61831
 32 Sn   -0.00005   -0.08094   -0.02877
 33 O    -0.98255   -0.07475    0.07115
 34 O     0.98268   -0.07516    0.07122
 35 O    -0.00057   -0.08605   -0.37343
 36 O    -0.00074   -0.05726    0.12998
 37 Sn   -0.01299   -0.03054   -0.08667
 38 Sn    0.00559    0.14798   -0.15618
 39 O    -0.15973   -0.16802    0.12345
 40 O     0.15124   -0.16571    0.12534
 41 O     0.01096   -0.00651    0.08287
 42 O    -0.00385   -0.15818    0.06612
 43 Sn    0.44517    1.05339    0.47250
 44 Sn   -0.09383    0.10783   -0.00071
 45 O     0.53588   -0.32824    0.24424
 46 O    -0.34286    0.13929   -0.23897
 47 O    -0.03543   -0.30179   -0.01623
 48 O    -0.00002   -0.00246    1.44028
 49 Sn    0.00000    0.01147   -2.45944
 50 Sn   -0.00001   -0.00871    1.37451
 51 O    -2.40483    0.02275   -0.70737
 52 O     2.40484    0.02275   -0.70737
 53 O    -0.00000    0.00608    0.08924
 54 O     0.00008    0.00112    0.41415
 55 Sn   -0.00007    0.01833    0.64836
 56 Sn   -0.00004    0.05953    0.00663
 57 O    -0.98662   -0.01209    0.09955
 58 O     0.98620   -0.01208    0.09946
 59 O    -0.00059    0.05262   -0.28400
 60 O    -0.00075    0.04046    0.12450
 61 Sn    0.00173    0.00098   -0.11076
 62 Sn    0.00553   -0.16093   -0.14646
 63 O    -0.00699    0.00317    0.03634
 64 O     0.00972    0.00316    0.03585
 65 O     0.01107    0.00989    0.08367
 66 O    -0.00376    0.16130    0.04911
 67 Sn   -0.00088   -0.00125   -0.13593
 68 Sn   -0.09325   -0.09706    0.00273
 69 O     0.00251   -0.00346   -0.01678
 70 O    -0.01760   -0.00337   -0.01023
 71 O    -0.03465    0.29372   -0.00369
 72 N     0.07315    0.00608   -0.01426
 73 N     0.34064    0.05575    0.24913

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.492564    1.605226   24.467657    ( 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      3.015244    1.603617   24.246960    ( 0.0000,  0.0000,  0.0000)
  73 N      2.184855    1.602524   25.045167    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:19  -2.72   +inf  -449.607555    3      1      
iter:   2  11:33:06  -3.73  -3.46  -449.593026    3      1      
iter:   3  11:36:51  -4.31  -3.63  -449.598370    3      1      
iter:   4  11:40:36  -4.56  -3.73  -449.594544    3      1      
iter:   5  11:44:21  -4.66  -3.96  -449.594194    3      1      
iter:   6  11:48:06  -5.02  -4.14  -449.594844    3      1      
iter:   7  11:51:46  -5.31  -4.23  -449.594469    3      1      
iter:   8  11:55:22  -6.05  -4.46  -449.594459    2      1      
iter:   9  11:58:57  -6.03  -4.52  -449.594294    3      1      
iter:  10  12:02:35  -6.47  -4.82  -449.594323    2      1      
iter:  11  12:06:11  -6.81  -4.92  -449.594335    2      1      
iter:  12  12:09:40  -7.03  -5.15  -449.594383    2      1      
iter:  13  12:12:49  -7.84  -5.17  -449.594339    2      1      

Converged after 13 iterations.

Dipole moment: (-61.800543, -42.668193, -0.157992) |e|*Ang

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

Kinetic:       +763.072988
Potential:     -725.655318
External:        +0.000000
XC:            -505.900945
Entropy (-ST):   -0.246565
Local:          +19.012218
--------------------------
Free energy:   -449.717621
Extrapolated:  -449.594339

Fermi level: -6.58695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.91665    0.21429
  0   316     -6.91620    0.21426
  0   317     -6.68171    0.16014
  0   318     -6.53649    0.08366

  1   315     -6.93529    0.43121
  1   316     -6.91584    0.42847
  1   317     -6.55710    0.18931
  1   318     -6.25940    0.01619



Forces in eV/Ang:
  0 O    -0.00003    0.00217    1.43699
  1 Sn    0.00001    0.00476   -2.49261
  2 Sn    0.00001    0.01014    1.37939
  3 O    -2.38367   -0.00069   -0.69193
  4 O     2.38368   -0.00068   -0.69190
  5 O     0.00004   -0.00774    0.07722
  6 O     0.00001   -0.00289    0.41625
  7 Sn   -0.00008   -0.01006    0.61157
  8 Sn    0.00085    0.00488    0.25961
  9 O    -0.92333    0.06455    0.07051
 10 O     0.92347    0.06499    0.07062
 11 O    -0.00084   -0.01295   -0.20517
 12 O    -0.00079   -0.00101    0.09883
 13 Sn   -0.01264    0.05445   -0.09574
 14 Sn   -0.00041    0.00779   -1.09110
 15 O    -0.16114    0.16665    0.12947
 16 O     0.15296    0.16327    0.13021
 17 O     0.04836   -0.00542   -0.26267
 18 O    -0.03567   -0.00283    2.00846
 19 Sn    0.47931   -0.99323    0.51798
 20 Ir   -0.27918    0.01641    0.42272
 21 O     0.53494    0.31692    0.24557
 22 O    -0.31002   -0.16018   -0.25446
 23 O    -1.17185    0.01195   -2.72954
 24 O    -0.00002    0.00033    1.40046
 25 Sn    0.00001   -0.01628   -2.45479
 26 Sn   -0.00001   -0.00123    1.33576
 27 O    -2.40595   -0.02197   -0.70926
 28 O     2.40595   -0.02198   -0.70922
 29 O    -0.00000    0.00058    0.03727
 30 O     0.00008    0.00196    0.46304
 31 Sn   -0.00005   -0.00646    0.61953
 32 Sn   -0.00006   -0.08079   -0.02711
 33 O    -0.98265   -0.07487    0.07048
 34 O     0.98278   -0.07530    0.07056
 35 O    -0.00056   -0.08604   -0.37479
 36 O    -0.00082   -0.05726    0.12845
 37 Sn   -0.01334   -0.02798   -0.08638
 38 Sn    0.00559    0.14765   -0.15462
 39 O    -0.15882   -0.16757    0.12286
 40 O     0.14965   -0.16461    0.12417
 41 O     0.01141   -0.00676    0.08089
 42 O    -0.00363   -0.15745    0.06704
 43 Sn    0.47480    1.03717    0.46301
 44 Sn   -0.09909    0.10825    0.00059
 45 O     0.54068   -0.33613    0.24518
 46 O    -0.32648    0.13806   -0.23429
 47 O    -0.03708   -0.30763   -0.01299
 48 O    -0.00002   -0.00244    1.43994
 49 Sn    0.00000    0.01148   -2.45851
 50 Sn   -0.00001   -0.00872    1.37488
 51 O    -2.40541    0.02275   -0.70840
 52 O     2.40542    0.02275   -0.70841
 53 O    -0.00000    0.00609    0.08799
 54 O     0.00008    0.00115    0.41292
 55 Sn   -0.00007    0.01833    0.64974
 56 Sn   -0.00005    0.05939    0.00837
 57 O    -0.98660   -0.01210    0.09886
 58 O     0.98618   -0.01210    0.09877
 59 O    -0.00055    0.05260   -0.28533
 60 O    -0.00084    0.04046    0.12277
 61 Sn    0.00178    0.00141   -0.10876
 62 Sn    0.00543   -0.16034   -0.14388
 63 O    -0.00708    0.00289    0.03571
 64 O     0.00999    0.00286    0.03520
 65 O     0.01136    0.00941    0.08057
 66 O    -0.00307    0.15994    0.04745
 67 Sn   -0.00018    0.00270   -0.13594
 68 Sn   -0.09717   -0.09349    0.00517
 69 O     0.00238   -0.00459   -0.01665
 70 O    -0.01884   -0.00422   -0.00982
 71 O    -0.03672    0.28930   -0.00467
 72 N     0.03690    0.03668   -0.02724
 73 N     0.38861   -0.00663    0.02413

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.502877    1.603923   24.469109    ( 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      3.011236    1.603879   24.246414    ( 0.0000,  0.0000,  0.0000)
  73 N      2.177636    1.602971   25.042831    ( 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  13:06:08  -3.51   +inf  -449.580395    3      1      
iter:   2  13:09:46  -4.42  -3.80  -449.576945    3      1      
iter:   3  13:13:23  -4.82  -3.86  -449.578703    3      1      
iter:   4  13:17:00  -4.93  -3.91  -449.576587    3      1      
iter:   5  13:20:38  -4.91  -4.07  -449.576777    3      1      
iter:   6  13:24:12  -4.95  -4.27  -449.576908    2      1      
iter:   7  13:27:31  -5.62  -4.52  -449.576772    2      1      
iter:   8  13:30:39  -6.30  -4.65  -449.576713    2      1      
iter:   9  13:33:47  -6.49  -4.73  -449.576452    2      1      
iter:  10  13:36:54  -7.08  -4.92  -449.576551    2      1      
iter:  11  13:40:24  -7.24  -5.02  -449.576513    2      1      
iter:  12  13:44:06  -7.65  -5.20  -449.576564    2      1      

Converged after 12 iterations.

Dipole moment: (-61.651710, -42.674901, -0.148674) |e|*Ang

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

Kinetic:       +763.115817
Potential:     -725.641142
External:        +0.000000
XC:            -505.943573
Entropy (-ST):   -0.244811
Local:          +19.014738
--------------------------
Free energy:   -449.698969
Extrapolated:  -449.576564

Fermi level: -6.57815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.90886    0.21437
  0   316     -6.90841    0.21434
  0   317     -6.67856    0.16264
  0   318     -6.52768    0.08365

  1   315     -6.92754    0.43134
  1   316     -6.90804    0.42862
  1   317     -6.54846    0.18947
  1   318     -6.25219    0.01644



Forces in eV/Ang:
  0 O    -0.00004    0.00217    1.43807
  1 Sn    0.00001    0.00477   -2.49425
  2 Sn    0.00001    0.01014    1.37835
  3 O    -2.38338   -0.00069   -0.69089
  4 O     2.38338   -0.00068   -0.69085
  5 O     0.00004   -0.00774    0.07915
  6 O     0.00001   -0.00289    0.41842
  7 Sn   -0.00009   -0.01014    0.60873
  8 Sn    0.00089    0.00489    0.25584
  9 O    -0.92320    0.06446    0.07181
 10 O     0.92335    0.06492    0.07192
 11 O    -0.00086   -0.01295   -0.20239
 12 O    -0.00070   -0.00099    0.10097
 13 Sn   -0.01274    0.05383   -0.09995
 14 Sn   -0.00051    0.00782   -1.10309
 15 O    -0.16223    0.16687    0.13119
 16 O     0.15371    0.16367    0.13240
 17 O     0.04805   -0.00570   -0.26015
 18 O    -0.03643   -0.00229    2.01454
 19 Sn    0.48690   -1.02158    0.48086
 20 Ir   -0.29561    0.01622    0.44932
 21 O     0.53971    0.31818    0.24894
 22 O    -0.31161   -0.16978   -0.25749
 23 O    -1.18441   -0.00707   -2.68368
 24 O    -0.00002    0.00033    1.40153
 25 Sn    0.00001   -0.01628   -2.45643
 26 Sn   -0.00001   -0.00124    1.33475
 27 O    -2.40565   -0.02198   -0.70822
 28 O     2.40566   -0.02199   -0.70818
 29 O    -0.00000    0.00058    0.03919
 30 O     0.00008    0.00196    0.46518
 31 Sn   -0.00006   -0.00638    0.61668
 32 Sn   -0.00005   -0.08080   -0.03088
 33 O    -0.98253   -0.07477    0.07178
 34 O     0.98267   -0.07522    0.07186
 35 O    -0.00059   -0.08609   -0.37220
 36 O    -0.00083   -0.05726    0.13120
 37 Sn   -0.01355   -0.02739   -0.09081
 38 Sn    0.00572    0.14825   -0.16017
 39 O    -0.15996   -0.16772    0.12463
 40 O     0.15036   -0.16497    0.12639
 41 O     0.01182   -0.00632    0.08421
 42 O    -0.00409   -0.15796    0.07236
 43 Sn    0.48144    1.06574    0.42291
 44 Sn   -0.10162    0.10668   -0.00356
 45 O     0.54583   -0.33768    0.24879
 46 O    -0.33061    0.14761   -0.23633
 47 O    -0.03720   -0.31649   -0.00633
 48 O    -0.00002   -0.00244    1.44101
 49 Sn    0.00000    0.01148   -2.46017
 50 Sn   -0.00001   -0.00872    1.37387
 51 O    -2.40511    0.02275   -0.70737
 52 O     2.40512    0.02275   -0.70737
 53 O    -0.00000    0.00609    0.08990
 54 O     0.00008    0.00114    0.41506
 55 Sn   -0.00007    0.01834    0.64680
 56 Sn   -0.00004    0.05942    0.00462
 57 O    -0.98658   -0.01210    0.10015
 58 O     0.98615   -0.01210    0.10006
 59 O    -0.00058    0.05263   -0.28275
 60 O    -0.00085    0.04043    0.12545
 61 Sn    0.00189    0.00149   -0.11243
 62 Sn    0.00550   -0.16091   -0.14920
 63 O    -0.00766    0.00283    0.03728
 64 O     0.01063    0.00281    0.03677
 65 O     0.01181    0.00881    0.08371
 66 O    -0.00352    0.16016    0.05212
 67 Sn    0.00001    0.00357   -0.14730
 68 Sn   -0.09947   -0.09098    0.00088
 69 O     0.00445   -0.00484   -0.01556
 70 O    -0.02075   -0.00457   -0.00873
 71 O    -0.03703    0.29454    0.00124
 72 N     0.13307    0.01839   -0.02938
 73 N     0.33745    0.05345    0.05982

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.514746    1.602801   24.481203    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.994445    1.603857   24.243864    ( 0.0000,  0.0000,  0.0000)
  73 N      2.150636    1.604862   25.034312    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:16:49  -2.62   +inf  -449.532138    3      1      
iter:   2  14:20:34  -3.50  -3.30  -449.540371    3      1      
iter:   3  14:24:09  -4.03  -3.40  -449.534464    3      1      
iter:   4  14:27:46  -3.89  -3.50  -449.527528    3      1      
iter:   5  14:31:23  -3.95  -3.67  -449.529436    3      1      
iter:   6  14:35:00  -4.29  -3.80  -449.527532    3      1      
iter:   7  14:38:33  -4.75  -4.04  -449.528511    3      1      
iter:   8  14:41:41  -5.43  -4.15  -449.527781    2      1      
iter:   9  14:44:50  -5.74  -4.25  -449.527002    2      1      
iter:  10  14:47:56  -6.11  -4.46  -449.526923    2      1      
iter:  11  14:50:55  -6.37  -4.53  -449.527180    2      1      
iter:  12  14:54:21  -6.74  -4.84  -449.527201    2      1      
iter:  13  14:57:53  -6.85  -4.89  -449.527137    2      1      
iter:  14  15:01:26  -7.23  -5.16  -449.527188    2      1      
iter:  15  15:04:59  -7.59  -5.26  -449.527162    2      1      

Converged after 15 iterations.

Dipole moment: (-61.489445, -42.695218, -0.122243) |e|*Ang

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

Kinetic:       +763.079931
Potential:     -725.489915
External:        +0.000000
XC:            -506.012177
Entropy (-ST):   -0.240105
Local:          +19.015052
--------------------------
Free energy:   -449.647214
Extrapolated:  -449.527162

Fermi level: -6.55406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.88669    0.21452
  0   316     -6.88624    0.21448
  0   317     -6.67159    0.16980
  0   318     -6.50430    0.08402

  1   315     -6.90550    0.43160
  1   316     -6.88580    0.42890
  1   317     -6.52637    0.19166
  1   318     -6.23214    0.01709



Forces in eV/Ang:
  0 O    -0.00004    0.00217    1.44010
  1 Sn    0.00001    0.00477   -2.50026
  2 Sn    0.00001    0.01014    1.37242
  3 O    -2.38348   -0.00067   -0.68890
  4 O     2.38348   -0.00066   -0.68886
  5 O     0.00004   -0.00774    0.08493
  6 O     0.00001   -0.00289    0.42505
  7 Sn   -0.00011   -0.01033    0.59921
  8 Sn    0.00096    0.00489    0.24415
  9 O    -0.92261    0.06430    0.07527
 10 O     0.92277    0.06481    0.07541
 11 O    -0.00092   -0.01296   -0.19419
 12 O    -0.00066   -0.00106    0.10764
 13 Sn   -0.01330    0.05061   -0.11274
 14 Sn   -0.00003    0.00792   -1.13505
 15 O    -0.16423    0.16721    0.13620
 16 O     0.15554    0.16437    0.13802
 17 O     0.04948   -0.00541   -0.25087
 18 O    -0.03571   -0.00193    2.04029
 19 Sn    0.48499   -1.09431    0.38467
 20 Ir   -0.35537    0.01332    0.53319
 21 O     0.55118    0.32120    0.25809
 22 O    -0.33478   -0.19584   -0.26636
 23 O    -1.00297   -0.02475   -2.45558
 24 O    -0.00002    0.00032    1.40357
 25 Sn    0.00001   -0.01629   -2.46245
 26 Sn   -0.00001   -0.00123    1.32891
 27 O    -2.40576   -0.02199   -0.70623
 28 O     2.40576   -0.02200   -0.70619
 29 O    -0.00000    0.00056    0.04492
 30 O     0.00008    0.00195    0.47165
 31 Sn   -0.00008   -0.00618    0.60717
 32 Sn   -0.00005   -0.08066   -0.04201
 33 O    -0.98194   -0.07461    0.07525
 34 O     0.98209   -0.07510    0.07535
 35 O    -0.00064   -0.08627   -0.36462
 36 O    -0.00084   -0.05739    0.13869
 37 Sn   -0.01435   -0.02424   -0.10372
 38 Sn    0.00619    0.15010   -0.17550
 39 O    -0.16216   -0.16796    0.12961
 40 O     0.15206   -0.16568    0.13209
 41 O     0.01235   -0.00550    0.09377
 42 O    -0.00500   -0.15989    0.08768
 43 Sn    0.47885    1.13872    0.32391
 44 Sn   -0.10656    0.10481   -0.01377
 45 O     0.55608   -0.34242    0.25779
 46 O    -0.35501    0.17292   -0.24301
 47 O    -0.03615   -0.33743    0.00837
 48 O    -0.00002   -0.00244    1.44305
 49 Sn    0.00000    0.01147   -2.46620
 50 Sn   -0.00001   -0.00873    1.36802
 51 O    -2.40520    0.02275   -0.70539
 52 O     2.40521    0.02275   -0.70540
 53 O    -0.00000    0.00611    0.09563
 54 O     0.00009    0.00115    0.42153
 55 Sn   -0.00007    0.01833    0.63738
 56 Sn   -0.00004    0.05930   -0.00650
 57 O    -0.98617   -0.01209    0.10364
 58 O     0.98572   -0.01210    0.10353
 59 O    -0.00062    0.05280   -0.27514
 60 O    -0.00086    0.04053    0.13291
 61 Sn    0.00199    0.00157   -0.12291
 62 Sn    0.00591   -0.16278   -0.16428
 63 O    -0.00895    0.00280    0.04165
 64 O     0.01195    0.00277    0.04105
 65 O     0.01231    0.00786    0.09300
 66 O    -0.00428    0.16174    0.06687
 67 Sn    0.00073    0.00424   -0.17594
 68 Sn   -0.10389   -0.08808   -0.00907
 69 O     0.01028   -0.00513   -0.01126
 70 O    -0.02558   -0.00478   -0.00472
 71 O    -0.03593    0.31403    0.01558
 72 N     0.19024    0.07234   -0.12910
 73 N     0.05400   -0.03992   -0.00809

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.526154    1.601789   24.493560    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.977445    1.603786   24.241214    ( 0.0000,  0.0000,  0.0000)
  73 N      2.123467    1.606805   25.025635    ( 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  15:36:57  -2.62   +inf  -449.496288    3      1      
iter:   2  15:40:21  -3.48  -3.40  -449.496265    3      1      
iter:   3  15:43:46  -3.77  -3.47  -449.487976    3      1      
iter:   4  15:47:09  -4.03  -3.51  -449.490119    3      1      
iter:   5  15:50:34  -4.08  -3.66  -449.487416    3      1      
iter:   6  15:53:57  -4.05  -3.86  -449.488364    2      1      
iter:   7  15:57:20  -4.84  -4.03  -449.487501    2      1      
iter:   8  16:00:45  -5.43  -4.21  -449.487266    2      1      
iter:   9  16:04:10  -5.57  -4.26  -449.486261    2      1      
iter:  10  16:07:19  -6.10  -4.43  -449.486730    2      1      
iter:  11  16:10:17  -6.38  -4.57  -449.486528    2      1      
iter:  12  16:13:15  -6.65  -4.67  -449.486768    2      1      
iter:  13  16:16:14  -6.92  -4.79  -449.486662    2      1      
iter:  14  16:19:13  -6.70  -4.93  -449.486712    2      1      
iter:  15  16:22:20  -7.08  -5.03  -449.486775    2      1      
iter:  16  16:25:47  -7.34  -5.16  -449.486695    2      1      
iter:  17  16:29:14  -8.02  -5.34  -449.486701    2      1      

Converged after 17 iterations.

Dipole moment: (-61.343098, -42.719251, -0.093262) |e|*Ang

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

Kinetic:       +763.093115
Potential:     -725.372571
External:        +0.000000
XC:            -506.103813
Entropy (-ST):   -0.235498
Local:          +19.014317
--------------------------
Free energy:   -449.604450
Extrapolated:  -449.486701

Fermi level: -6.52746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -6.86257    0.21470
  0   316     -6.86211    0.21466
  0   317     -6.66454    0.17722
  0   318     -6.48009    0.08528

  1   315     -6.88148    0.43192
  1   316     -6.86163    0.42926
  1   317     -6.50333    0.19554
  1   318     -6.20966    0.01778



Forces in eV/Ang:
  0 O    -0.00004    0.00218    1.44187
  1 Sn    0.00001    0.00478   -2.50605
  2 Sn    0.00001    0.01014    1.36695
  3 O    -2.38321   -0.00066   -0.68730
  4 O     2.38321   -0.00065   -0.68726
  5 O     0.00004   -0.00774    0.09001
  6 O     0.00002   -0.00289    0.43105
  7 Sn   -0.00014   -0.01053    0.59004
  8 Sn    0.00103    0.00490    0.23234
  9 O    -0.92222    0.06427    0.07845
 10 O     0.92239    0.06482    0.07862
 11 O    -0.00097   -0.01297   -0.18630
 12 O    -0.00065   -0.00113    0.11546
 13 Sn   -0.01418    0.04619   -0.12589
 14 Sn    0.00074    0.00799   -1.16620
 15 O    -0.16533    0.16716    0.14145
 16 O     0.15653    0.16463    0.14368
 17 O     0.04898   -0.00531   -0.23537
 18 O    -0.03465   -0.00158    2.06234
 19 Sn    0.47586   -1.16675    0.28268
 20 Ir   -0.40233    0.01097    0.61239
 21 O     0.56159    0.32452    0.26925
 22 O    -0.35868   -0.22342   -0.27602
 23 O    -0.79280   -0.00315   -2.26374
 24 O    -0.00002    0.00033    1.40534
 25 Sn    0.00001   -0.01630   -2.46822
 26 Sn   -0.00001   -0.00122    1.32351
 27 O    -2.40548   -0.02201   -0.70463
 28 O     2.40549   -0.02202   -0.70459
 29 O    -0.00000    0.00052    0.04995
 30 O     0.00009    0.00191    0.47747
 31 Sn   -0.00009   -0.00596    0.59801
 32 Sn   -0.00005   -0.08041   -0.05288
 33 O    -0.98156   -0.07458    0.07843
 34 O     0.98172   -0.07511    0.07856
 35 O    -0.00070   -0.08647   -0.35737
 36 O    -0.00084   -0.05739    0.14590
 37 Sn   -0.01551   -0.01986   -0.11703
 38 Sn    0.00672    0.15168   -0.19121
 39 O    -0.16345   -0.16781    0.13485
 40 O     0.15290   -0.16593    0.13783
 41 O     0.01272   -0.00521    0.10374
 42 O    -0.00579   -0.16174    0.10310
 43 Sn    0.46926    1.21101    0.22029
 44 Sn   -0.11075    0.10369   -0.02324
 45 O     0.56522   -0.34757    0.26873
 46 O    -0.38003    0.19938   -0.25030
 47 O    -0.03518   -0.35981    0.02491
 48 O    -0.00002   -0.00245    1.44480
 49 Sn    0.00000    0.01148   -2.47195
 50 Sn   -0.00001   -0.00874    1.36262
 51 O    -2.40491    0.02275   -0.70381
 52 O     2.40492    0.02275   -0.70382
 53 O    -0.00000    0.00614    0.10066
 54 O     0.00009    0.00118    0.42735
 55 Sn   -0.00006    0.01834    0.62833
 56 Sn   -0.00003    0.05907   -0.01737
 57 O    -0.98584   -0.01209    0.10678
 58 O     0.98538   -0.01209    0.10667
 59 O    -0.00067    0.05298   -0.26788
 60 O    -0.00086    0.04048    0.14009
 61 Sn    0.00197    0.00167   -0.13373
 62 Sn    0.00637   -0.16434   -0.17975
 63 O    -0.01022    0.00276    0.04624
 64 O     0.01324    0.00272    0.04551
 65 O     0.01265    0.00743    0.10269
 66 O    -0.00493    0.16325    0.08180
 67 Sn    0.00121    0.00490   -0.20495
 68 Sn   -0.10753   -0.08589   -0.01828
 69 O     0.01630   -0.00540   -0.00617
 70 O    -0.03061   -0.00499   -0.00005
 71 O    -0.03492    0.33500    0.03172
 72 N     0.33000    0.12395   -0.13426
 73 N    -0.13783   -0.05461   -0.14070

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
            O                     
                                  
          O  N      Sn            
         O Sn  NO     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      0.537803    1.600921   24.506606    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.837181   17.514788    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229779   18.879706    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.870162   18.930391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329336    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471819    3.242320   18.890209    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.900891   20.138322    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.873605   21.012553    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.217438   22.445058    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.870770   22.162108    ( 0.0000,  0.0000,  0.0000)
  45 O      4.647322    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  46 O      2.153833    3.223419   22.363876    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.830708   23.672116    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.138761   17.515815    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488311   18.765747    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116701   18.931150    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327768    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473387    6.491488   18.856108    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.084294   20.137897    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.103102   21.015123    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.483034   22.497716    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.110887   22.161595    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663874    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137281    6.491962   22.474950    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.132614   23.674755    ( 0.0000,  0.0000,  0.0000)
  72 N      2.959784    1.604004   24.238621    ( 0.0000,  0.0000,  0.0000)
  73 N      2.094882    1.609154   25.016118    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:59:02  -2.58   +inf  -449.473018    3      1      
iter:   2  17:02:32  -3.42  -3.39  -449.465514    2      1      
iter:   3  17:05:55  -3.70  -3.44  -449.463897    3      1      
