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

User:   hao@node056.cluster
Date:   Sun Jan 16 21:20:37 2022
Arch:   x86_64
Pid:    78418
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  120

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Sn as LCAO basis

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: -4137586.945106

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 127.62 MiB
  Calculator: 845.13 MiB
    Density: 52.08 MiB
      Arrays: 12.58 MiB
      Localized functions: 34.73 MiB
      Mixer: 4.77 MiB
    Hamiltonian: 10.76 MiB
      Arrays: 8.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 2.53 MiB
    Wavefunctions: 782.29 MiB
      Arrays psit_nG: 373.82 MiB
      Eigensolver: 402.04 MiB
      Projections: 1.10 MiB
      Projectors: 5.32 MiB

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

Number of atoms: 76
Number of atomic orbitals: 424
Number of bands in calculation: 392
Bands to converge: occupied states only
Number of valence electrons: 646

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.939531   24.765692    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.942133   26.551525    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.868915   27.226287    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.031131   25.208618    ( 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  21:23:16  +1.06   +inf  -536.500628    3      1      
iter:   2  21:25:15  -0.10  -0.89  -513.740175    5      1      
iter:   3  21:27:14  +0.04  -0.94  -470.261566    6      1      
iter:   4  21:29:15  +0.24  -1.14  -459.607432    33     1      
iter:   5  21:31:14  -0.85  -1.33  -458.642168    34     1      
iter:   6  21:33:14  -0.76  -1.35  -474.224309    35     1      
iter:   7  21:35:15  -1.53  -1.35  -476.708839    4      1      
iter:   8  21:37:15  -1.10  -1.33  -461.061285    31     1      
iter:   9  21:39:15  -2.04  -1.55  -461.340075    4      1      
iter:  10  21:41:16  -1.18  -1.59  -458.749917    4      1      
iter:  11  21:43:16  -1.44  -1.65  -458.997693    3      1      
iter:  12  21:45:17  -1.59  -1.79  -459.257917    4      1      
iter:  13  21:47:17  -2.24  -2.06  -459.116244    3      1      
iter:  14  21:49:18  -2.07  -2.15  -458.755545    3      1      
iter:  15  21:51:17  -1.96  -2.25  -458.843982    4      1      
iter:  16  21:53:14  -2.32  -2.40  -458.683299    4      1      
iter:  17  21:55:08  -2.75  -2.42  -458.728533    3      1      
iter:  18  21:57:03  -2.78  -2.41  -458.576515    4      1      
iter:  19  21:58:58  -2.36  -2.50  -458.873076    3      1      
iter:  20  22:00:53  -2.48  -2.49  -458.710526    3      1      
iter:  21  22:02:50  -3.53  -2.54  -458.762375    3      1      
iter:  22  22:04:47  -2.86  -2.53  -458.615066    3      1      
iter:  23  22:06:44  -2.67  -2.55  -458.693410    4      1      
iter:  24  22:08:41  -2.24  -2.53  -458.639430    4      1      
iter:  25  22:10:37  -2.08  -2.40  -458.678713    4      1      
iter:  26  22:12:33  -3.03  -2.64  -458.588344    3      1      
iter:  27  22:14:30  -2.89  -2.89  -458.521964    4      1      
iter:  28  22:16:26  -3.72  -3.05  -458.554102    3      1      
iter:  29  22:18:23  -4.18  -3.14  -458.536633    3      1      
iter:  30  22:20:19  -4.27  -3.38  -458.529021    2      1      
iter:  31  22:22:15  -4.69  -3.41  -458.540231    3      1      
iter:  32  22:24:12  -4.74  -3.52  -458.533022    3      1      
iter:  33  22:26:09  -4.85  -3.69  -458.534227    2      1      
iter:  34  22:28:06  -5.49  -3.76  -458.535752    2      1      
iter:  35  22:30:02  -5.76  -3.86  -458.535346    2      1      
iter:  36  22:32:00  -5.96  -3.94  -458.535853    2      1      
iter:  37  22:33:57  -6.27  -4.10  -458.535833    2      1      
iter:  38  22:35:55  -6.29  -4.15  -458.535702    2      1      
iter:  39  22:37:52  -6.43  -4.29  -458.535822    2      1      
iter:  40  22:39:48  -6.59  -4.54  -458.535816    2      1      
iter:  41  22:41:45  -7.24  -4.72  -458.535806    2      1      
iter:  42  22:43:34  -7.39  -4.78  -458.535784    2      1      
iter:  43  22:45:22  -7.39  -4.96  -458.535820    2      1      
iter:  44  22:47:10  -7.92  -5.06  -458.535812    2      1      

Converged after 44 iterations.

Dipole moment: (-61.872700, -42.671353, 0.658154) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.501859
Potential:     -771.237304
External:        +0.000000
XC:            -521.565364
Entropy (-ST):   -0.182722
Local:          +19.856358
--------------------------
Free energy:   -458.627173
Extrapolated:  -458.535812

Fermi level: -5.94280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.24685    0.21208
  0   322     -6.24635    0.21203
  0   323     -5.90668    0.09126
  0   324     -5.66803    0.01338

  1   321     -6.26279    0.42704
  1   322     -6.24707    0.42421
  1   323     -5.66802    0.02676
  1   324     -5.54590    0.00824



Forces in eV/Ang:
  0 O    -0.00000    0.00150    1.36691
  1 Sn   -0.00000    0.00153   -2.32892
  2 Sn   -0.00000    0.01381    1.54919
  3 O    -2.38685   -0.00034   -0.74277
  4 O     2.38685   -0.00034   -0.74277
  5 O     0.00000   -0.01520   -0.06448
  6 O     0.00000   -0.01481    0.25423
  7 Sn    0.00000   -0.00221    0.80763
  8 Sn   -0.00000    0.13607    0.30621
  9 O    -0.92049    0.01495    0.02099
 10 O     0.92049    0.01495    0.02099
 11 O    -0.00000    0.01930   -0.44068
 12 O    -0.00000    0.00512    0.16947
 13 Sn   -0.00000    0.01745   -0.26762
 14 Sn    0.00000   -0.00096   -0.14890
 15 O     0.04857   -0.00182    0.05727
 16 O    -0.04857   -0.00182    0.05727
 17 O    -0.00000    0.05659    0.29274
 18 O    -0.00000    0.06447   -0.01180
 19 Sn   -0.00000    0.04042    0.39826
 20 Sn    0.00000   -0.45772   -0.95629
 21 O    -0.19488    0.05755    0.13803
 22 O     0.19488    0.05755    0.13803
 23 O    -0.00000    0.14806   -0.12892
 24 O    -0.00000    0.00004    1.32394
 25 Sn    0.00000   -0.00578   -2.28217
 26 Sn    0.00000   -0.00058    1.52422
 27 O    -2.40911   -0.02528   -0.76282
 28 O     2.40911   -0.02528   -0.76282
 29 O    -0.00000    0.00163   -0.12777
 30 O    -0.00000    0.00199    0.28131
 31 Sn   -0.00000    0.02200    0.83904
 32 Sn    0.00000   -0.02342    0.46091
 33 O    -0.95816    0.03189   -0.03482
 34 O     0.95816    0.03189   -0.03482
 35 O    -0.00000    0.01033   -0.43923
 36 O     0.00000   -0.00189    0.16152
 37 Sn    0.00000   -0.00947   -0.31247
 38 Sn   -0.00000    0.01313   -0.18198
 39 O     0.05834    0.00321    0.06933
 40 O    -0.05834    0.00321    0.06933
 41 O     0.00000   -0.00174    0.37115
 42 O    -0.00000    0.01470    0.02409
 43 Sn    0.00000   -0.05006    0.16038
 44 Sn    0.00000   -0.33115   -2.41954
 45 O    -0.36142    0.43470    0.27608
 46 O     0.36142    0.43470    0.27608
 47 O     0.00000   -0.00188   -0.08239
 48 O     0.00000   -0.00159    1.36784
 49 Sn   -0.00000    0.00426   -2.28399
 50 Sn    0.00000   -0.01339    1.54752
 51 O    -2.40890    0.02554   -0.76244
 52 O     2.40890    0.02554   -0.76244
 53 O    -0.00000    0.01423   -0.06075
 54 O    -0.00000    0.01217    0.25389
 55 Sn    0.00000   -0.02163    0.84151
 56 Sn    0.00000   -0.10314    0.25676
 57 O    -0.96659   -0.03324   -0.02134
 58 O     0.96659   -0.03324   -0.02134
 59 O    -0.00000    0.00930   -0.45339
 60 O     0.00000   -0.00232    0.16402
 61 Sn   -0.00000    0.00751   -0.32223
 62 Sn    0.00000   -0.00341   -0.20059
 63 O     0.04662   -0.00327    0.07598
 64 O    -0.04662   -0.00327    0.07598
 65 O     0.00000   -0.06766    0.33689
 66 O     0.00000   -0.10312    0.00965
 67 Sn    0.00000   -0.00271    0.26408
 68 Sn   -0.00000    0.59894   -0.38112
 69 O    -0.62386   -0.76524    0.57143
 70 O     0.62386   -0.76524    0.57143
 71 O     0.00000   -0.15922   -0.21075
 72 N    -0.00000    0.59522   -0.24012
 73 N     0.00000   -0.17497    0.20920
 74 O     0.00000   -0.12761    0.16993
 75 O    -0.00000    0.56130    0.79855

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.936692   24.766546    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.942173   26.552398    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.869603   27.228142    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.031050   25.211050    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:51:07  -4.10   +inf  -458.516368    3      1      
iter:   2  22:53:02  -4.24  -3.20  -458.550038    3      1      
iter:   3  22:54:57  -5.07  -3.43  -458.536995    3      1      
iter:   4  22:56:52  -4.80  -3.84  -458.533016    3      1      
iter:   5  22:58:48  -5.36  -4.16  -458.535825    2      1      
iter:   6  23:00:44  -5.60  -4.32  -458.535924    2      1      
iter:   7  23:02:40  -5.89  -4.43  -458.535130    2      1      
iter:   8  23:04:37  -6.15  -4.56  -458.535380    2      1      
iter:   9  23:06:33  -6.58  -4.87  -458.535381    1      1      
iter:  10  23:08:30  -6.87  -4.92  -458.535263    2      1      
iter:  11  23:10:21  -7.28  -5.11  -458.535240    2      1      
iter:  12  23:12:10  -7.81  -5.21  -458.535247    2      1      

Converged after 12 iterations.

Dipole moment: (-61.872756, -42.671455, 0.649664) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.964397
Potential:     -770.785758
External:        +0.000000
XC:            -521.465093
Entropy (-ST):   -0.183786
Local:          +19.843101
--------------------------
Free energy:   -458.627140
Extrapolated:  -458.535247

Fermi level: -5.94981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.25362    0.21206
  0   322     -6.25311    0.21201
  0   323     -5.91308    0.09093
  0   324     -5.67656    0.01357

  1   321     -6.26955    0.42699
  1   322     -6.25385    0.42416
  1   323     -5.67655    0.02714
  1   324     -5.55252    0.00821



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.36691
  1 Sn   -0.00000    0.00153   -2.33100
  2 Sn   -0.00000    0.01379    1.55383
  3 O    -2.38614   -0.00034   -0.74262
  4 O     2.38614   -0.00034   -0.74262
  5 O     0.00000   -0.01523   -0.06537
  6 O     0.00000   -0.01478    0.25379
  7 Sn    0.00000   -0.00223    0.80842
  8 Sn   -0.00000    0.13605    0.30692
  9 O    -0.92055    0.01496    0.02062
 10 O     0.92055    0.01496    0.02062
 11 O    -0.00000    0.01931   -0.44159
 12 O    -0.00000    0.00509    0.16869
 13 Sn   -0.00000    0.01731   -0.26685
 14 Sn    0.00000   -0.00082   -0.14771
 15 O     0.04841   -0.00168    0.05669
 16 O    -0.04841   -0.00168    0.05669
 17 O    -0.00000    0.05664    0.29199
 18 O    -0.00000    0.06464   -0.01237
 19 Sn   -0.00000    0.04049    0.39894
 20 Sn    0.00000   -0.45706   -0.95439
 21 O    -0.19440    0.05808    0.13712
 22 O     0.19440    0.05808    0.13712
 23 O    -0.00000    0.14792   -0.12995
 24 O    -0.00000    0.00005    1.32396
 25 Sn    0.00000   -0.00576   -2.28424
 26 Sn    0.00000   -0.00058    1.52884
 27 O    -2.40838   -0.02530   -0.76265
 28 O     2.40838   -0.02530   -0.76265
 29 O    -0.00000    0.00163   -0.12863
 30 O    -0.00000    0.00199    0.28088
 31 Sn   -0.00000    0.02201    0.83986
 32 Sn    0.00000   -0.02340    0.46170
 33 O    -0.95823    0.03188   -0.03518
 34 O     0.95823    0.03188   -0.03518
 35 O    -0.00000    0.01031   -0.44016
 36 O     0.00000   -0.00191    0.16065
 37 Sn    0.00000   -0.00936   -0.31171
 38 Sn   -0.00000    0.01321   -0.18027
 39 O     0.05831    0.00301    0.06871
 40 O    -0.05831    0.00301    0.06871
 41 O     0.00000   -0.00196    0.36998
 42 O    -0.00000    0.01437    0.02186
 43 Sn    0.00000   -0.04785    0.16313
 44 Sn    0.00000   -0.32968   -2.39492
 45 O    -0.36181    0.43535    0.27460
 46 O     0.36181    0.43535    0.27460
 47 O     0.00000   -0.00276   -0.08530
 48 O     0.00000   -0.00169    1.36782
 49 Sn   -0.00000    0.00425   -2.28605
 50 Sn    0.00000   -0.01337    1.55218
 51 O    -2.40817    0.02555   -0.76228
 52 O     2.40817    0.02555   -0.76228
 53 O    -0.00000    0.01426   -0.06163
 54 O    -0.00000    0.01214    0.25344
 55 Sn    0.00000   -0.02163    0.84234
 56 Sn    0.00000   -0.10314    0.25749
 57 O    -0.96664   -0.03324   -0.02171
 58 O     0.96664   -0.03324   -0.02171
 59 O    -0.00000    0.00931   -0.45435
 60 O     0.00000   -0.00228    0.16311
 61 Sn   -0.00000    0.00756   -0.32114
 62 Sn    0.00000   -0.00361   -0.19943
 63 O     0.04661   -0.00322    0.07530
 64 O    -0.04661   -0.00322    0.07530
 65 O     0.00000   -0.06747    0.33579
 66 O     0.00000   -0.10285    0.00852
 67 Sn    0.00000   -0.00481    0.26621
 68 Sn   -0.00000    0.59741   -0.37915
 69 O    -0.62312   -0.76475    0.56888
 70 O     0.62312   -0.76475    0.56888
 71 O     0.00000   -0.15807   -0.21234
 72 N    -0.00000    0.80749   -0.13600
 73 N     0.00000   -0.09610    0.28421
 74 O     0.00000   -0.22436    0.09683
 75 O    -0.00000    0.35295    0.69217

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.933458   24.769046    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.942944   26.554766    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.869964   27.230984    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.029097   25.214774    ( 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  23:19:32  -3.98   +inf  -458.525366    3      1      
iter:   2  23:21:27  -4.68  -3.59  -458.538628    3      1      
iter:   3  23:23:24  -5.33  -3.85  -458.534524    3      1      
iter:   4  23:25:19  -5.24  -4.15  -458.534018    3      1      
iter:   5  23:27:14  -5.82  -4.48  -458.535310    2      1      
iter:   6  23:29:11  -5.97  -4.52  -458.534754    2      1      
iter:   7  23:31:07  -6.60  -4.71  -458.534826    2      1      
iter:   8  23:33:04  -6.40  -4.77  -458.534702    2      1      
iter:   9  23:34:59  -7.11  -5.14  -458.534685    2      1      
iter:  10  23:36:58  -7.47  -5.24  -458.534666    2      1      

Converged after 10 iterations.

Dipole moment: (-61.872789, -42.671489, 0.647346) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.780019
Potential:     -770.641031
External:        +0.000000
XC:            -521.427388
Entropy (-ST):   -0.184041
Local:          +19.845753
--------------------------
Free energy:   -458.626687
Extrapolated:  -458.534666

Fermi level: -5.95186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.25563    0.21206
  0   322     -6.25514    0.21201
  0   323     -5.91503    0.09088
  0   324     -5.67894    0.01362

  1   321     -6.27157    0.42699
  1   322     -6.25587    0.42416
  1   323     -5.67893    0.02723
  1   324     -5.55445    0.00820



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.36704
  1 Sn   -0.00000    0.00152   -2.33127
  2 Sn   -0.00000    0.01379    1.55299
  3 O    -2.38633   -0.00034   -0.74309
  4 O     2.38633   -0.00034   -0.74309
  5 O     0.00000   -0.01523   -0.06574
  6 O     0.00000   -0.01478    0.25347
  7 Sn    0.00000   -0.00223    0.80836
  8 Sn   -0.00000    0.13605    0.30696
  9 O    -0.92063    0.01497    0.02041
 10 O     0.92063    0.01497    0.02041
 11 O    -0.00000    0.01930   -0.44177
 12 O    -0.00000    0.00510    0.16856
 13 Sn   -0.00000    0.01723   -0.26674
 14 Sn    0.00000   -0.00081   -0.14782
 15 O     0.04841   -0.00168    0.05662
 16 O    -0.04841   -0.00168    0.05662
 17 O    -0.00000    0.05672    0.29214
 18 O    -0.00000    0.06475   -0.01240
 19 Sn   -0.00000    0.04015    0.39925
 20 Sn    0.00000   -0.45703   -0.95430
 21 O    -0.19393    0.05799    0.13668
 22 O     0.19393    0.05799    0.13668
 23 O    -0.00000    0.14767   -0.13077
 24 O    -0.00000    0.00005    1.32409
 25 Sn    0.00000   -0.00577   -2.28450
 26 Sn    0.00000   -0.00058    1.52802
 27 O    -2.40858   -0.02530   -0.76313
 28 O     2.40858   -0.02530   -0.76313
 29 O    -0.00000    0.00163   -0.12903
 30 O    -0.00000    0.00199    0.28057
 31 Sn   -0.00000    0.02202    0.83978
 32 Sn    0.00000   -0.02340    0.46180
 33 O    -0.95831    0.03188   -0.03540
 34 O     0.95831    0.03188   -0.03540
 35 O    -0.00000    0.01031   -0.44039
 36 O     0.00000   -0.00191    0.16044
 37 Sn    0.00000   -0.00924   -0.31163
 38 Sn   -0.00000    0.01321   -0.17981
 39 O     0.05834    0.00300    0.06866
 40 O    -0.05834    0.00300    0.06866
 41 O     0.00000   -0.00205    0.36994
 42 O    -0.00000    0.01424    0.02128
 43 Sn    0.00000   -0.04611    0.16491
 44 Sn    0.00000   -0.32917   -2.37801
 45 O    -0.36364    0.43832    0.27572
 46 O     0.36364    0.43832    0.27572
 47 O     0.00000   -0.00268   -0.08625
 48 O     0.00000   -0.00168    1.36795
 49 Sn   -0.00000    0.00426   -2.28631
 50 Sn    0.00000   -0.01338    1.55134
 51 O    -2.40837    0.02556   -0.76275
 52 O     2.40837    0.02556   -0.76275
 53 O    -0.00000    0.01426   -0.06200
 54 O    -0.00000    0.01215    0.25312
 55 Sn    0.00000   -0.02165    0.84224
 56 Sn    0.00000   -0.10314    0.25756
 57 O    -0.96673   -0.03324   -0.02194
 58 O     0.96673   -0.03324   -0.02194
 59 O    -0.00000    0.00932   -0.45454
 60 O     0.00000   -0.00228    0.16293
 61 Sn   -0.00000    0.00755   -0.32111
 62 Sn    0.00000   -0.00363   -0.19929
 63 O     0.04662   -0.00321    0.07522
 64 O    -0.04662   -0.00321    0.07522
 65 O     0.00000   -0.06745    0.33577
 66 O     0.00000   -0.10279    0.00867
 67 Sn    0.00000   -0.00594    0.26812
 68 Sn   -0.00000    0.59709   -0.37871
 69 O    -0.62337   -0.76551    0.56923
 70 O     0.62337   -0.76551    0.56923
 71 O     0.00000   -0.15781   -0.21289
 72 N    -0.00000    0.94076   -0.09822
 73 N     0.00000   -0.13657    0.29603
 74 O     0.00000   -0.22624    0.08712
 75 O    -0.00000    0.25172    0.60893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.929085   24.779320    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.945260   26.563738    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.869899   27.239299    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.017772   25.223662    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:45:39  -2.96   +inf  -458.589881    3      1      
iter:   2  23:47:34  -3.69  -3.10  -458.539939    3      1      
iter:   3  23:49:30  -4.30  -3.50  -458.541143    3      1      
iter:   4  23:51:25  -4.26  -3.65  -458.535440    3      1      
iter:   5  23:53:21  -4.83  -3.91  -458.536747    2      1      
iter:   6  23:55:18  -4.92  -3.98  -458.534618    2      1      
iter:   7  23:57:14  -5.13  -4.15  -458.534508    2      1      
iter:   8  23:59:11  -5.28  -4.24  -458.534767    2      1      
iter:   9  00:01:07  -5.89  -4.54  -458.534896    2      1      
iter:  10  00:03:04  -6.31  -4.63  -458.534794    2      1      
iter:  11  00:05:00  -6.49  -4.74  -458.534859    2      1      
iter:  12  00:06:56  -6.98  -4.86  -458.534770    2      1      
iter:  13  00:08:54  -6.97  -4.97  -458.534871    2      1      
iter:  14  00:10:46  -7.49  -5.17  -458.534840    2      1      

Converged after 14 iterations.

Dipole moment: (-61.872955, -42.669012, 0.662926) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.856688
Potential:     -771.501792
External:        +0.000000
XC:            -521.651882
Entropy (-ST):   -0.180997
Local:          +19.852644
--------------------------
Free energy:   -458.625339
Extrapolated:  -458.534840

Fermi level: -5.93830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.24278    0.21212
  0   322     -6.24229    0.21208
  0   323     -5.90443    0.09248
  0   324     -5.66059    0.01302

  1   321     -6.25877    0.42712
  1   322     -6.24299    0.42429
  1   323     -5.66058    0.02603
  1   324     -5.54285    0.00836



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.36752
  1 Sn   -0.00000    0.00153   -2.33390
  2 Sn   -0.00000    0.01379    1.54968
  3 O    -2.38665   -0.00034   -0.74229
  4 O     2.38665   -0.00034   -0.74229
  5 O     0.00000   -0.01523   -0.06321
  6 O     0.00000   -0.01480    0.25629
  7 Sn    0.00000   -0.00222    0.80441
  8 Sn   -0.00000    0.13604    0.30201
  9 O    -0.92061    0.01495    0.02183
 10 O     0.92061    0.01495    0.02183
 11 O    -0.00000    0.01933   -0.43835
 12 O    -0.00000    0.00519    0.17215
 13 Sn   -0.00000    0.01751   -0.27149
 14 Sn    0.00000   -0.00103   -0.15296
 15 O     0.04859   -0.00174    0.05841
 16 O    -0.04859   -0.00174    0.05841
 17 O    -0.00000    0.05757    0.29627
 18 O    -0.00000    0.06622   -0.01069
 19 Sn   -0.00000    0.03968    0.40136
 20 Sn    0.00000   -0.46368   -0.95748
 21 O    -0.19415    0.05767    0.13703
 22 O     0.19415    0.05767    0.13703
 23 O    -0.00000    0.15082   -0.12993
 24 O    -0.00000    0.00005    1.32459
 25 Sn    0.00000   -0.00578   -2.28710
 26 Sn    0.00000   -0.00058    1.52471
 27 O    -2.40890   -0.02529   -0.76232
 28 O     2.40890   -0.02529   -0.76232
 29 O    -0.00000    0.00163   -0.12649
 30 O    -0.00000    0.00199    0.28339
 31 Sn   -0.00000    0.02200    0.83582
 32 Sn    0.00000   -0.02343    0.45680
 33 O    -0.95828    0.03188   -0.03400
 34 O     0.95828    0.03188   -0.03400
 35 O    -0.00000    0.01033   -0.43695
 36 O     0.00000   -0.00190    0.16412
 37 Sn    0.00000   -0.00943   -0.31672
 38 Sn   -0.00000    0.01308   -0.18621
 39 O     0.05832    0.00331    0.07062
 40 O    -0.05832    0.00331    0.07062
 41 O     0.00000   -0.00156    0.37653
 42 O    -0.00000    0.01453    0.02571
 43 Sn    0.00000   -0.05107    0.16292
 44 Sn    0.00000   -0.33144   -2.42319
 45 O    -0.36699    0.44463    0.28295
 46 O     0.36699    0.44463    0.28295
 47 O     0.00000   -0.00252   -0.07973
 48 O     0.00000   -0.00166    1.36843
 49 Sn   -0.00000    0.00427   -2.28892
 50 Sn    0.00000   -0.01338    1.54803
 51 O    -2.40869    0.02555   -0.76195
 52 O     2.40869    0.02555   -0.76195
 53 O    -0.00000    0.01426   -0.05947
 54 O    -0.00000    0.01216    0.25594
 55 Sn    0.00000   -0.02163    0.83825
 56 Sn    0.00000   -0.10312    0.25257
 57 O    -0.96670   -0.03323   -0.02053
 58 O     0.96670   -0.03323   -0.02053
 59 O    -0.00000    0.00928   -0.45112
 60 O     0.00000   -0.00237    0.16663
 61 Sn   -0.00000    0.00743   -0.32659
 62 Sn    0.00000   -0.00328   -0.20461
 63 O     0.04662   -0.00347    0.07722
 64 O    -0.04662   -0.00347    0.07722
 65 O     0.00000   -0.06865    0.34040
 66 O     0.00000   -0.10439    0.00983
 67 Sn    0.00000   -0.00025    0.26653
 68 Sn   -0.00000    0.60633   -0.38387
 69 O    -0.62396   -0.76765    0.57401
 70 O     0.62396   -0.76765    0.57401
 71 O     0.00000   -0.16087   -0.21282
 72 N    -0.00000    0.52627   -0.21510
 73 N     0.00000   -0.44978    0.24385
 74 O     0.00000   -0.02309    0.19003
 75 O    -0.00000    0.71443    0.73288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.920243   24.792652    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.944633   26.575573    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.871637   27.250982    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.006213   25.235049    ( 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  -2.81   +inf  -458.532419    3      1      
iter:   2  00:16:37  -3.75  -3.69  -458.533898    3      1      
iter:   3  00:18:34  -4.08  -3.82  -458.530847    3      1      
iter:   4  00:20:31  -4.58  -3.94  -458.532345    3      1      
iter:   5  00:22:29  -4.88  -4.06  -458.531697    2      1      
iter:   6  00:24:26  -4.88  -4.25  -458.530522    2      1      
iter:   7  00:26:23  -5.43  -4.39  -458.531447    2      1      
iter:   8  00:28:21  -5.78  -4.57  -458.531328    2      1      
iter:   9  00:30:18  -6.18  -4.65  -458.531299    2      1      
iter:  10  00:32:16  -6.69  -4.91  -458.531230    2      1      
iter:  11  00:34:13  -7.11  -4.98  -458.531290    2      1      
iter:  12  00:36:10  -7.17  -5.19  -458.531279    2      1      
iter:  13  00:38:08  -7.36  -5.27  -458.531309    2      1      
iter:  14  00:40:05  -8.08  -5.37  -458.531281    2      1      

Converged after 14 iterations.

Dipole moment: (-61.873223, -42.664544, 0.658132) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.935426
Potential:     -771.561854
External:        +0.000000
XC:            -521.661575
Entropy (-ST):   -0.179801
Local:          +19.846622
--------------------------
Free energy:   -458.621182
Extrapolated:  -458.531281

Fermi level: -5.94185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.24664    0.21215
  0   322     -6.24614    0.21211
  0   323     -5.91003    0.09358
  0   324     -5.66193    0.01275

  1   321     -6.26266    0.42717
  1   322     -6.24683    0.42434
  1   323     -5.66192    0.02549
  1   324     -5.54758    0.00846



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.36859
  1 Sn   -0.00000    0.00153   -2.33591
  2 Sn   -0.00000    0.01379    1.54831
  3 O    -2.38630   -0.00034   -0.74109
  4 O     2.38630   -0.00034   -0.74109
  5 O     0.00000   -0.01523   -0.06075
  6 O     0.00000   -0.01479    0.25910
  7 Sn    0.00000   -0.00223    0.80137
  8 Sn   -0.00000    0.13603    0.29789
  9 O    -0.92050    0.01495    0.02328
 10 O     0.92050    0.01495    0.02328
 11 O    -0.00000    0.01935   -0.43564
 12 O    -0.00000    0.00519    0.17504
 13 Sn   -0.00000    0.01749   -0.27540
 14 Sn    0.00000   -0.00111   -0.15753
 15 O     0.04888   -0.00169    0.05955
 16 O    -0.04888   -0.00169    0.05955
 17 O    -0.00000    0.05867    0.29951
 18 O    -0.00000    0.06804   -0.00983
 19 Sn   -0.00000    0.03922    0.40555
 20 Sn    0.00000   -0.47019   -0.95502
 21 O    -0.19519    0.05794    0.13707
 22 O     0.19519    0.05794    0.13707
 23 O    -0.00000    0.15292   -0.13340
 24 O    -0.00000    0.00005    1.32567
 25 Sn    0.00000   -0.00578   -2.28912
 26 Sn    0.00000   -0.00058    1.52333
 27 O    -2.40855   -0.02529   -0.76113
 28 O     2.40855   -0.02529   -0.76113
 29 O    -0.00000    0.00163   -0.12402
 30 O    -0.00000    0.00199    0.28620
 31 Sn   -0.00000    0.02197    0.83280
 32 Sn    0.00000   -0.02342    0.45272
 33 O    -0.95817    0.03186   -0.03255
 34 O     0.95817    0.03186   -0.03255
 35 O    -0.00000    0.01033   -0.43420
 36 O     0.00000   -0.00190    0.16706
 37 Sn    0.00000   -0.00931   -0.32110
 38 Sn   -0.00000    0.01312   -0.19108
 39 O     0.05854    0.00347    0.07190
 40 O    -0.05854    0.00347    0.07190
 41 O     0.00000   -0.00137    0.38211
 42 O    -0.00000    0.01440    0.02827
 43 Sn    0.00000   -0.05298    0.16479
 44 Sn    0.00000   -0.32984   -2.43305
 45 O    -0.37484    0.45417    0.29054
 46 O     0.37484    0.45417    0.29054
 47 O     0.00000   -0.00224   -0.08023
 48 O     0.00000   -0.00166    1.36950
 49 Sn   -0.00000    0.00426   -2.29093
 50 Sn    0.00000   -0.01337    1.54666
 51 O    -2.40834    0.02555   -0.76076
 52 O     2.40834    0.02555   -0.76076
 53 O    -0.00000    0.01426   -0.05702
 54 O    -0.00000    0.01215    0.25875
 55 Sn    0.00000   -0.02160    0.83524
 56 Sn    0.00000   -0.10312    0.24848
 57 O    -0.96659   -0.03322   -0.01908
 58 O     0.96659   -0.03322   -0.01908
 59 O    -0.00000    0.00927   -0.44840
 60 O     0.00000   -0.00238    0.16945
 61 Sn   -0.00000    0.00736   -0.33093
 62 Sn    0.00000   -0.00324   -0.20892
 63 O     0.04686   -0.00368    0.07853
 64 O    -0.04686   -0.00368    0.07853
 65 O     0.00000   -0.06972    0.34334
 66 O     0.00000   -0.10568    0.00988
 67 Sn   -0.00000    0.00279    0.26798
 68 Sn   -0.00000    0.61433   -0.38476
 69 O    -0.62528   -0.77022    0.57671
 70 O     0.62528   -0.77022    0.57671
 71 O     0.00000   -0.16268   -0.21576
 72 N    -0.00000    0.33735   -0.33754
 73 N     0.00000   -0.34071    0.30609
 74 O     0.00000   -0.17789    0.07682
 75 O    -0.00000    0.96818    0.72919

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.914025   24.794693    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.942502   26.578868    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.872100   27.253271    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.008218   25.237053    ( 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  00:47:44  -3.48   +inf  -458.524896    3      1      
iter:   2  00:49:40  -3.37  -2.76  -458.608954    3      1      
iter:   3  00:51:36  -4.31  -2.93  -458.552631    3      1      
iter:   4  00:53:32  -4.14  -3.30  -458.532726    3      1      
iter:   5  00:55:28  -4.27  -3.70  -458.529705    3      1      
iter:   6  00:57:24  -4.73  -4.03  -458.534221    2      1      
iter:   7  00:59:21  -4.90  -3.89  -458.528796    2      1      
iter:   8  01:01:18  -5.48  -4.18  -458.530426    2      1      
iter:   9  01:03:14  -5.45  -4.27  -458.530277    2      1      
iter:  10  01:05:13  -5.95  -4.61  -458.530310    2      1      
iter:  11  01:07:10  -6.50  -4.69  -458.530218    2      1      
iter:  12  01:09:07  -6.76  -4.82  -458.530151    2      1      
iter:  13  01:11:03  -7.52  -4.93  -458.530151    1      1      

Converged after 13 iterations.

Dipole moment: (-61.873262, -42.666113, 0.643127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.805169
Potential:     -770.653298
External:        +0.000000
XC:            -521.424175
Entropy (-ST):   -0.182201
Local:          +19.833253
--------------------------
Free energy:   -458.621251
Extrapolated:  -458.530151

Fermi level: -5.95456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.25891    0.21211
  0   322     -6.25842    0.21206
  0   323     -5.92116    0.09272
  0   324     -5.67822    0.01319

  1   321     -6.27492    0.42710
  1   322     -6.25911    0.42426
  1   323     -5.67822    0.02637
  1   324     -5.55928    0.00837



Forces in eV/Ang:
  0 O    -0.00000    0.00167    1.36827
  1 Sn   -0.00000    0.00152   -2.33432
  2 Sn   -0.00000    0.01378    1.55011
  3 O    -2.38571   -0.00034   -0.74124
  4 O     2.38571   -0.00034   -0.74124
  5 O     0.00000   -0.01524   -0.06233
  6 O     0.00000   -0.01478    0.25713
  7 Sn    0.00000   -0.00224    0.80396
  8 Sn   -0.00000    0.13603    0.30114
  9 O    -0.92055    0.01498    0.02229
 10 O     0.92055    0.01498    0.02229
 11 O    -0.00000    0.01931   -0.43790
 12 O    -0.00000    0.00506    0.17295
 13 Sn   -0.00000    0.01707   -0.27306
 14 Sn    0.00000   -0.00085   -0.15508
 15 O     0.04867   -0.00152    0.05867
 16 O    -0.04867   -0.00152    0.05867
 17 O    -0.00000    0.05864    0.29789
 18 O    -0.00000    0.06820   -0.00999
 19 Sn   -0.00000    0.03897    0.40552
 20 Sn    0.00000   -0.46743   -0.95076
 21 O    -0.19472    0.05859    0.13608
 22 O     0.19472    0.05859    0.13608
 23 O    -0.00000    0.15098   -0.13618
 24 O    -0.00000    0.00005    1.32533
 25 Sn    0.00000   -0.00572   -2.28755
 26 Sn    0.00000   -0.00058    1.52511
 27 O    -2.40795   -0.02530   -0.76128
 28 O     2.40795   -0.02530   -0.76128
 29 O    -0.00000    0.00162   -0.12560
 30 O    -0.00000    0.00198    0.28422
 31 Sn   -0.00000    0.02201    0.83542
 32 Sn    0.00000   -0.02338    0.45606
 33 O    -0.95823    0.03184   -0.03353
 34 O     0.95823    0.03184   -0.03353
 35 O    -0.00000    0.01030   -0.43647
 36 O     0.00000   -0.00193    0.16472
 37 Sn    0.00000   -0.00895   -0.31858
 38 Sn   -0.00000    0.01330   -0.18759
 39 O     0.05860    0.00294    0.07082
 40 O    -0.05860    0.00294    0.07082
 41 O     0.00000   -0.00192    0.37943
 42 O    -0.00000    0.01385    0.02401
 43 Sn    0.00000   -0.04783    0.16970
 44 Sn    0.00000   -0.32710   -2.37828
 45 O    -0.37980    0.45907    0.28990
 46 O     0.37980    0.45907    0.28990
 47 O     0.00000   -0.00256   -0.08807
 48 O     0.00000   -0.00175    1.36918
 49 Sn   -0.00000    0.00422   -2.28935
 50 Sn    0.00000   -0.01338    1.54846
 51 O    -2.40774    0.02554   -0.76091
 52 O     2.40774    0.02554   -0.76091
 53 O    -0.00000    0.01427   -0.05858
 54 O    -0.00000    0.01214    0.25678
 55 Sn    0.00000   -0.02163    0.83791
 56 Sn    0.00000   -0.10316    0.25182
 57 O    -0.96663   -0.03322   -0.02008
 58 O     0.96663   -0.03322   -0.02008
 59 O    -0.00000    0.00934   -0.45067
 60 O     0.00000   -0.00223    0.16715
 61 Sn   -0.00000    0.00748   -0.32807
 62 Sn    0.00000   -0.00367   -0.20596
 63 O     0.04694   -0.00331    0.07733
 64 O    -0.04694   -0.00331    0.07733
 65 O     0.00000   -0.06908    0.34074
 66 O     0.00000   -0.10501    0.00940
 67 Sn    0.00000   -0.00159    0.27178
 68 Sn   -0.00000    0.61045   -0.38139
 69 O    -0.62579   -0.77112    0.57321
 70 O     0.62579   -0.77112    0.57321
 71 O     0.00000   -0.16020   -0.21792
 72 N    -0.00000    0.85603   -0.11039
 73 N     0.00000   -0.18082    0.35813
 74 O     0.00000   -0.32530    0.00876
 75 O    -0.00000    0.42119    0.49329

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.913156   24.796150    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.941122   26.581778    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.869193   27.251715    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.010060   25.233259    ( 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  01:17:16  -3.78   +inf  -458.554675    3      1      
iter:   2  01:19:12  -4.29  -3.38  -458.531376    3      1      
iter:   3  01:21:07  -4.72  -3.66  -458.532909    2      1      
iter:   4  01:23:03  -4.80  -3.92  -458.529453    3      1      
iter:   5  01:24:58  -5.43  -4.24  -458.530731    2      1      
iter:   6  01:26:54  -5.40  -4.35  -458.529674    3      1      
iter:   7  01:28:51  -5.87  -4.47  -458.529514    2      1      
iter:   8  01:30:47  -5.86  -4.59  -458.529642    2      1      
iter:   9  01:32:43  -6.52  -4.87  -458.529625    2      1      
iter:  10  01:34:39  -7.03  -4.94  -458.529595    2      1      
iter:  11  01:36:35  -7.24  -5.14  -458.529635    2      1      
iter:  12  01:38:31  -7.60  -5.29  -458.529600    2      1      

Converged after 12 iterations.

Dipole moment: (-61.873299, -42.669747, 0.658153) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.204992
Potential:     -770.986849
External:        +0.000000
XC:            -521.506918
Entropy (-ST):   -0.181870
Local:          +19.850110
--------------------------
Free energy:   -458.620535
Extrapolated:  -458.529600

Fermi level: -5.94201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.24653    0.21213
  0   322     -6.24603    0.21208
  0   323     -5.90956    0.09324
  0   324     -5.66495    0.01310

  1   321     -6.26256    0.42713
  1   322     -6.24672    0.42429
  1   323     -5.66495    0.02619
  1   324     -5.54739    0.00843



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.36786
  1 Sn   -0.00000    0.00153   -2.33550
  2 Sn   -0.00000    0.01379    1.54871
  3 O    -2.38626   -0.00034   -0.74138
  4 O     2.38626   -0.00034   -0.74138
  5 O     0.00000   -0.01523   -0.06132
  6 O     0.00000   -0.01480    0.25829
  7 Sn    0.00000   -0.00224    0.80222
  8 Sn   -0.00000    0.13604    0.29931
  9 O    -0.92047    0.01497    0.02276
 10 O     0.92047    0.01497    0.02276
 11 O    -0.00000    0.01931   -0.43649
 12 O    -0.00000    0.00514    0.17407
 13 Sn   -0.00000    0.01706   -0.27400
 14 Sn    0.00000   -0.00087   -0.15654
 15 O     0.04884   -0.00155    0.05913
 16 O    -0.04884   -0.00155    0.05913
 17 O    -0.00000    0.05867    0.29855
 18 O    -0.00000    0.06801   -0.01050
 19 Sn   -0.00000    0.03837    0.40569
 20 Sn    0.00000   -0.46633   -0.94931
 21 O    -0.19499    0.05827    0.13673
 22 O     0.19499    0.05827    0.13673
 23 O    -0.00000    0.15189   -0.13348
 24 O    -0.00000    0.00005    1.32493
 25 Sn    0.00000   -0.00578   -2.28871
 26 Sn    0.00000   -0.00058    1.52375
 27 O    -2.40851   -0.02529   -0.76141
 28 O     2.40851   -0.02529   -0.76141
 29 O    -0.00000    0.00163   -0.12460
 30 O    -0.00000    0.00199    0.28538
 31 Sn   -0.00000    0.02203    0.83364
 32 Sn    0.00000   -0.02339    0.45422
 33 O    -0.95813    0.03183   -0.03308
 34 O     0.95813    0.03183   -0.03308
 35 O    -0.00000    0.01030   -0.43514
 36 O     0.00000   -0.00194    0.16565
 37 Sn    0.00000   -0.00904   -0.31917
 38 Sn   -0.00000    0.01330   -0.18832
 39 O     0.05866    0.00312    0.07143
 40 O    -0.05866    0.00312    0.07143
 41 O     0.00000   -0.00180    0.37990
 42 O    -0.00000    0.01398    0.02554
 43 Sn    0.00000   -0.04595    0.17060
 44 Sn    0.00000   -0.32832   -2.38850
 45 O    -0.38013    0.46202    0.29133
 46 O     0.38013    0.46202    0.29133
 47 O     0.00000   -0.00238   -0.08561
 48 O     0.00000   -0.00167    1.36877
 49 Sn   -0.00000    0.00427   -2.29052
 50 Sn    0.00000   -0.01338    1.54706
 51 O    -2.40831    0.02555   -0.76104
 52 O     2.40831    0.02555   -0.76104
 53 O    -0.00000    0.01426   -0.05759
 54 O    -0.00000    0.01217    0.25793
 55 Sn    0.00000   -0.02164    0.83612
 56 Sn    0.00000   -0.10315    0.25000
 57 O    -0.96653   -0.03320   -0.01963
 58 O     0.96653   -0.03320   -0.01963
 59 O    -0.00000    0.00934   -0.44928
 60 O     0.00000   -0.00229    0.16829
 61 Sn   -0.00000    0.00756   -0.32892
 62 Sn    0.00000   -0.00363   -0.20715
 63 O     0.04697   -0.00346    0.07791
 64 O    -0.04697   -0.00346    0.07791
 65 O     0.00000   -0.06911    0.34162
 66 O     0.00000   -0.10493    0.00920
 67 Sn    0.00000   -0.00289    0.27270
 68 Sn   -0.00000    0.60994   -0.38124
 69 O    -0.62707   -0.77347    0.57511
 70 O     0.62707   -0.77347    0.57511
 71 O     0.00000   -0.16119   -0.21568
 72 N    -0.00000    0.85663   -0.16258
 73 N     0.00000   -0.42317    0.11819
 74 O     0.00000   -0.02141    0.26066
 75 O    -0.00000    0.35916    0.51483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.908092   24.804556    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.934572   26.588927    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.869239   27.258911    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.006182   25.232201    ( 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  01:44:53  -3.22   +inf  -458.515945    3      1      
iter:   2  01:46:48  -3.74  -3.12  -458.544308    3      1      
iter:   3  01:48:43  -4.23  -3.34  -458.527598    2      1      
iter:   4  01:50:39  -4.29  -3.69  -458.523516    3      1      
iter:   5  01:52:35  -4.86  -3.92  -458.527906    3      1      
iter:   6  01:54:32  -5.09  -4.03  -458.526868    2      1      
iter:   7  01:56:28  -5.23  -4.19  -458.525639    2      1      
iter:   8  01:58:25  -5.38  -4.33  -458.525767    2      1      
iter:   9  02:00:21  -6.02  -4.66  -458.525830    2      1      
iter:  10  02:02:18  -6.37  -4.74  -458.525828    2      1      
iter:  11  02:04:14  -6.72  -4.89  -458.525713    2      1      
iter:  12  02:06:10  -7.31  -5.03  -458.525746    2      1      
iter:  13  02:08:07  -7.46  -5.10  -458.525702    2      1      

Converged after 13 iterations.

Dipole moment: (-61.873570, -42.665042, 0.640939) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.704678
Potential:     -770.593869
External:        +0.000000
XC:            -521.389788
Entropy (-ST):   -0.182510
Local:          +19.844533
--------------------------
Free energy:   -458.616957
Extrapolated:  -458.525702

Fermi level: -5.95615

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.26076    0.21214
  0   322     -6.26025    0.21209
  0   323     -5.92470    0.09378
  0   324     -5.67971    0.01317

  1   321     -6.27679    0.42714
  1   322     -6.26094    0.42431
  1   323     -5.67970    0.02634
  1   324     -5.56194    0.00846



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.36940
  1 Sn   -0.00000    0.00153   -2.33689
  2 Sn   -0.00000    0.01379    1.54760
  3 O    -2.38635   -0.00034   -0.74074
  4 O     2.38635   -0.00034   -0.74074
  5 O     0.00000   -0.01523   -0.05991
  6 O     0.00000   -0.01478    0.26001
  7 Sn    0.00000   -0.00225    0.80037
  8 Sn   -0.00000    0.13602    0.29649
  9 O    -0.92045    0.01498    0.02378
 10 O     0.92045    0.01498    0.02378
 11 O    -0.00000    0.01934   -0.43477
 12 O    -0.00000    0.00512    0.17613
 13 Sn   -0.00000    0.01694   -0.27676
 14 Sn    0.00000   -0.00092   -0.15970
 15 O     0.04903   -0.00145    0.05996
 16 O    -0.04903   -0.00145    0.05996
 17 O    -0.00000    0.05952    0.30117
 18 O    -0.00000    0.06964   -0.00957
 19 Sn   -0.00000    0.03800    0.40891
 20 Sn    0.00000   -0.47193   -0.94700
 21 O    -0.19547    0.05842    0.13596
 22 O     0.19547    0.05842    0.13596
 23 O    -0.00000    0.15334   -0.13843
 24 O    -0.00000    0.00005    1.32646
 25 Sn    0.00000   -0.00576   -2.29012
 26 Sn    0.00000   -0.00058    1.52262
 27 O    -2.40860   -0.02530   -0.76078
 28 O     2.40860   -0.02530   -0.76078
 29 O    -0.00000    0.00162   -0.12317
 30 O    -0.00000    0.00198    0.28709
 31 Sn   -0.00000    0.02201    0.83184
 32 Sn    0.00000   -0.02339    0.45147
 33 O    -0.95812    0.03183   -0.03205
 34 O     0.95812    0.03183   -0.03205
 35 O    -0.00000    0.01029   -0.43339
 36 O     0.00000   -0.00196    0.16783
 37 Sn    0.00000   -0.00877   -0.32276
 38 Sn   -0.00000    0.01335   -0.19171
 39 O     0.05885    0.00314    0.07232
 40 O    -0.05885    0.00314    0.07232
 41 O     0.00000   -0.00164    0.38304
 42 O    -0.00000    0.01376    0.02648
 43 Sn    0.00000   -0.04758    0.17284
 44 Sn    0.00000   -0.32576   -2.41168
 45 O    -0.38593    0.47061    0.29714
 46 O     0.38593    0.47061    0.29714
 47 O     0.00000   -0.00199   -0.08753
 48 O     0.00000   -0.00168    1.37031
 49 Sn   -0.00000    0.00425   -2.29193
 50 Sn    0.00000   -0.01337    1.54596
 51 O    -2.40839    0.02555   -0.76040
 52 O     2.40839    0.02555   -0.76040
 53 O    -0.00000    0.01426   -0.05618
 54 O    -0.00000    0.01216    0.25966
 55 Sn    0.00000   -0.02161    0.83429
 56 Sn    0.00000   -0.10315    0.24723
 57 O    -0.96652   -0.03321   -0.01860
 58 O     0.96652   -0.03321   -0.01860
 59 O    -0.00000    0.00934   -0.44757
 60 O     0.00000   -0.00226    0.17022
 61 Sn   -0.00000    0.00741   -0.33228
 62 Sn    0.00000   -0.00362   -0.20994
 63 O     0.04716   -0.00358    0.07876
 64 O    -0.04716   -0.00358    0.07876
 65 O     0.00000   -0.06980    0.34387
 66 O     0.00000   -0.10596    0.00928
 67 Sn    0.00000   -0.00031    0.27425
 68 Sn   -0.00000    0.61653   -0.38241
 69 O    -0.62856   -0.77633    0.57710
 70 O     0.62856   -0.77633    0.57710
 71 O     0.00000   -0.16263   -0.21943
 72 N    -0.00000    0.65943   -0.26695
 73 N    -0.00000    0.04831    0.37788
 74 O     0.00000   -0.43329    0.04097
 75 O    -0.00000    0.46245    0.60184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.892623   24.822325    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.929822   26.607922    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.865792   27.274713    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.995137   25.237786    ( 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  02:17:50  -2.61   +inf  -458.519133    2      1      
iter:   2  02:19:46  -3.53  -3.78  -458.520829    2      1      
iter:   3  02:21:42  -3.96  -3.83  -458.518601    3      1      
iter:   4  02:23:37  -4.08  -3.97  -458.519622    2      1      
iter:   5  02:25:34  -4.91  -4.11  -458.519217    2      1      
iter:   6  02:27:30  -4.89  -4.20  -458.519115    2      1      
iter:   7  02:29:26  -4.96  -4.37  -458.519084    2      1      
iter:   8  02:31:22  -5.77  -4.61  -458.519204    2      1      
iter:   9  02:33:19  -6.07  -4.73  -458.519045    2      1      
iter:  10  02:35:14  -6.79  -4.78  -458.519152    2      1      
iter:  11  02:37:11  -6.71  -4.87  -458.519164    2      1      
iter:  12  02:39:07  -6.82  -5.03  -458.519173    2      1      
iter:  13  02:41:03  -7.34  -5.11  -458.519152    2      1      
iter:  14  02:42:59  -7.65  -5.18  -458.519127    2      1      

Converged after 14 iterations.

Dipole moment: (-61.873901, -42.664851, 0.644391) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.696203
Potential:     -770.594960
External:        +0.000000
XC:            -521.375158
Entropy (-ST):   -0.182732
Local:          +19.846155
--------------------------
Free energy:   -458.610493
Extrapolated:  -458.519127

Fermi level: -5.95265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.25796    0.21220
  0   322     -6.25746    0.21216
  0   323     -5.92438    0.09551
  0   324     -5.67553    0.01309

  1   321     -6.27405    0.42727
  1   322     -6.25813    0.42444
  1   323     -5.67553    0.02618
  1   324     -5.56033    0.00862



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.36997
  1 Sn   -0.00000    0.00152   -2.33965
  2 Sn   -0.00000    0.01379    1.54418
  3 O    -2.38623   -0.00034   -0.74001
  4 O     2.38623   -0.00034   -0.74001
  5 O     0.00000   -0.01523   -0.05737
  6 O     0.00000   -0.01479    0.26315
  7 Sn    0.00000   -0.00227    0.79588
  8 Sn   -0.00000    0.13599    0.29091
  9 O    -0.92044    0.01500    0.02528
 10 O     0.92044    0.01500    0.02528
 11 O    -0.00000    0.01936   -0.43106
 12 O    -0.00000    0.00517    0.18026
 13 Sn   -0.00000    0.01648   -0.28230
 14 Sn    0.00000   -0.00108   -0.16654
 15 O     0.04930   -0.00120    0.06183
 16 O    -0.04930   -0.00120    0.06183
 17 O    -0.00000    0.06132    0.30675
 18 O    -0.00000    0.07245   -0.00743
 19 Sn   -0.00000    0.03646    0.41375
 20 Sn    0.00000   -0.48143   -0.94415
 21 O    -0.19599    0.05917    0.13601
 22 O     0.19599    0.05917    0.13601
 23 O    -0.00000    0.15613   -0.14059
 24 O    -0.00000    0.00005    1.32703
 25 Sn    0.00000   -0.00578   -2.29285
 26 Sn    0.00000   -0.00058    1.51920
 27 O    -2.40848   -0.02529   -0.76006
 28 O     2.40848   -0.02529   -0.76006
 29 O    -0.00000    0.00162   -0.12063
 30 O    -0.00000    0.00198    0.29023
 31 Sn   -0.00000    0.02200    0.82734
 32 Sn    0.00000   -0.02336    0.44596
 33 O    -0.95811    0.03178   -0.03056
 34 O     0.95811    0.03178   -0.03056
 35 O    -0.00000    0.01026   -0.42966
 36 O     0.00000   -0.00203    0.17175
 37 Sn    0.00000   -0.00856   -0.32908
 38 Sn   -0.00000    0.01360   -0.19814
 39 O     0.05908    0.00311    0.07436
 40 O    -0.05908    0.00311    0.07436
 41 O     0.00000   -0.00174    0.39073
 42 O    -0.00000    0.01326    0.02928
 43 Sn    0.00000   -0.04758    0.17666
 44 Sn    0.00000   -0.31349   -2.43487
 45 O    -0.39679    0.48878    0.30627
 46 O     0.39679    0.48878    0.30627
 47 O     0.00000   -0.00231   -0.08800
 48 O     0.00000   -0.00168    1.37089
 49 Sn   -0.00000    0.00427   -2.29466
 50 Sn    0.00000   -0.01337    1.54253
 51 O    -2.40828    0.02554   -0.75968
 52 O     2.40828    0.02554   -0.75968
 53 O    -0.00000    0.01427   -0.05364
 54 O    -0.00000    0.01217    0.26279
 55 Sn    0.00000   -0.02159    0.82984
 56 Sn    0.00000   -0.10316    0.24179
 57 O    -0.96648   -0.03320   -0.01712
 58 O     0.96648   -0.03320   -0.01712
 59 O    -0.00000    0.00935   -0.44384
 60 O     0.00000   -0.00225    0.17407
 61 Sn   -0.00000    0.00769   -0.33827
 62 Sn    0.00000   -0.00370   -0.21583
 63 O     0.04745   -0.00381    0.08068
 64 O    -0.04745   -0.00381    0.08068
 65 O     0.00000   -0.07096    0.34827
 66 O     0.00000   -0.10742    0.00968
 67 Sn   -0.00000    0.00236    0.27696
 68 Sn   -0.00000    0.62503   -0.38432
 69 O    -0.63093   -0.78245    0.57963
 70 O     0.63093   -0.78245    0.57963
 71 O     0.00000   -0.16437   -0.22175
 72 N    -0.00000    0.61529   -0.30239
 73 N    -0.00000    0.02813    0.30368
 74 O     0.00000   -0.31179    0.15681
 75 O    -0.00000    0.43874    0.64294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.865238   24.851480    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.926134   26.640258    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.859070   27.301918    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.975057   25.250409    ( 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  02:52:55  -2.14   +inf  -458.532929    3      1      
iter:   2  02:54:53  -3.07  -3.29  -458.510892    3      1      
iter:   3  02:56:51  -3.64  -3.43  -458.513047    3      1      
iter:   4  02:58:46  -3.73  -3.58  -458.507035    3      1      
iter:   5  03:00:42  -4.16  -3.79  -458.509500    3      1      
iter:   6  03:02:38  -4.24  -3.85  -458.506802    3      1      
iter:   7  03:04:34  -4.57  -4.05  -458.505995    3      1      
iter:   8  03:06:31  -4.98  -4.35  -458.506573    2      1      
iter:   9  03:08:26  -5.65  -4.48  -458.506572    2      1      
iter:  10  03:10:22  -6.02  -4.64  -458.506562    2      1      
iter:  11  03:12:18  -6.27  -4.72  -458.506475    2      1      
iter:  12  03:14:14  -6.73  -4.98  -458.506597    2      1      
iter:  13  03:16:12  -7.09  -5.06  -458.506508    2      1      
iter:  14  03:18:10  -7.25  -5.13  -458.506602    2      1      
iter:  15  03:20:07  -7.59  -5.32  -458.506584    2      1      

Converged after 15 iterations.

Dipole moment: (-61.874329, -42.667936, 0.663841) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.077316
Potential:     -770.904886
External:        +0.000000
XC:            -521.434921
Entropy (-ST):   -0.183506
Local:          +19.847660
--------------------------
Free energy:   -458.598337
Extrapolated:  -458.506584

Fermi level: -5.93539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.24198    0.21233
  0   322     -6.24148    0.21228
  0   323     -5.91306    0.09876
  0   324     -5.65754    0.01300

  1   321     -6.25817    0.42750
  1   322     -6.24211    0.42468
  1   323     -5.65754    0.02600
  1   324     -5.54665    0.00893



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.37185
  1 Sn   -0.00000    0.00152   -2.34489
  2 Sn   -0.00000    0.01379    1.53864
  3 O    -2.38614   -0.00034   -0.73853
  4 O     2.38614   -0.00034   -0.73853
  5 O     0.00000   -0.01523   -0.05277
  6 O     0.00000   -0.01479    0.26853
  7 Sn    0.00000   -0.00231    0.78834
  8 Sn   -0.00000    0.13593    0.28120
  9 O    -0.92040    0.01506    0.02791
 10 O     0.92040    0.01506    0.02791
 11 O    -0.00000    0.01941   -0.42491
 12 O    -0.00000    0.00524    0.18710
 13 Sn   -0.00000    0.01559   -0.29153
 14 Sn    0.00000   -0.00137   -0.17845
 15 O     0.04961   -0.00071    0.06496
 16 O    -0.04961   -0.00071    0.06496
 17 O    -0.00000    0.06415    0.31576
 18 O    -0.00000    0.07683   -0.00314
 19 Sn   -0.00000    0.03287    0.41921
 20 Sn    0.00000   -0.49430   -0.93926
 21 O    -0.19634    0.06025    0.13587
 22 O     0.19634    0.06025    0.13587
 23 O    -0.00000    0.16046   -0.14456
 24 O    -0.00000    0.00005    1.32893
 25 Sn    0.00000   -0.00577   -2.29810
 26 Sn    0.00000   -0.00057    1.51367
 27 O    -2.40840   -0.02529   -0.75857
 28 O     2.40840   -0.02529   -0.75857
 29 O    -0.00000    0.00161   -0.11603
 30 O    -0.00000    0.00197    0.29562
 31 Sn   -0.00000    0.02203    0.81974
 32 Sn    0.00000   -0.02329    0.43641
 33 O    -0.95808    0.03172   -0.02796
 34 O     0.95808    0.03172   -0.02796
 35 O    -0.00000    0.01018   -0.42357
 36 O     0.00000   -0.00215    0.17822
 37 Sn    0.00000   -0.00809   -0.33941
 38 Sn   -0.00000    0.01414   -0.20892
 39 O     0.05940    0.00300    0.07776
 40 O    -0.05940    0.00300    0.07776
 41 O     0.00000   -0.00228    0.40239
 42 O    -0.00000    0.01210    0.03393
 43 Sn    0.00000   -0.04542    0.18270
 44 Sn    0.00000   -0.29461   -2.45318
 45 O    -0.41705    0.51915    0.32357
 46 O     0.41705    0.51915    0.32357
 47 O     0.00000   -0.00288   -0.08948
 48 O     0.00000   -0.00166    1.37276
 49 Sn   -0.00000    0.00426   -2.29989
 50 Sn    0.00000   -0.01338    1.53700
 51 O    -2.40819    0.02554   -0.75820
 52 O     2.40819    0.02554   -0.75820
 53 O    -0.00000    0.01427   -0.04905
 54 O    -0.00000    0.01218    0.26815
 55 Sn    0.00000   -0.02159    0.82234
 56 Sn    0.00000   -0.10319    0.23232
 57 O    -0.96640   -0.03319   -0.01454
 58 O     0.96640   -0.03319   -0.01454
 59 O    -0.00000    0.00941   -0.43773
 60 O     0.00000   -0.00220    0.18032
 61 Sn   -0.00000    0.00819   -0.34781
 62 Sn    0.00000   -0.00392   -0.22562
 63 O     0.04786   -0.00419    0.08383
 64 O    -0.04786   -0.00419    0.08383
 65 O     0.00000   -0.07243    0.35515
 66 O     0.00000   -0.10928    0.01144
 67 Sn   -0.00000    0.00579    0.28162
 68 Sn   -0.00000    0.63697   -0.38824
 69 O    -0.63462   -0.79251    0.58433
 70 O     0.63462   -0.79251    0.58433
 71 O     0.00000   -0.16678   -0.22558
 72 N    -0.00000    0.60547   -0.27638
 73 N     0.00000   -0.48973   -0.03354
 74 O    -0.00000    0.16788    0.48645
 75 O    -0.00000    0.38394    0.50900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.855748   24.860519    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.923966   26.649049    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.857811   27.315007    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.966440   25.254104    ( 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  03:32:27  -2.97   +inf  -458.492186    3      1      
iter:   2  03:34:27  -3.79  -3.29  -458.513343    3      1      
iter:   3  03:36:25  -4.34  -3.50  -458.503153    2      1      
iter:   4  03:38:24  -4.39  -3.82  -458.500849    3      1      
iter:   5  03:40:22  -4.84  -4.02  -458.504155    2      1      
iter:   6  03:42:22  -5.02  -4.08  -458.502523    2      1      
iter:   7  03:44:20  -5.52  -4.33  -458.502881    2      1      
iter:   8  03:46:19  -5.53  -4.36  -458.502100    2      1      
iter:   9  03:48:18  -6.28  -4.78  -458.502113    2      1      
iter:  10  03:50:16  -6.74  -4.84  -458.502214    2      1      
iter:  11  03:52:14  -6.90  -5.02  -458.502200    2      1      
iter:  12  03:54:11  -7.05  -5.14  -458.502276    2      1      
iter:  13  03:56:09  -7.39  -5.08  -458.502282    2      1      
iter:  14  03:58:06  -7.59  -5.17  -458.502215    2      1      

Converged after 14 iterations.

Dipole moment: (-61.874576, -42.664568, 0.652577) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.726524
Potential:     -770.633695
External:        +0.000000
XC:            -521.351505
Entropy (-ST):   -0.184748
Local:          +19.848835
--------------------------
Free energy:   -458.594589
Extrapolated:  -458.502215

Fermi level: -5.94436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.25106    0.21234
  0   322     -6.25057    0.21229
  0   323     -5.92397    0.09982
  0   324     -5.66763    0.01314

  1   321     -6.26729    0.42752
  1   322     -6.25118    0.42469
  1   323     -5.66763    0.02627
  1   324     -5.55667    0.00902



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37265
  1 Sn   -0.00000    0.00152   -2.34668
  2 Sn   -0.00000    0.01379    1.53713
  3 O    -2.38608   -0.00034   -0.73741
  4 O     2.38608   -0.00034   -0.73741
  5 O     0.00000   -0.01523   -0.05051
  6 O     0.00000   -0.01478    0.27095
  7 Sn    0.00000   -0.00234    0.78583
  8 Sn   -0.00000    0.13591    0.27784
  9 O    -0.92028    0.01507    0.02919
 10 O     0.92028    0.01507    0.02919
 11 O    -0.00000    0.01944   -0.42247
 12 O    -0.00000    0.00525    0.18965
 13 Sn   -0.00000    0.01521   -0.29478
 14 Sn    0.00000   -0.00151   -0.18283
 15 O     0.04985   -0.00055    0.06601
 16 O    -0.04985   -0.00055    0.06601
 17 O    -0.00000    0.06528    0.31869
 18 O    -0.00000    0.07868   -0.00236
 19 Sn   -0.00000    0.03177    0.42284
 20 Sn    0.00000   -0.50121   -0.93440
 21 O    -0.19681    0.06074    0.13545
 22 O     0.19681    0.06074    0.13545
 23 O    -0.00000    0.16241   -0.14847
 24 O    -0.00000    0.00005    1.32974
 25 Sn    0.00000   -0.00577   -2.29989
 26 Sn    0.00000   -0.00058    1.51217
 27 O    -2.40834   -0.02529   -0.75745
 28 O     2.40834   -0.02529   -0.75745
 29 O    -0.00000    0.00161   -0.11378
 30 O    -0.00000    0.00196    0.29803
 31 Sn   -0.00000    0.02202    0.81725
 32 Sn    0.00000   -0.02327    0.43312
 33 O    -0.95796    0.03171   -0.02667
 34 O     0.95796    0.03171   -0.02667
 35 O    -0.00000    0.01016   -0.42114
 36 O     0.00000   -0.00218    0.18080
 37 Sn    0.00000   -0.00775   -0.34363
 38 Sn   -0.00000    0.01431   -0.21297
 39 O     0.05964    0.00301    0.07893
 40 O    -0.05964    0.00301    0.07893
 41 O     0.00000   -0.00255    0.40587
 42 O    -0.00000    0.01149    0.03505
 43 Sn    0.00000   -0.04535    0.18724
 44 Sn    0.00000   -0.28352   -2.46457
 45 O    -0.42590    0.53097    0.33249
 46 O     0.42590    0.53097    0.33249
 47 O     0.00000   -0.00333   -0.09114
 48 O     0.00000   -0.00168    1.37355
 49 Sn   -0.00000    0.00426   -2.30168
 50 Sn    0.00000   -0.01338    1.53550
 51 O    -2.40813    0.02554   -0.75707
 52 O     2.40813    0.02554   -0.75707
 53 O    -0.00000    0.01428   -0.04679
 54 O    -0.00000    0.01218    0.27058
 55 Sn    0.00000   -0.02156    0.81982
 56 Sn    0.00000   -0.10319    0.22907
 57 O    -0.96627   -0.03319   -0.01328
 58 O     0.96627   -0.03319   -0.01328
 59 O    -0.00000    0.00941   -0.43531
 60 O     0.00000   -0.00218    0.18261
 61 Sn   -0.00000    0.00829   -0.35164
 62 Sn    0.00000   -0.00394   -0.22904
 63 O     0.04808   -0.00436    0.08486
 64 O    -0.04808   -0.00436    0.08486
 65 O     0.00000   -0.07297    0.35719
 66 O     0.00000   -0.11000    0.01137
 67 Sn   -0.00000    0.00754    0.28482
 68 Sn   -0.00000    0.64233   -0.38720
 69 O    -0.63601   -0.79611    0.58657
 70 O     0.63601   -0.79611    0.58657
 71 O     0.00000   -0.16789   -0.22862
 72 N    -0.00000    0.54750   -0.28135
 73 N     0.00000   -0.32000    0.12553
 74 O     0.00000   -0.09607    0.30397
 75 O    -0.00000    0.48275    0.43505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.834888   24.875918    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.918262   26.666042    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.849823   27.342856    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.951868   25.253537    ( 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  04:07:08  -2.36   +inf  -458.478903    3      1      
iter:   2  04:09:09  -3.16  -3.01  -458.521966    2      1      
iter:   3  04:11:07  -3.72  -3.20  -458.496937    3      1      
iter:   4  04:13:03  -3.82  -3.52  -458.486723    2      1      
iter:   5  04:15:00  -4.19  -3.68  -458.492392    2      1      
iter:   6  04:16:56  -4.49  -3.85  -458.491567    2      1      
iter:   7  04:18:53  -4.77  -3.98  -458.491712    2      1      
iter:   8  04:20:50  -4.93  -4.08  -458.490735    2      1      
iter:   9  04:22:47  -5.56  -4.58  -458.490631    2      1      
iter:  10  04:24:44  -6.04  -4.62  -458.490686    2      1      
iter:  11  04:26:42  -6.43  -4.66  -458.490725    2      1      
iter:  12  04:28:39  -6.38  -4.80  -458.491017    2      1      
iter:  13  04:30:37  -6.67  -4.83  -458.490793    2      1      
iter:  14  04:32:33  -7.41  -5.04  -458.490799    2      1      

Converged after 14 iterations.

Dipole moment: (-61.875048, -42.661875, 0.636565) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.952248
Potential:     -770.033456
External:        +0.000000
XC:            -521.166675
Entropy (-ST):   -0.189424
Local:          +19.851795
--------------------------
Free energy:   -458.585511
Extrapolated:  -458.490799

Fermi level: -5.95705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.26412    0.21237
  0   322     -6.26361    0.21232
  0   323     -5.94079    0.10210
  0   324     -5.68559    0.01381

  1   321     -6.28042    0.42759
  1   322     -6.26419    0.42476
  1   323     -5.68560    0.02761
  1   324     -5.57153    0.00921



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37437
  1 Sn   -0.00000    0.00152   -2.35077
  2 Sn   -0.00000    0.01378    1.53301
  3 O    -2.38619   -0.00034   -0.73589
  4 O     2.38619   -0.00034   -0.73589
  5 O     0.00000   -0.01522   -0.04644
  6 O     0.00000   -0.01476    0.27537
  7 Sn    0.00000   -0.00240    0.78053
  8 Sn   -0.00000    0.13582    0.27065
  9 O    -0.92015    0.01514    0.03142
 10 O     0.92015    0.01514    0.03142
 11 O    -0.00000    0.01951   -0.41771
 12 O    -0.00000    0.00529    0.19499
 13 Sn   -0.00000    0.01393   -0.30142
 14 Sn    0.00000   -0.00176   -0.19182
 15 O     0.05019    0.00003    0.06836
 16 O    -0.05019    0.00003    0.06836
 17 O    -0.00000    0.06808    0.32594
 18 O    -0.00000    0.08312    0.00054
 19 Sn   -0.00000    0.02859    0.42949
 20 Sn    0.00000   -0.51605   -0.92698
 21 O    -0.19721    0.06226    0.13437
 22 O     0.19721    0.06226    0.13437
 23 O    -0.00000    0.16593   -0.15586
 24 O    -0.00000    0.00005    1.33146
 25 Sn    0.00000   -0.00575   -2.30402
 26 Sn    0.00000   -0.00057    1.50804
 27 O    -2.40845   -0.02529   -0.75592
 28 O     2.40845   -0.02529   -0.75592
 29 O    -0.00000    0.00160   -0.10968
 30 O    -0.00000    0.00194    0.30245
 31 Sn   -0.00000    0.02204    0.81189
 32 Sn    0.00000   -0.02319    0.42610
 33 O    -0.95786    0.03167   -0.02444
 34 O     0.95786    0.03167   -0.02444
 35 O    -0.00000    0.01006   -0.41642
 36 O     0.00000   -0.00231    0.18598
 37 Sn    0.00000   -0.00722   -0.35202
 38 Sn   -0.00000    0.01487   -0.22076
 39 O     0.06005    0.00280    0.08163
 40 O    -0.06005    0.00280    0.08163
 41 O     0.00000   -0.00360    0.41399
 42 O    -0.00000    0.00971    0.03707
 43 Sn    0.00000   -0.04343    0.19472
 44 Sn    0.00000   -0.25182   -2.49837
 45 O    -0.44258    0.55619    0.34564
 46 O     0.44258    0.55619    0.34564
 47 O     0.00000   -0.00441   -0.09634
 48 O     0.00000   -0.00167    1.37527
 49 Sn   -0.00000    0.00424   -2.30580
 50 Sn    0.00000   -0.01337    1.53140
 51 O    -2.40824    0.02554   -0.75555
 52 O     2.40824    0.02554   -0.75555
 53 O    -0.00000    0.01428   -0.04273
 54 O    -0.00000    0.01218    0.27498
 55 Sn    0.00000   -0.02152    0.81453
 56 Sn    0.00000   -0.10320    0.22222
 57 O    -0.96611   -0.03322   -0.01109
 58 O     0.96611   -0.03322   -0.01109
 59 O    -0.00000    0.00945   -0.43061
 60 O     0.00000   -0.00211    0.18718
 61 Sn   -0.00000    0.00914   -0.35882
 62 Sn    0.00000   -0.00419   -0.23550
 63 O     0.04854   -0.00475    0.08711
 64 O    -0.04854   -0.00475    0.08711
 65 O     0.00000   -0.07394    0.36157
 66 O     0.00000   -0.11129    0.01184
 67 Sn   -0.00000    0.01064    0.29041
 68 Sn   -0.00000    0.65109   -0.38718
 69 O    -0.63898   -0.80436    0.58867
 70 O     0.63898   -0.80436    0.58867
 71 O     0.00000   -0.16941   -0.23409
 72 N    -0.00000    0.52058   -0.10365
 73 N    -0.00000    0.04072    0.37683
 74 O     0.00000   -0.33841   -0.01539
 75 O    -0.00000    0.33173    0.35738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.820735   24.887530    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.914566   26.678187    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.843931   27.361324    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.941347   25.251374    ( 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  04:48:20  -2.68   +inf  -458.480273    2      1      
iter:   2  04:50:17  -3.55  -3.52  -458.488682    3      1      
iter:   3  04:52:12  -4.03  -3.68  -458.483252    2      1      
iter:   4  04:54:07  -4.13  -3.85  -458.483826    3      1      
iter:   5  04:56:02  -4.46  -4.00  -458.484678    2      1      
iter:   6  04:57:58  -4.76  -4.11  -458.483996    2      1      
iter:   7  04:59:53  -5.27  -4.25  -458.483884    2      1      
iter:   8  05:01:48  -5.44  -4.58  -458.483799    2      1      
iter:   9  05:03:43  -5.96  -4.76  -458.484004    2      1      
iter:  10  05:05:39  -6.46  -4.91  -458.483946    2      1      
iter:  11  05:07:35  -6.93  -5.00  -458.484084    2      1      
iter:  12  05:09:32  -7.28  -5.04  -458.483885    2      1      
iter:  13  05:11:29  -7.44  -5.23  -458.483975    2      1      

Converged after 13 iterations.

Dipole moment: (-61.875259, -42.660456, 0.631053) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.775525
Potential:     -769.904548
External:        +0.000000
XC:            -521.109608
Entropy (-ST):   -0.192799
Local:          +19.851055
--------------------------
Free energy:   -458.580375
Extrapolated:  -458.483975

Fermi level: -5.96091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.26870    0.21244
  0   322     -6.26817    0.21239
  0   323     -5.94842    0.10418
  0   324     -5.69303    0.01427

  1   321     -6.27995    0.42688
  1   322     -6.26874    0.42488
  1   323     -5.69303    0.02855
  1   324     -5.57744    0.00940



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.37530
  1 Sn   -0.00000    0.00151   -2.35378
  2 Sn   -0.00000    0.01377    1.52953
  3 O    -2.38590   -0.00034   -0.73506
  4 O     2.38590   -0.00034   -0.73506
  5 O     0.00000   -0.01521   -0.04398
  6 O     0.00000   -0.01476    0.27834
  7 Sn    0.00000   -0.00243    0.77582
  8 Sn   -0.00000    0.13577    0.26509
  9 O    -0.92012    0.01518    0.03279
 10 O     0.92012    0.01518    0.03279
 11 O    -0.00000    0.01957   -0.41418
 12 O    -0.00000    0.00541    0.19895
 13 Sn   -0.00000    0.01297   -0.30694
 14 Sn    0.00000   -0.00216   -0.19923
 15 O     0.05049    0.00049    0.07002
 16 O    -0.05049    0.00049    0.07002
 17 O    -0.00000    0.07024    0.33158
 18 O    -0.00000    0.08621    0.00265
 19 Sn   -0.00000    0.02602    0.43303
 20 Sn    0.00000   -0.52752   -0.92335
 21 O    -0.19709    0.06334    0.13395
 22 O     0.19709    0.06334    0.13395
 23 O    -0.00000    0.16913   -0.15849
 24 O    -0.00000    0.00005    1.33236
 25 Sn    0.00000   -0.00578   -2.30699
 26 Sn    0.00000   -0.00057    1.50456
 27 O    -2.40816   -0.02529   -0.75509
 28 O     2.40816   -0.02529   -0.75509
 29 O    -0.00000    0.00159   -0.10720
 30 O    -0.00000    0.00193    0.30542
 31 Sn   -0.00000    0.02206    0.80715
 32 Sn    0.00000   -0.02313    0.42057
 33 O    -0.95785    0.03162   -0.02306
 34 O     0.95785    0.03162   -0.02306
 35 O    -0.00000    0.00998   -0.41291
 36 O     0.00000   -0.00241    0.18968
 37 Sn    0.00000   -0.00702   -0.35871
 38 Sn   -0.00000    0.01539   -0.22718
 39 O     0.06033    0.00277    0.08360
 40 O    -0.06033    0.00277    0.08360
 41 O     0.00000   -0.00447    0.42032
 42 O    -0.00000    0.00848    0.03968
 43 Sn    0.00000   -0.04180    0.19907
 44 Sn    0.00000   -0.22548   -2.53317
 45 O    -0.45588    0.57675    0.35792
 46 O     0.45588    0.57675    0.35792
 47 O     0.00000   -0.00556   -0.09704
 48 O     0.00000   -0.00167    1.37621
 49 Sn   -0.00000    0.00428   -2.30877
 50 Sn    0.00000   -0.01336    1.52793
 51 O    -2.40796    0.02554   -0.75472
 52 O     2.40796    0.02554   -0.75472
 53 O    -0.00000    0.01428   -0.04029
 54 O    -0.00000    0.01220    0.27793
 55 Sn    0.00000   -0.02151    0.80986
 56 Sn    0.00000   -0.10322    0.21691
 57 O    -0.96605   -0.03323   -0.00974
 58 O     0.96605   -0.03323   -0.00974
 59 O    -0.00000    0.00948   -0.42712
 60 O     0.00000   -0.00212    0.19059
 61 Sn   -0.00000    0.00998   -0.36457
 62 Sn    0.00000   -0.00429   -0.24116
 63 O     0.04886   -0.00518    0.08877
 64 O    -0.04886   -0.00518    0.08877
 65 O     0.00000   -0.07464    0.36504
 66 O     0.00000   -0.11209    0.01198
 67 Sn   -0.00000    0.01269    0.29328
 68 Sn   -0.00000    0.65713   -0.38816
 69 O    -0.64067   -0.81093    0.59091
 70 O     0.64067   -0.81093    0.59091
 71 O     0.00000   -0.17093   -0.23628
 72 N    -0.00000    0.38783   -0.09002
 73 N    -0.00000    0.08137    0.48196
 74 O     0.00000   -0.43355   -0.05425
 75 O    -0.00000    0.43135    0.39993

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.837497   24.867335    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.920503   26.657471    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.844647   27.342023    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.954770   25.240356    ( 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  05:21:53  -2.48   +inf  -458.538439    3      1      
iter:   2  05:23:53  -3.34  -3.07  -458.484316    3      1      
iter:   3  05:25:53  -3.92  -3.37  -458.492266    3      1      
iter:   4  05:27:53  -4.03  -3.63  -458.485557    3      1      
iter:   5  05:29:54  -4.36  -3.82  -458.487653    2      1      
iter:   6  05:31:53  -4.63  -3.90  -458.486354    2      1      
iter:   7  05:33:54  -4.76  -4.10  -458.485033    2      1      
iter:   8  05:35:54  -5.17  -4.15  -458.486458    2      1      
iter:   9  05:37:55  -5.90  -4.54  -458.486362    2      1      
iter:  10  05:39:55  -6.19  -4.60  -458.486136    2      1      
iter:  11  05:41:55  -6.43  -4.80  -458.486007    2      1      
iter:  12  05:43:56  -6.78  -4.91  -458.486041    2      1      
iter:  13  05:45:56  -6.93  -5.03  -458.486029    2      1      
iter:  14  05:47:56  -7.50  -5.08  -458.486141    2      1      

Converged after 14 iterations.

Dipole moment: (-61.874987, -42.663742, 0.643214) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.328624
Potential:     -770.321456
External:        +0.000000
XC:            -521.247203
Entropy (-ST):   -0.190949
Local:          +19.849369
--------------------------
Free energy:   -458.581616
Extrapolated:  -458.486141

Fermi level: -5.95130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.25886    0.21242
  0   322     -6.25836    0.21237
  0   323     -5.93540    0.10230
  0   324     -5.68199    0.01409

  1   321     -6.27516    0.42767
  1   322     -6.25895    0.42485
  1   323     -5.68200    0.02817
  1   324     -5.56611    0.00924



Forces in eV/Ang:
  0 O    -0.00000    0.00154    1.37456
  1 Sn   -0.00000    0.00152   -2.35120
  2 Sn   -0.00000    0.01378    1.53175
  3 O    -2.38609   -0.00034   -0.73667
  4 O     2.38609   -0.00034   -0.73667
  5 O     0.00000   -0.01521   -0.04748
  6 O     0.00000   -0.01478    0.27459
  7 Sn    0.00000   -0.00239    0.77973
  8 Sn   -0.00000    0.13581    0.27023
  9 O    -0.92032    0.01515    0.03079
 10 O     0.92032    0.01515    0.03079
 11 O    -0.00000    0.01954   -0.41790
 12 O    -0.00000    0.00542    0.19496
 13 Sn   -0.00000    0.01373   -0.30197
 14 Sn    0.00000   -0.00221   -0.19266
 15 O     0.05018    0.00009    0.06829
 16 O    -0.05018    0.00009    0.06829
 17 O    -0.00000    0.06826    0.32649
 18 O    -0.00000    0.08269    0.00061
 19 Sn   -0.00000    0.02754    0.42700
 20 Sn    0.00000   -0.51547   -0.93012
 21 O    -0.19646    0.06226    0.13409
 22 O     0.19646    0.06226    0.13409
 23 O    -0.00000    0.16702   -0.15374
 24 O    -0.00000    0.00005    1.33164
 25 Sn    0.00000   -0.00577   -2.30441
 26 Sn    0.00000   -0.00057    1.50680
 27 O    -2.40835   -0.02529   -0.75672
 28 O     2.40835   -0.02529   -0.75672
 29 O    -0.00000    0.00160   -0.11074
 30 O    -0.00000    0.00194    0.30170
 31 Sn   -0.00000    0.02208    0.81099
 32 Sn    0.00000   -0.02317    0.42556
 33 O    -0.95804    0.03167   -0.02508
 34 O     0.95804    0.03167   -0.02508
 35 O    -0.00000    0.01003   -0.41664
 36 O     0.00000   -0.00236    0.18581
 37 Sn    0.00000   -0.00749   -0.35265
 38 Sn   -0.00000    0.01512   -0.22149
 39 O     0.06000    0.00295    0.08159
 40 O    -0.06000    0.00295    0.08159
 41 O     0.00000   -0.00403    0.41355
 42 O    -0.00000    0.00968    0.03785
 43 Sn    0.00000   -0.04213    0.19426
 44 Sn    0.00000   -0.24711   -2.51127
 45 O    -0.44510    0.56109    0.34788
 46 O     0.44510    0.56109    0.34788
 47 O     0.00000   -0.00517   -0.09476
 48 O     0.00000   -0.00164    1.37547
 49 Sn   -0.00000    0.00427   -2.30619
 50 Sn    0.00000   -0.01337    1.53013
 51 O    -2.40815    0.02554   -0.75635
 52 O     2.40815    0.02554   -0.75635
 53 O    -0.00000    0.01427   -0.04377
 54 O    -0.00000    0.01220    0.27417
 55 Sn    0.00000   -0.02157    0.81371
 56 Sn    0.00000   -0.10321    0.22181
 57 O    -0.96629   -0.03324   -0.01173
 58 O     0.96629   -0.03324   -0.01173
 59 O    -0.00000    0.00944   -0.43083
 60 O     0.00000   -0.00218    0.18705
 61 Sn   -0.00000    0.00963   -0.35914
 62 Sn    0.00000   -0.00403   -0.23608
 63 O     0.04849   -0.00493    0.08711
 64 O    -0.04849   -0.00493    0.08711
 65 O     0.00000   -0.07374    0.36190
 66 O     0.00000   -0.11098    0.01252
 67 Sn   -0.00000    0.01006    0.28985
 68 Sn   -0.00000    0.64947   -0.38903
 69 O    -0.64040   -0.80882    0.58994
 70 O     0.64040   -0.80882    0.58994
 71 O     0.00000   -0.16988   -0.23318
 72 N    -0.00000    0.45344   -0.06606
 73 N     0.00000   -0.18230    0.25027
 74 O     0.00000   -0.20414    0.01507
 75 O    -0.00000    0.52627    0.44268

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.855442   24.843082    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.925932   26.629428    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.842506   27.319301    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.972930   25.219601    ( 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  06:01:59  -2.26   +inf  -458.536948    3      1      
iter:   2  06:03:58  -3.16  -3.08  -458.486811    2      1      
iter:   3  06:05:54  -3.76  -3.35  -458.493878    2      1      
iter:   4  06:07:50  -3.86  -3.58  -458.486130    3      1      
iter:   5  06:09:46  -4.26  -3.77  -458.488620    2      1      
iter:   6  06:11:42  -4.48  -3.83  -458.487060    2      1      
iter:   7  06:13:40  -4.64  -4.04  -458.485996    2      1      
iter:   8  06:15:37  -5.04  -4.12  -458.487416    2      1      
iter:   9  06:17:33  -5.81  -4.51  -458.487311    2      1      
iter:  10  06:19:29  -6.11  -4.57  -458.487106    2      1      
iter:  11  06:21:25  -6.25  -4.74  -458.486901    2      1      
iter:  12  06:23:21  -6.65  -4.86  -458.486960    2      1      
iter:  13  06:25:18  -6.98  -4.94  -458.486919    2      1      
iter:  14  06:27:14  -7.08  -5.01  -458.487042    2      1      
iter:  15  06:29:10  -7.43  -5.16  -458.487081    2      1      

Converged after 15 iterations.

Dipole moment: (-61.874775, -42.667993, 0.649164) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.670049
Potential:     -770.553216
External:        +0.000000
XC:            -521.351100
Entropy (-ST):   -0.191003
Local:          +19.842687
--------------------------
Free energy:   -458.582583
Extrapolated:  -458.487081

Fermi level: -5.94703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.25391    0.21235
  0   322     -6.25342    0.21231
  0   323     -5.92728    0.10017
  0   324     -5.67898    0.01425

  1   321     -6.27016    0.42755
  1   322     -6.25402    0.42473
  1   323     -5.67898    0.02850
  1   324     -5.55977    0.00906



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.37313
  1 Sn   -0.00000    0.00152   -2.34793
  2 Sn   -0.00000    0.01379    1.53580
  3 O    -2.38595   -0.00034   -0.73748
  4 O     2.38595   -0.00034   -0.73748
  5 O     0.00000   -0.01522   -0.05014
  6 O     0.00000   -0.01476    0.27158
  7 Sn    0.00000   -0.00238    0.78432
  8 Sn   -0.00000    0.13586    0.27606
  9 O    -0.92029    0.01512    0.02924
 10 O     0.92029    0.01512    0.02924
 11 O    -0.00000    0.01951   -0.42156
 12 O    -0.00000    0.00536    0.19088
 13 Sn   -0.00000    0.01426   -0.29638
 14 Sn    0.00000   -0.00191   -0.18511
 15 O     0.05000   -0.00015    0.06639
 16 O    -0.05000   -0.00015    0.06639
 17 O    -0.00000    0.06621    0.32121
 18 O    -0.00000    0.07949   -0.00134
 19 Sn   -0.00000    0.02944    0.42303
 20 Sn    0.00000   -0.50532   -0.93453
 21 O    -0.19658    0.06183    0.13485
 22 O     0.19658    0.06183    0.13485
 23 O    -0.00000    0.16420   -0.14984
 24 O    -0.00000    0.00005    1.33023
 25 Sn    0.00000   -0.00576   -2.30114
 26 Sn    0.00000   -0.00057    1.51085
 27 O    -2.40820   -0.02529   -0.75753
 28 O     2.40820   -0.02529   -0.75753
 29 O    -0.00000    0.00160   -0.11342
 30 O    -0.00000    0.00195    0.29868
 31 Sn   -0.00000    0.02206    0.81565
 32 Sn    0.00000   -0.02321    0.43130
 33 O    -0.95800    0.03170   -0.02661
 34 O     0.95800    0.03170   -0.02661
 35 O    -0.00000    0.01007   -0.42026
 36 O     0.00000   -0.00231    0.18192
 37 Sn    0.00000   -0.00758   -0.34627
 38 Sn   -0.00000    0.01479   -0.21459
 39 O     0.05978    0.00289    0.07944
 40 O    -0.05978    0.00289    0.07944
 41 O     0.00000   -0.00360    0.40474
 42 O    -0.00000    0.01054    0.03491
 43 Sn    0.00000   -0.04351    0.18855
 44 Sn    0.00000   -0.25799   -2.50221
 45 O    -0.42855    0.54200    0.33174
 46 O     0.42855    0.54200    0.33174
 47 O     0.00000   -0.00520   -0.09347
 48 O     0.00000   -0.00166    1.37404
 49 Sn   -0.00000    0.00426   -2.30293
 50 Sn    0.00000   -0.01338    1.53418
 51 O    -2.40800    0.02554   -0.75716
 52 O     2.40800    0.02554   -0.75716
 53 O    -0.00000    0.01427   -0.04643
 54 O    -0.00000    0.01217    0.27118
 55 Sn    0.00000   -0.02156    0.81831
 56 Sn    0.00000   -0.10320    0.22750
 57 O    -0.96627   -0.03325   -0.01324
 58 O     0.96627   -0.03325   -0.01324
 59 O    -0.00000    0.00943   -0.43447
 60 O     0.00000   -0.00218    0.18331
 61 Sn   -0.00000    0.00911   -0.35320
 62 Sn    0.00000   -0.00400   -0.22991
 63 O     0.04828   -0.00464    0.08508
 64 O    -0.04828   -0.00464    0.08508
 65 O     0.00000   -0.07250    0.35783
 66 O     0.00000   -0.10954    0.01145
 67 Sn   -0.00000    0.00815    0.28662
 68 Sn   -0.00000    0.64008   -0.38661
 69 O    -0.63888   -0.80407    0.58596
 70 O     0.63888   -0.80407    0.58596
 71 O     0.00000   -0.16773   -0.23041
 72 N    -0.00000    0.44917   -0.08930
 73 N     0.00000   -0.34675    0.16821
 74 O     0.00000   -0.03251    0.16572
 75 O    -0.00000    0.46978    0.57676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.880657   24.812031    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.932125   26.593131    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.843176   27.287623    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.996716   25.197184    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:57  -2.04   +inf  -458.541892    3      1      
iter:   2  06:43:54  -2.97  -3.04  -458.487725    2      1      
iter:   3  06:45:49  -3.58  -3.32  -458.494131    3      1      
iter:   4  06:47:46  -3.68  -3.52  -458.484327    3      1      
iter:   5  06:49:43  -4.01  -3.68  -458.487307    2      1      
iter:   6  06:51:40  -4.29  -3.73  -458.485491    2      1      
iter:   7  06:53:36  -4.47  -3.94  -458.484801    2      1      
iter:   8  06:55:32  -4.88  -4.06  -458.485901    2      1      
iter:   9  06:57:29  -5.61  -4.45  -458.485831    2      1      
iter:  10  06:59:25  -5.97  -4.50  -458.485758    2      1      
iter:  11  07:01:21  -6.01  -4.65  -458.485317    2      1      
iter:  12  07:03:18  -6.66  -4.73  -458.485453    2      1      
iter:  13  07:05:15  -7.03  -4.83  -458.485486    2      1      
iter:  14  07:07:12  -6.99  -4.92  -458.485614    2      1      
iter:  15  07:09:09  -7.65  -5.18  -458.485612    2      1      

Converged after 15 iterations.

Dipole moment: (-61.874367, -42.671771, 0.649415) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.926706
Potential:     -770.719857
External:        +0.000000
XC:            -521.440580
Entropy (-ST):   -0.190464
Local:          +19.843351
--------------------------
Free energy:   -458.580844
Extrapolated:  -458.485612

Fermi level: -5.94789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.25382    0.21226
  0   322     -6.25332    0.21222
  0   323     -5.92245    0.09705
  0   324     -5.68057    0.01435

  1   321     -6.26996    0.42738
  1   322     -6.25397    0.42455
  1   323     -5.68056    0.02870
  1   324     -5.55737    0.00877



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.37145
  1 Sn   -0.00000    0.00152   -2.34309
  2 Sn   -0.00000    0.01378    1.54058
  3 O    -2.38623   -0.00034   -0.73945
  4 O     2.38623   -0.00034   -0.73945
  5 O     0.00000   -0.01522   -0.05506
  6 O     0.00000   -0.01477    0.26594
  7 Sn    0.00000   -0.00234    0.79149
  8 Sn   -0.00000    0.13591    0.28521
  9 O    -0.92043    0.01509    0.02643
 10 O     0.92043    0.01509    0.02643
 11 O    -0.00000    0.01946   -0.42769
 12 O    -0.00000    0.00530    0.18426
 13 Sn   -0.00000    0.01501   -0.28762
 14 Sn    0.00000   -0.00171   -0.17380
 15 O     0.04958   -0.00054    0.06343
 16 O    -0.04958   -0.00054    0.06343
 17 O    -0.00000    0.06337    0.31289
 18 O    -0.00000    0.07476   -0.00448
 19 Sn   -0.00000    0.03207    0.41602
 20 Sn    0.00000   -0.48992   -0.94102
 21 O    -0.19606    0.06086    0.13539
 22 O     0.19606    0.06086    0.13539
 23 O    -0.00000    0.15993   -0.14407
 24 O    -0.00000    0.00005    1.32854
 25 Sn    0.00000   -0.00576   -2.29631
 26 Sn    0.00000   -0.00057    1.51562
 27 O    -2.40848   -0.02530   -0.75950
 28 O     2.40848   -0.02530   -0.75950
 29 O    -0.00000    0.00161   -0.11832
 30 O    -0.00000    0.00196    0.29305
 31 Sn   -0.00000    0.02207    0.82281
 32 Sn    0.00000   -0.02326    0.44032
 33 O    -0.95813    0.03176   -0.02940
 34 O     0.95813    0.03176   -0.02940
 35 O    -0.00000    0.01012   -0.42638
 36 O     0.00000   -0.00223    0.17548
 37 Sn    0.00000   -0.00802   -0.33617
 38 Sn   -0.00000    0.01443   -0.20414
 39 O     0.05940    0.00287    0.07613
 40 O    -0.05940    0.00287    0.07613
 41 O     0.00000   -0.00320    0.39257
 42 O    -0.00000    0.01173    0.03041
 43 Sn    0.00000   -0.04376    0.18166
 44 Sn    0.00000   -0.27645   -2.47911
 45 O    -0.40846    0.51561    0.31240
 46 O     0.40846    0.51561    0.31240
 47 O     0.00000   -0.00488   -0.09248
 48 O     0.00000   -0.00166    1.37236
 49 Sn   -0.00000    0.00425   -2.29810
 50 Sn    0.00000   -0.01337    1.53895
 51 O    -2.40827    0.02555   -0.75912
 52 O     2.40827    0.02555   -0.75912
 53 O    -0.00000    0.01427   -0.05135
 54 O    -0.00000    0.01217    0.26555
 55 Sn    0.00000   -0.02159    0.82543
 56 Sn    0.00000   -0.10319    0.23642
 57 O    -0.96644   -0.03326   -0.01601
 58 O     0.96644   -0.03326   -0.01601
 59 O    -0.00000    0.00940   -0.44059
 60 O     0.00000   -0.00220    0.17718
 61 Sn   -0.00000    0.00873   -0.34366
 62 Sn    0.00000   -0.00389   -0.22048
 63 O     0.04786   -0.00422    0.08202
 64 O    -0.04786   -0.00422    0.08202
 65 O     0.00000   -0.07075    0.35132
 66 O     0.00000   -0.10738    0.01058
 67 Sn   -0.00000    0.00375    0.28237
 68 Sn   -0.00000    0.62615   -0.38372
 69 O    -0.63703   -0.79802    0.58121
 70 O     0.63703   -0.79802    0.58121
 71 O     0.00000   -0.16490   -0.22597
 72 N    -0.00000    0.60450   -0.15658
 73 N     0.00000   -0.41611    0.05250
 74 O    -0.00000    0.08686    0.19646
 75 O    -0.00000    0.46139    0.68809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.896222   24.792906    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.935372   26.568610    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.844694   27.266533    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.011562   25.183275    ( 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  07:25:30  -2.43   +inf  -458.498651    3      1      
iter:   2  07:27:27  -3.38  -3.46  -458.484349    3      1      
iter:   3  07:29:22  -4.00  -3.63  -458.487707    2      1      
iter:   4  07:31:18  -3.96  -3.78  -458.484605    2      1      
iter:   5  07:33:13  -4.62  -3.94  -458.485777    2      1      
iter:   6  07:35:08  -4.71  -4.01  -458.485073    2      1      
iter:   7  07:37:04  -4.84  -4.19  -458.485308    2      1      
iter:   8  07:39:00  -5.38  -4.45  -458.485526    2      1      
iter:   9  07:40:57  -6.02  -4.71  -458.485534    2      1      
iter:  10  07:42:53  -6.33  -4.74  -458.485411    2      1      
iter:  11  07:44:49  -6.46  -4.91  -458.485418    2      1      
iter:  12  07:46:46  -7.23  -5.02  -458.485442    2      1      
iter:  13  07:48:41  -7.40  -5.10  -458.485402    2      1      
iter:  14  07:50:36  -7.73  -5.27  -458.485467    2      1      

Converged after 14 iterations.

Dipole moment: (-61.874092, -42.672558, 0.640761) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.911521
Potential:     -770.688450
External:        +0.000000
XC:            -521.457453
Entropy (-ST):   -0.190569
Local:          +19.844199
--------------------------
Free energy:   -458.580751
Extrapolated:  -458.485467

Fermi level: -5.95559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.26090    0.21220
  0   322     -6.26040    0.21216
  0   323     -5.92659    0.09511
  0   324     -5.68917    0.01447

  1   321     -6.27698    0.42727
  1   322     -6.26107    0.42444
  1   323     -5.68916    0.02894
  1   324     -5.56305    0.00860



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37012
  1 Sn   -0.00000    0.00152   -2.33953
  2 Sn   -0.00000    0.01379    1.54476
  3 O    -2.38599   -0.00034   -0.74004
  4 O     2.38599   -0.00034   -0.74004
  5 O     0.00000   -0.01522   -0.05793
  6 O     0.00000   -0.01478    0.26249
  7 Sn    0.00000   -0.00232    0.79653
  8 Sn   -0.00000    0.13594    0.29161
  9 O    -0.92045    0.01506    0.02485
 10 O     0.92045    0.01506    0.02485
 11 O    -0.00000    0.01942   -0.43168
 12 O    -0.00000    0.00525    0.17984
 13 Sn   -0.00000    0.01537   -0.28160
 14 Sn    0.00000   -0.00152   -0.16633
 15 O     0.04940   -0.00076    0.06145
 16 O    -0.04940   -0.00076    0.06145
 17 O    -0.00000    0.06177    0.30744
 18 O    -0.00000    0.07205   -0.00706
 19 Sn   -0.00000    0.03378    0.41251
 20 Sn    0.00000   -0.48204   -0.94468
 21 O    -0.19603    0.06049    0.13592
 22 O     0.19603    0.06049    0.13592
 23 O    -0.00000    0.15722   -0.14072
 24 O    -0.00000    0.00005    1.32721
 25 Sn    0.00000   -0.00577   -2.29275
 26 Sn    0.00000   -0.00057    1.51980
 27 O    -2.40824   -0.02529   -0.76009
 28 O     2.40824   -0.02529   -0.76009
 29 O    -0.00000    0.00161   -0.12121
 30 O    -0.00000    0.00196    0.28959
 31 Sn   -0.00000    0.02206    0.82788
 32 Sn    0.00000   -0.02329    0.44662
 33 O    -0.95815    0.03178   -0.03097
 34 O     0.95815    0.03178   -0.03097
 35 O    -0.00000    0.01016   -0.43036
 36 O     0.00000   -0.00218    0.17110
 37 Sn    0.00000   -0.00834   -0.32932
 38 Sn   -0.00000    0.01424   -0.19682
 39 O     0.05925    0.00289    0.07400
 40 O    -0.05925    0.00289    0.07400
 41 O     0.00000   -0.00300    0.38516
 42 O    -0.00000    0.01236    0.02762
 43 Sn    0.00000   -0.04363    0.17706
 44 Sn    0.00000   -0.28254   -2.47833
 45 O    -0.39493    0.49828    0.29931
 46 O     0.39493    0.49828    0.29931
 47 O     0.00000   -0.00476   -0.09269
 48 O     0.00000   -0.00167    1.37103
 49 Sn   -0.00000    0.00426   -2.29455
 50 Sn    0.00000   -0.01338    1.54313
 51 O    -2.40804    0.02554   -0.75971
 52 O     2.40804    0.02554   -0.75971
 53 O    -0.00000    0.01427   -0.05421
 54 O    -0.00000    0.01217    0.26210
 55 Sn    0.00000   -0.02160    0.83048
 56 Sn    0.00000   -0.10318    0.24270
 57 O    -0.96649   -0.03325   -0.01757
 58 O     0.96649   -0.03325   -0.01757
 59 O    -0.00000    0.00939   -0.44456
 60 O     0.00000   -0.00220    0.17303
 61 Sn   -0.00000    0.00861   -0.33700
 62 Sn    0.00000   -0.00391   -0.21402
 63 O     0.04765   -0.00401    0.08004
 64 O    -0.04765   -0.00401    0.08004
 65 O     0.00000   -0.06970    0.34673
 66 O     0.00000   -0.10600    0.00938
 67 Sn   -0.00000    0.00061    0.27932
 68 Sn   -0.00000    0.61703   -0.38098
 69 O    -0.63513   -0.79319    0.57697
 70 O     0.63513   -0.79319    0.57697
 71 O     0.00000   -0.16296   -0.22308
 72 N    -0.00000    0.58384   -0.12809
 73 N     0.00000   -0.32332    0.16340
 74 O     0.00000   -0.00962    0.18529
 75 O    -0.00000    0.35344    0.73870

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.891223   24.800623    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.932979   26.572520    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.847440   27.266776    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.007610   25.189684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:03:24  -3.46   +inf  -458.471547    2      1      
iter:   2  08:05:21  -4.07  -3.28  -458.498363    3      1      
iter:   3  08:07:15  -4.69  -3.50  -458.487437    2      1      
iter:   4  08:09:11  -4.73  -3.88  -458.484536    2      1      
iter:   5  08:11:07  -5.27  -4.15  -458.487254    2      1      
iter:   6  08:13:02  -5.37  -4.23  -458.486562    2      1      
iter:   7  08:14:57  -5.61  -4.45  -458.486503    2      1      
iter:   8  08:16:53  -5.85  -4.48  -458.486020    2      1      
iter:   9  08:18:49  -6.56  -4.94  -458.486006    2      1      
iter:  10  08:20:45  -6.80  -4.97  -458.486021    2      1      
iter:  11  08:22:42  -7.04  -5.18  -458.486002    2      1      
iter:  12  08:24:37  -7.61  -5.31  -458.486003    2      1      

Converged after 12 iterations.

Dipole moment: (-61.874208, -42.670097, 0.629847) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.605701
Potential:     -770.442305
External:        +0.000000
XC:            -521.396841
Entropy (-ST):   -0.190398
Local:          +19.842641
--------------------------
Free energy:   -458.581202
Extrapolated:  -458.486003

Fermi level: -5.96477

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.26984    0.21218
  0   322     -6.26933    0.21213
  0   323     -5.93582    0.09514
  0   324     -5.69813    0.01444

  1   321     -6.28593    0.42723
  1   322     -6.27001    0.42439
  1   323     -5.69812    0.02888
  1   324     -5.57206    0.00859



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.37062
  1 Sn   -0.00000    0.00152   -2.33952
  2 Sn   -0.00000    0.01378    1.54450
  3 O    -2.38622   -0.00034   -0.73973
  4 O     2.38622   -0.00034   -0.73973
  5 O     0.00000   -0.01522   -0.05734
  6 O     0.00000   -0.01477    0.26305
  7 Sn    0.00000   -0.00232    0.79631
  8 Sn   -0.00000    0.13593    0.29097
  9 O    -0.92046    0.01507    0.02528
 10 O     0.92046    0.01507    0.02528
 11 O    -0.00000    0.01942   -0.43131
 12 O    -0.00000    0.00519    0.18042
 13 Sn   -0.00000    0.01532   -0.28232
 14 Sn    0.00000   -0.00135   -0.16705
 15 O     0.04940   -0.00072    0.06167
 16 O    -0.04940   -0.00072    0.06167
 17 O    -0.00000    0.06209    0.30822
 18 O    -0.00000    0.07307   -0.00663
 19 Sn   -0.00000    0.03369    0.41439
 20 Sn    0.00000   -0.48460   -0.94344
 21 O    -0.19621    0.06066    0.13531
 22 O     0.19621    0.06066    0.13531
 23 O    -0.00000    0.15725   -0.14319
 24 O    -0.00000    0.00005    1.32768
 25 Sn    0.00000   -0.00576   -2.29276
 26 Sn    0.00000   -0.00057    1.51951
 27 O    -2.40846   -0.02530   -0.75976
 28 O     2.40846   -0.02530   -0.75976
 29 O    -0.00000    0.00161   -0.12061
 30 O    -0.00000    0.00196    0.29013
 31 Sn   -0.00000    0.02203    0.82769
 32 Sn    0.00000   -0.02329    0.44611
 33 O    -0.95816    0.03177   -0.03053
 34 O     0.95816    0.03177   -0.03053
 35 O    -0.00000    0.01016   -0.42996
 36 O     0.00000   -0.00217    0.17170
 37 Sn    0.00000   -0.00809   -0.33032
 38 Sn   -0.00000    0.01423   -0.19746
 39 O     0.05931    0.00276    0.07421
 40 O    -0.05931    0.00276    0.07421
 41 O     0.00000   -0.00282    0.38664
 42 O    -0.00000    0.01225    0.02686
 43 Sn    0.00000   -0.04454    0.17772
 44 Sn    0.00000   -0.28262   -2.47134
 45 O    -0.39621    0.50018    0.29903
 46 O     0.39621    0.50018    0.29903
 47 O     0.00000   -0.00454   -0.09455
 48 O     0.00000   -0.00168    1.37153
 49 Sn   -0.00000    0.00426   -2.29455
 50 Sn    0.00000   -0.01337    1.54287
 51 O    -2.40826    0.02555   -0.75939
 52 O     2.40826    0.02555   -0.75939
 53 O    -0.00000    0.01427   -0.05363
 54 O    -0.00000    0.01216    0.26267
 55 Sn    0.00000   -0.02157    0.83028
 56 Sn    0.00000   -0.10318    0.24208
 57 O    -0.96649   -0.03325   -0.01714
 58 O     0.96649   -0.03325   -0.01714
 59 O    -0.00000    0.00940   -0.44418
 60 O     0.00000   -0.00215    0.17358
 61 Sn   -0.00000    0.00841   -0.33794
 62 Sn    0.00000   -0.00403   -0.21452
 63 O     0.04773   -0.00392    0.08022
 64 O    -0.04773   -0.00392    0.08022
 65 O     0.00000   -0.07007    0.34734
 66 O     0.00000   -0.10658    0.00922
 67 Sn   -0.00000    0.00215    0.27956
 68 Sn   -0.00000    0.61997   -0.38183
 69 O    -0.63414   -0.79147    0.57524
 70 O     0.63414   -0.79147    0.57524
 71 O     0.00000   -0.16282   -0.22503
 72 N    -0.00000    0.59806   -0.16179
 73 N     0.00000   -0.14711    0.25326
 74 O     0.00000   -0.14743    0.12679
 75 O    -0.00000    0.28150    0.68271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.888162   24.808428    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.931405   26.576055    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.853763   27.262569    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.002111   25.201462    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:37:56  -3.10   +inf  -458.481552    3      1      
iter:   2  08:39:56  -3.87  -3.55  -458.494342    3      1      
iter:   3  08:41:56  -4.33  -3.75  -458.489734    2      1      
iter:   4  08:43:56  -4.54  -3.99  -458.489266    3      1      
iter:   5  08:45:56  -4.83  -4.21  -458.491148    2      1      
iter:   6  08:47:57  -5.04  -4.20  -458.489979    2      1      
iter:   7  08:49:57  -5.48  -4.45  -458.489727    2      1      
iter:   8  08:51:54  -5.69  -4.63  -458.489373    2      1      
iter:   9  08:53:49  -6.29  -4.86  -458.489412    2      1      
iter:  10  08:55:43  -6.57  -4.96  -458.489417    2      1      
iter:  11  08:57:38  -6.91  -5.11  -458.489412    2      1      
iter:  12  08:59:33  -7.35  -5.26  -458.489406    2      1      
iter:  13  09:01:29  -7.61  -5.31  -458.489415    2      1      

Converged after 13 iterations.

Dipole moment: (-61.874237, -42.666352, 0.620526) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.554223
Potential:     -770.404596
External:        +0.000000
XC:            -521.388422
Entropy (-ST):   -0.188276
Local:          +19.843519
--------------------------
Free energy:   -458.583553
Extrapolated:  -458.489415

Fermi level: -5.97249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.27755    0.21218
  0   322     -6.27706    0.21213
  0   323     -5.94365    0.09520
  0   324     -5.70304    0.01407

  1   321     -6.29364    0.42723
  1   322     -6.27772    0.42439
  1   323     -5.70303    0.02813
  1   324     -5.57977    0.00859



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.37072
  1 Sn   -0.00000    0.00153   -2.33988
  2 Sn   -0.00000    0.01379    1.54410
  3 O    -2.38620   -0.00034   -0.73978
  4 O     2.38620   -0.00034   -0.73978
  5 O     0.00000   -0.01523   -0.05731
  6 O     0.00000   -0.01478    0.26312
  7 Sn    0.00000   -0.00231    0.79603
  8 Sn   -0.00000    0.13595    0.29081
  9 O    -0.92044    0.01505    0.02525
 10 O     0.92044    0.01505    0.02525
 11 O    -0.00000    0.01940   -0.43123
 12 O    -0.00000    0.00518    0.18039
 13 Sn   -0.00000    0.01558   -0.28243
 14 Sn    0.00000   -0.00125   -0.16709
 15 O     0.04944   -0.00084    0.06166
 16 O    -0.04944   -0.00084    0.06166
 17 O    -0.00000    0.06213    0.30789
 18 O    -0.00000    0.07318   -0.00719
 19 Sn   -0.00000    0.03410    0.41536
 20 Sn    0.00000   -0.48442   -0.94170
 21 O    -0.19612    0.06031    0.13510
 22 O     0.19612    0.06031    0.13510
 23 O    -0.00000    0.15749   -0.14338
 24 O    -0.00000    0.00005    1.32781
 25 Sn    0.00000   -0.00576   -2.29311
 26 Sn    0.00000   -0.00058    1.51913
 27 O    -2.40845   -0.02530   -0.75982
 28 O     2.40845   -0.02530   -0.75982
 29 O    -0.00000    0.00161   -0.12058
 30 O    -0.00000    0.00197    0.29020
 31 Sn   -0.00000    0.02203    0.82744
 32 Sn    0.00000   -0.02330    0.44593
 33 O    -0.95813    0.03177   -0.03058
 34 O     0.95813    0.03177   -0.03058
 35 O    -0.00000    0.01018   -0.42989
 36 O     0.00000   -0.00214    0.17167
 37 Sn    0.00000   -0.00822   -0.33008
 38 Sn   -0.00000    0.01411   -0.19746
 39 O     0.05936    0.00286    0.07424
 40 O    -0.05936    0.00286    0.07424
 41 O     0.00000   -0.00256    0.38812
 42 O    -0.00000    0.01251    0.02710
 43 Sn    0.00000   -0.04422    0.17911
 44 Sn    0.00000   -0.28906   -2.45938
 45 O    -0.39820    0.50124    0.30142
 46 O     0.39820    0.50124    0.30142
 47 O     0.00000   -0.00404   -0.09416
 48 O     0.00000   -0.00168    1.37163
 49 Sn   -0.00000    0.00425   -2.29491
 50 Sn    0.00000   -0.01338    1.54247
 51 O    -2.40824    0.02555   -0.75944
 52 O     2.40824    0.02555   -0.75944
 53 O    -0.00000    0.01427   -0.05358
 54 O    -0.00000    0.01217    0.26275
 55 Sn    0.00000   -0.02158    0.83000
 56 Sn    0.00000   -0.10318    0.24188
 57 O    -0.96647   -0.03323   -0.01717
 58 O     0.96647   -0.03323   -0.01717
 59 O    -0.00000    0.00939   -0.44408
 60 O     0.00000   -0.00217    0.17368
 61 Sn   -0.00000    0.00829   -0.33808
 62 Sn    0.00000   -0.00402   -0.21483
 63 O     0.04775   -0.00390    0.08034
 64 O    -0.04775   -0.00390    0.08034
 65 O     0.00000   -0.07047    0.34753
 66 O     0.00000   -0.10700    0.00901
 67 Sn   -0.00000    0.00153    0.28046
 68 Sn   -0.00000    0.62230   -0.38155
 69 O    -0.63383   -0.79076    0.57625
 70 O     0.63383   -0.79076    0.57625
 71 O     0.00000   -0.16345   -0.22503
 72 N    -0.00000    0.62536   -0.25362
 73 N     0.00000   -0.00958    0.33676
 74 O     0.00000   -0.28521    0.12497
 75 O    -0.00000    0.33967    0.65167

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.871649   24.828612    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.927865   26.597799    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.856567   27.276265    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.984999   25.219086    ( 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  09:14:17  -2.45   +inf  -458.484927    3      1      
iter:   2  09:16:16  -3.40  -3.62  -458.490194    3      1      
iter:   3  09:18:15  -3.95  -3.72  -458.486915    2      1      
iter:   4  09:20:12  -3.97  -3.81  -458.487061    3      1      
iter:   5  09:22:08  -4.54  -4.00  -458.486842    2      1      
iter:   6  09:24:03  -4.64  -4.11  -458.486198    2      1      
iter:   7  09:25:59  -4.96  -4.28  -458.486292    2      1      
iter:   8  09:27:56  -5.40  -4.57  -458.486230    2      1      
iter:   9  09:29:53  -6.08  -4.67  -458.486290    2      1      
iter:  10  09:31:49  -6.44  -4.73  -458.486210    2      1      
iter:  11  09:33:44  -6.38  -4.90  -458.486447    2      1      
iter:  12  09:35:41  -6.79  -4.93  -458.486359    2      1      
iter:  13  09:37:36  -7.28  -5.16  -458.486361    2      1      
iter:  14  09:39:33  -7.53  -5.14  -458.486344    2      1      

Converged after 14 iterations.

Dipole moment: (-61.874488, -42.663222, 0.620754) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.569675
Potential:     -770.427108
External:        +0.000000
XC:            -521.381273
Entropy (-ST):   -0.186743
Local:          +19.845733
--------------------------
Free energy:   -458.579716
Extrapolated:  -458.486344

Fermi level: -5.97177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.27735    0.21223
  0   322     -6.27686    0.21218
  0   323     -5.94613    0.09695
  0   324     -5.69944    0.01369

  1   321     -6.29350    0.42732
  1   322     -6.27750    0.42449
  1   323     -5.69943    0.02738
  1   324     -5.58088    0.00874



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.37144
  1 Sn   -0.00000    0.00152   -2.34282
  2 Sn   -0.00000    0.01379    1.54072
  3 O    -2.38617   -0.00034   -0.73876
  4 O     2.38617   -0.00034   -0.73876
  5 O     0.00000   -0.01523   -0.05440
  6 O     0.00000   -0.01478    0.26639
  7 Sn    0.00000   -0.00233    0.79181
  8 Sn   -0.00000    0.13593    0.28551
  9 O    -0.92038    0.01506    0.02685
 10 O     0.92038    0.01506    0.02685
 11 O    -0.00000    0.01941   -0.42764
 12 O    -0.00000    0.00520    0.18425
 13 Sn   -0.00000    0.01533   -0.28754
 14 Sn    0.00000   -0.00125   -0.17347
 15 O     0.04969   -0.00070    0.06346
 16 O    -0.04969   -0.00070    0.06346
 17 O    -0.00000    0.06362    0.31265
 18 O    -0.00000    0.07579   -0.00537
 19 Sn   -0.00000    0.03297    0.41991
 20 Sn    0.00000   -0.49290   -0.93809
 21 O    -0.19641    0.06065    0.13485
 22 O     0.19641    0.06065    0.13485
 23 O    -0.00000    0.15981   -0.14640
 24 O    -0.00000    0.00005    1.32853
 25 Sn    0.00000   -0.00577   -2.29603
 26 Sn    0.00000   -0.00058    1.51575
 27 O    -2.40842   -0.02529   -0.75881
 28 O     2.40842   -0.02529   -0.75881
 29 O    -0.00000    0.00161   -0.11768
 30 O    -0.00000    0.00196    0.29347
 31 Sn   -0.00000    0.02202    0.82325
 32 Sn    0.00000   -0.02329    0.44072
 33 O    -0.95808    0.03174   -0.02898
 34 O     0.95808    0.03174   -0.02898
 35 O    -0.00000    0.01017   -0.42628
 36 O     0.00000   -0.00215    0.17546
 37 Sn    0.00000   -0.00799   -0.33570
 38 Sn   -0.00000    0.01414   -0.20358
 39 O     0.05958    0.00288    0.07624
 40 O    -0.05958    0.00288    0.07624
 41 O     0.00000   -0.00252    0.39562
 42 O    -0.00000    0.01211    0.02960
 43 Sn    0.00000   -0.04482    0.18277
 44 Sn    0.00000   -0.28304   -2.46731
 45 O    -0.40822    0.51525    0.31124
 46 O     0.40822    0.51525    0.31124
 47 O     0.00000   -0.00387   -0.09375
 48 O     0.00000   -0.00168    1.37235
 49 Sn   -0.00000    0.00426   -2.29783
 50 Sn    0.00000   -0.01338    1.53909
 51 O    -2.40821    0.02554   -0.75843
 52 O     2.40821    0.02554   -0.75843
 53 O    -0.00000    0.01427   -0.05068
 54 O    -0.00000    0.01217    0.26602
 55 Sn    0.00000   -0.02156    0.82579
 56 Sn    0.00000   -0.10318    0.23669
 57 O    -0.96640   -0.03321   -0.01558
 58 O     0.96640   -0.03321   -0.01558
 59 O    -0.00000    0.00940   -0.44049
 60 O     0.00000   -0.00217    0.17739
 61 Sn   -0.00000    0.00835   -0.34385
 62 Sn    0.00000   -0.00402   -0.22045
 63 O     0.04799   -0.00408    0.08220
 64 O    -0.04799   -0.00408    0.08220
 65 O     0.00000   -0.07164    0.35171
 66 O     0.00000   -0.10849    0.00948
 67 Sn   -0.00000    0.00450    0.28309
 68 Sn   -0.00000    0.63174   -0.38358
 69 O    -0.63476   -0.79349    0.57940
 70 O     0.63476   -0.79349    0.57940
 71 O     0.00000   -0.16522   -0.22744
 72 N    -0.00000    0.54281   -0.28037
 73 N    -0.00000    0.04664    0.29604
 74 O     0.00000   -0.26204    0.12386
 75 O    -0.00000    0.41512    0.56787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.865225   24.832926    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.928177   26.605645    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.855384   27.284356    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.979229   25.221826    ( 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  09:48:52  -3.35   +inf  -458.487837    2      1      
iter:   2  09:50:51  -4.30  -4.00  -458.484394    2      1      
iter:   3  09:52:51  -4.92  -4.09  -458.485436    2      1      
iter:   4  09:54:50  -4.90  -4.23  -458.484783    3      1      
iter:   5  09:56:46  -5.60  -4.48  -458.484898    2      1      
iter:   6  09:58:40  -5.49  -4.56  -458.484792    2      1      
iter:   7  10:00:35  -5.77  -4.71  -458.484772    2      1      
iter:   8  10:02:30  -6.34  -5.02  -458.484780    2      1      
iter:   9  10:04:25  -6.94  -5.19  -458.484811    2      1      
iter:  10  10:06:20  -7.39  -5.25  -458.484767    2      1      
iter:  11  10:08:14  -7.66  -5.37  -458.484820    2      1      

Converged after 11 iterations.

Dipole moment: (-61.874584, -42.663868, 0.626552) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.636841
Potential:     -770.487392
External:        +0.000000
XC:            -521.387700
Entropy (-ST):   -0.186974
Local:          +19.846918
--------------------------
Free energy:   -458.578307
Extrapolated:  -458.484820

Fermi level: -5.96662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.27252    0.21226
  0   322     -6.27201    0.21221
  0   323     -5.94240    0.09772
  0   324     -5.69420    0.01368

  1   321     -6.28868    0.42738
  1   322     -6.27265    0.42454
  1   323     -5.69420    0.02736
  1   324     -5.57663    0.00882



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37171
  1 Sn   -0.00000    0.00152   -2.34398
  2 Sn   -0.00000    0.01378    1.53971
  3 O    -2.38598   -0.00034   -0.73836
  4 O     2.38598   -0.00034   -0.73836
  5 O     0.00000   -0.01522   -0.05331
  6 O     0.00000   -0.01478    0.26764
  7 Sn    0.00000   -0.00233    0.79008
  8 Sn   -0.00000    0.13591    0.28335
  9 O    -0.92035    0.01508    0.02746
 10 O     0.92035    0.01508    0.02746
 11 O    -0.00000    0.01943   -0.42614
 12 O    -0.00000    0.00524    0.18581
 13 Sn   -0.00000    0.01509   -0.28952
 14 Sn    0.00000   -0.00140   -0.17630
 15 O     0.04980   -0.00058    0.06419
 16 O    -0.04980   -0.00058    0.06419
 17 O    -0.00000    0.06428    0.31460
 18 O    -0.00000    0.07664   -0.00470
 19 Sn   -0.00000    0.03197    0.42099
 20 Sn    0.00000   -0.49451   -0.93519
 21 O    -0.19653    0.06094    0.13489
 22 O     0.19653    0.06094    0.13489
 23 O    -0.00000    0.16104   -0.14726
 24 O    -0.00000    0.00005    1.32879
 25 Sn    0.00000   -0.00577   -2.29720
 26 Sn    0.00000   -0.00057    1.51474
 27 O    -2.40824   -0.02529   -0.75840
 28 O     2.40824   -0.02529   -0.75840
 29 O    -0.00000    0.00161   -0.11657
 30 O    -0.00000    0.00196    0.29473
 31 Sn   -0.00000    0.02204    0.82147
 32 Sn    0.00000   -0.02327    0.43857
 33 O    -0.95804    0.03173   -0.02839
 34 O     0.95804    0.03173   -0.02839
 35 O    -0.00000    0.01015   -0.42484
 36 O     0.00000   -0.00219    0.17692
 37 Sn    0.00000   -0.00793   -0.33791
 38 Sn   -0.00000    0.01429   -0.20603
 39 O     0.05965    0.00290    0.07706
 40 O    -0.05965    0.00290    0.07706
 41 O     0.00000   -0.00288    0.39786
 42 O    -0.00000    0.01169    0.03097
 43 Sn    0.00000   -0.04302    0.18551
 44 Sn    0.00000   -0.27842   -2.46514
 45 O    -0.41542    0.52426    0.31795
 46 O     0.41542    0.52426    0.31795
 47 O     0.00000   -0.00421   -0.09421
 48 O     0.00000   -0.00167    1.37262
 49 Sn   -0.00000    0.00427   -2.29899
 50 Sn    0.00000   -0.01337    1.53808
 51 O    -2.40803    0.02554   -0.75803
 52 O     2.40803    0.02554   -0.75803
 53 O    -0.00000    0.01427   -0.04960
 54 O    -0.00000    0.01218    0.26726
 55 Sn    0.00000   -0.02158    0.82405
 56 Sn    0.00000   -0.10319    0.23458
 57 O    -0.96635   -0.03322   -0.01500
 58 O     0.96635   -0.03322   -0.01500
 59 O    -0.00000    0.00941   -0.43902
 60 O     0.00000   -0.00217    0.17877
 61 Sn   -0.00000    0.00859   -0.34589
 62 Sn    0.00000   -0.00402   -0.22271
 63 O     0.04807   -0.00422    0.08294
 64 O    -0.04807   -0.00422    0.08294
 65 O     0.00000   -0.07185    0.35300
 66 O     0.00000   -0.10868    0.00993
 67 Sn   -0.00000    0.00415    0.28532
 68 Sn   -0.00000    0.63359   -0.38313
 69 O    -0.63662   -0.79740    0.58207
 70 O     0.63662   -0.79740    0.58207
 71 O     0.00000   -0.16593   -0.22822
 72 N    -0.00000    0.50506   -0.20718
 73 N     0.00000   -0.08517    0.27116
 74 O     0.00000   -0.16707    0.15031
 75 O    -0.00000    0.39808    0.53419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.838025   24.854610    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.927114   26.636473    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.852245   27.315327    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.955542   25.234633    ( 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  10:18:45  -2.15   +inf  -458.484023    3      1      
iter:   2  10:20:31  -3.13  -3.51  -458.479084    3      1      
iter:   3  10:22:17  -3.73  -3.57  -458.480778    2      1      
iter:   4  10:24:04  -3.62  -3.67  -458.476852    3      1      
iter:   5  10:25:51  -4.57  -3.92  -458.476827    2      1      
iter:   6  10:27:38  -4.48  -3.98  -458.476292    2      1      
iter:   7  10:29:26  -4.52  -4.18  -458.476364    3      1      
iter:   8  10:31:14  -5.25  -4.40  -458.476174    2      1      
iter:   9  10:33:02  -5.81  -4.58  -458.476553    2      1      
iter:  10  10:34:50  -6.23  -4.64  -458.476306    2      1      
iter:  11  10:36:38  -6.31  -4.71  -458.476492    2      1      
iter:  12  10:38:26  -6.48  -4.89  -458.476490    2      1      
iter:  13  10:40:14  -6.89  -4.94  -458.476497    2      1      
iter:  14  10:42:02  -7.30  -5.00  -458.476511    2      1      
iter:  15  10:43:50  -7.46  -5.13  -458.476507    2      1      

Converged after 15 iterations.

Dipole moment: (-61.874943, -42.663555, 0.635466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.640811
Potential:     -770.507898
External:        +0.000000
XC:            -521.360525
Entropy (-ST):   -0.188517
Local:          +19.845363
--------------------------
Free energy:   -458.570766
Extrapolated:  -458.476507

Fermi level: -5.95824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.26521    0.21236
  0   322     -6.26471    0.21231
  0   323     -5.93967    0.10083
  0   324     -5.68632    0.01375

  1   321     -6.28146    0.42757
  1   322     -6.26531    0.42474
  1   323     -5.68632    0.02749
  1   324     -5.57149    0.00910



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37347
  1 Sn   -0.00000    0.00152   -2.34876
  2 Sn   -0.00000    0.01379    1.53475
  3 O    -2.38585   -0.00034   -0.73675
  4 O     2.38585   -0.00034   -0.73675
  5 O     0.00000   -0.01522   -0.04887
  6 O     0.00000   -0.01477    0.27277
  7 Sn    0.00000   -0.00238    0.78314
  8 Sn   -0.00000    0.13585    0.27454
  9 O    -0.92027    0.01513    0.02998
 10 O     0.92027    0.01513    0.02998
 11 O    -0.00000    0.01949   -0.42042
 12 O    -0.00000    0.00532    0.19220
 13 Sn   -0.00000    0.01404   -0.29803
 14 Sn    0.00000   -0.00180   -0.18716
 15 O     0.05013   -0.00002    0.06700
 16 O    -0.05013   -0.00002    0.06700
 17 O    -0.00000    0.06724    0.32320
 18 O    -0.00000    0.08117   -0.00081
 19 Sn   -0.00000    0.02893    0.42658
 20 Sn    0.00000   -0.51056   -0.93217
 21 O    -0.19700    0.06252    0.13456
 22 O     0.19700    0.06252    0.13456
 23 O    -0.00000    0.16525   -0.15179
 24 O    -0.00000    0.00005    1.33055
 25 Sn    0.00000   -0.00576   -2.30197
 26 Sn    0.00000   -0.00057    1.50979
 27 O    -2.40810   -0.02529   -0.75679
 28 O     2.40810   -0.02529   -0.75679
 29 O    -0.00000    0.00160   -0.11213
 30 O    -0.00000    0.00194    0.29985
 31 Sn   -0.00000    0.02205    0.81449
 32 Sn    0.00000   -0.02320    0.42984
 33 O    -0.95798    0.03167   -0.02588
 34 O     0.95798    0.03167   -0.02588
 35 O    -0.00000    0.01006   -0.41911
 36 O     0.00000   -0.00232    0.18299
 37 Sn    0.00000   -0.00759   -0.34796
 38 Sn   -0.00000    0.01492   -0.21603
 39 O     0.06000    0.00279    0.08011
 40 O    -0.06000    0.00279    0.08011
 41 O     0.00000   -0.00367    0.40924
 42 O    -0.00000    0.01036    0.03529
 43 Sn    0.00000   -0.04220    0.19004
 44 Sn    0.00000   -0.24864   -2.50302
 45 O    -0.43264    0.55097    0.33261
 46 O     0.43264    0.55097    0.33261
 47 O     0.00000   -0.00522   -0.09610
 48 O     0.00000   -0.00167    1.37437
 49 Sn   -0.00000    0.00426   -2.30375
 50 Sn    0.00000   -0.01338    1.53313
 51 O    -2.40790    0.02554   -0.75642
 52 O     2.40790    0.02554   -0.75642
 53 O    -0.00000    0.01428   -0.04516
 54 O    -0.00000    0.01219    0.27236
 55 Sn    0.00000   -0.02155    0.81718
 56 Sn    0.00000   -0.10322    0.22604
 57 O    -0.96624   -0.03322   -0.01251
 58 O     0.96624   -0.03322   -0.01251
 59 O    -0.00000    0.00946   -0.43329
 60 O     0.00000   -0.00212    0.18451
 61 Sn   -0.00000    0.00935   -0.35471
 62 Sn    0.00000   -0.00422   -0.23153
 63 O     0.04851   -0.00467    0.08575
 64 O    -0.04851   -0.00467    0.08575
 65 O     0.00000   -0.07323    0.35902
 66 O     0.00000   -0.11041    0.01080
 67 Sn   -0.00000    0.00796    0.28883
 68 Sn   -0.00000    0.64417   -0.38614
 69 O    -0.63892   -0.80510    0.58533
 70 O     0.63892   -0.80510    0.58533
 71 O     0.00000   -0.16810   -0.23198
 72 N    -0.00000    0.58534   -0.12960
 73 N     0.00000   -0.39564    0.21691
 74 O     0.00000   -0.11695    0.24425
 75 O    -0.00000    0.43501    0.36598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.837569   24.851365    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.926061   26.633874    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.849027   27.316397    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.957204   25.226264    ( 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  10:56:13  -3.59   +inf  -458.472741    2      1      
iter:   2  10:58:00  -4.43  -4.21  -458.474178    2      1      
iter:   3  10:59:48  -4.86  -4.31  -458.473494    2      1      
iter:   4  11:01:35  -5.03  -4.40  -458.473935    2      1      
iter:   5  11:03:22  -5.39  -4.55  -458.474021    2      1      
iter:   6  11:05:09  -5.70  -4.72  -458.474075    2      1      
iter:   7  11:06:55  -6.07  -4.81  -458.474048    2      1      
iter:   8  11:08:41  -6.48  -5.07  -458.474066    2      1      
iter:   9  11:10:27  -6.89  -5.15  -458.474094    2      1      
iter:  10  11:12:13  -7.31  -5.36  -458.474053    2      1      
iter:  11  11:14:00  -7.75  -5.46  -458.474065    2      1      

Converged after 11 iterations.

Dipole moment: (-61.875028, -42.664500, 0.634546) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.525988
Potential:     -770.414476
External:        +0.000000
XC:            -521.334183
Entropy (-ST):   -0.190123
Local:          +19.843667
--------------------------
Free energy:   -458.569127
Extrapolated:  -458.474065

Fermi level: -5.95904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.26603    0.21236
  0   322     -6.26553    0.21232
  0   323     -5.94045    0.10082
  0   324     -5.68942    0.01404

  1   321     -6.28228    0.42757
  1   322     -6.26614    0.42475
  1   323     -5.68942    0.02809
  1   324     -5.57217    0.00909



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37384
  1 Sn   -0.00000    0.00152   -2.34888
  2 Sn   -0.00000    0.01379    1.53446
  3 O    -2.38612   -0.00034   -0.73716
  4 O     2.38612   -0.00034   -0.73716
  5 O     0.00000   -0.01522   -0.04902
  6 O     0.00000   -0.01477    0.27287
  7 Sn    0.00000   -0.00239    0.78278
  8 Sn   -0.00000    0.13584    0.27383
  9 O    -0.92029    0.01514    0.03007
 10 O     0.92029    0.01514    0.03007
 11 O    -0.00000    0.01951   -0.42013
 12 O    -0.00000    0.00533    0.19256
 13 Sn   -0.00000    0.01380   -0.29847
 14 Sn    0.00000   -0.00188   -0.18802
 15 O     0.05016    0.00004    0.06712
 16 O    -0.05016    0.00004    0.06712
 17 O    -0.00000    0.06742    0.32362
 18 O    -0.00000    0.08127   -0.00064
 19 Sn   -0.00000    0.02803    0.42656
 20 Sn    0.00000   -0.51033   -0.93005
 21 O    -0.19713    0.06257    0.13443
 22 O     0.19713    0.06257    0.13443
 23 O    -0.00000    0.16573   -0.15289
 24 O    -0.00000    0.00005    1.33093
 25 Sn    0.00000   -0.00576   -2.30210
 26 Sn    0.00000   -0.00057    1.50951
 27 O    -2.40838   -0.02529   -0.75720
 28 O     2.40838   -0.02529   -0.75720
 29 O    -0.00000    0.00160   -0.11228
 30 O    -0.00000    0.00194    0.29997
 31 Sn   -0.00000    0.02207    0.81412
 32 Sn    0.00000   -0.02319    0.42914
 33 O    -0.95801    0.03167   -0.02579
 34 O     0.95801    0.03167   -0.02579
 35 O    -0.00000    0.01005   -0.41886
 36 O     0.00000   -0.00233    0.18332
 37 Sn    0.00000   -0.00751   -0.34849
 38 Sn   -0.00000    0.01501   -0.21654
 39 O     0.06004    0.00278    0.08031
 40 O    -0.06004    0.00278    0.08031
 41 O     0.00000   -0.00402    0.40879
 42 O    -0.00000    0.01002    0.03561
 43 Sn    0.00000   -0.04042    0.19184
 44 Sn    0.00000   -0.24430   -2.50065
 45 O    -0.43623    0.55610    0.33554
 46 O     0.43623    0.55610    0.33554
 47 O     0.00000   -0.00541   -0.09741
 48 O     0.00000   -0.00167    1.37474
 49 Sn   -0.00000    0.00426   -2.30389
 50 Sn    0.00000   -0.01338    1.53285
 51 O    -2.40817    0.02554   -0.75683
 52 O     2.40817    0.02554   -0.75683
 53 O    -0.00000    0.01428   -0.04531
 54 O    -0.00000    0.01219    0.27247
 55 Sn    0.00000   -0.02155    0.81680
 56 Sn    0.00000   -0.10321    0.22540
 57 O    -0.96626   -0.03323   -0.01244
 58 O     0.96626   -0.03323   -0.01244
 59 O    -0.00000    0.00946   -0.43304
 60 O     0.00000   -0.00212    0.18472
 61 Sn   -0.00000    0.00956   -0.35512
 62 Sn    0.00000   -0.00423   -0.23181
 63 O     0.04852   -0.00472    0.08583
 64 O    -0.04852   -0.00472    0.08583
 65 O     0.00000   -0.07302    0.35902
 66 O     0.00000   -0.11011    0.01119
 67 Sn   -0.00000    0.00725    0.29051
 68 Sn   -0.00000    0.64337   -0.38510
 69 O    -0.64076   -0.80843    0.58673
 70 O     0.64076   -0.80843    0.58673
 71 O     0.00000   -0.16839   -0.23288
 72 N    -0.00000    0.54482   -0.11723
 73 N     0.00000   -0.33412    0.22146
 74 O     0.00000   -0.12763    0.18358
 75 O    -0.00000    0.43736    0.38672

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.846259   24.833470    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.924122   26.611927    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.842185   27.303568    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.971136   25.196862    ( 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  11:22:30  -2.36   +inf  -458.468512    3      1      
iter:   2  11:24:20  -3.28  -3.55  -458.459659    2      1      
iter:   3  11:26:10  -3.84  -3.66  -458.462751    2      1      
iter:   4  11:28:01  -3.91  -3.78  -458.461681    2      1      
iter:   5  11:29:53  -4.46  -3.99  -458.462195    2      1      
iter:   6  11:31:44  -4.66  -4.06  -458.461726    2      1      
iter:   7  11:33:37  -4.73  -4.24  -458.461983    3      1      
iter:   8  11:35:29  -5.32  -4.41  -458.462158    2      1      
iter:   9  11:37:20  -5.80  -4.58  -458.462157    2      1      
iter:  10  11:39:11  -6.07  -4.63  -458.461857    2      1      
iter:  11  11:41:01  -6.37  -4.90  -458.462060    2      1      
iter:  12  11:42:48  -6.78  -5.00  -458.461942    2      1      
iter:  13  11:44:36  -7.13  -5.10  -458.461979    2      1      
iter:  14  11:46:24  -7.50  -5.11  -458.461920    2      1      

Converged after 14 iterations.

Dipole moment: (-61.875070, -42.666742, 0.624834) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.253566
Potential:     -770.165118
External:        +0.000000
XC:            -521.294887
Entropy (-ST):   -0.193793
Local:          +19.841416
--------------------------
Free energy:   -458.558816
Extrapolated:  -458.461920

Fermi level: -5.96750

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.27398    0.21231
  0   322     -6.27348    0.21227
  0   323     -5.94679    0.09964
  0   324     -5.70354    0.01481

  1   321     -6.29021    0.42748
  1   322     -6.27410    0.42465
  1   323     -5.70353    0.02961
  1   324     -5.57942    0.00899



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37335
  1 Sn   -0.00000    0.00152   -2.34764
  2 Sn   -0.00000    0.01378    1.53563
  3 O    -2.38613   -0.00033   -0.73771
  4 O     2.38613   -0.00033   -0.73771
  5 O     0.00000   -0.01521   -0.05051
  6 O     0.00000   -0.01477    0.27115
  7 Sn    0.00000   -0.00240    0.78493
  8 Sn   -0.00000    0.13581    0.27662
  9 O    -0.92033    0.01516    0.02915
 10 O     0.92033    0.01516    0.02915
 11 O    -0.00000    0.01953   -0.42200
 12 O    -0.00000    0.00536    0.19068
 13 Sn   -0.00000    0.01344   -0.29577
 14 Sn    0.00000   -0.00204   -0.18494
 15 O     0.05015    0.00016    0.06619
 16 O    -0.05015    0.00016    0.06619
 17 O    -0.00000    0.06694    0.32188
 18 O    -0.00000    0.08025   -0.00136
 19 Sn   -0.00000    0.02785    0.42521
 20 Sn    0.00000   -0.50710   -0.93005
 21 O    -0.19714    0.06305    0.13434
 22 O     0.19714    0.06305    0.13434
 23 O    -0.00000    0.16502   -0.15277
 24 O    -0.00000    0.00005    1.33043
 25 Sn    0.00000   -0.00576   -2.30087
 26 Sn    0.00000   -0.00057    1.51069
 27 O    -2.40838   -0.02529   -0.75776
 28 O     2.40838   -0.02529   -0.75776
 29 O    -0.00000    0.00159   -0.11378
 30 O    -0.00000    0.00194    0.29825
 31 Sn   -0.00000    0.02209    0.81621
 32 Sn    0.00000   -0.02317    0.43192
 33 O    -0.95806    0.03169   -0.02670
 34 O     0.95806    0.03169   -0.02670
 35 O    -0.00000    0.01001   -0.42075
 36 O     0.00000   -0.00238    0.18146
 37 Sn    0.00000   -0.00740   -0.34618
 38 Sn   -0.00000    0.01519   -0.21322
 39 O     0.06004    0.00269    0.07928
 40 O    -0.06004    0.00269    0.07928
 41 O     0.00000   -0.00443    0.40282
 42 O    -0.00000    0.00984    0.03329
 43 Sn    0.00000   -0.03931    0.19162
 44 Sn    0.00000   -0.23572   -2.50386
 45 O    -0.43197    0.55482    0.32899
 46 O     0.43197    0.55482    0.32899
 47 O     0.00000   -0.00608   -0.09940
 48 O     0.00000   -0.00167    1.37426
 49 Sn   -0.00000    0.00426   -2.30265
 50 Sn    0.00000   -0.01338    1.53401
 51 O    -2.40818    0.02553   -0.75739
 52 O     2.40818    0.02553   -0.75739
 53 O    -0.00000    0.01428   -0.04679
 54 O    -0.00000    0.01219    0.27073
 55 Sn    0.00000   -0.02156    0.81892
 56 Sn    0.00000   -0.10321    0.22824
 57 O    -0.96631   -0.03327   -0.01336
 58 O     0.96631   -0.03327   -0.01336
 59 O    -0.00000    0.00946   -0.43493
 60 O     0.00000   -0.00212    0.18268
 61 Sn   -0.00000    0.00980   -0.35228
 62 Sn    0.00000   -0.00424   -0.22850
 63 O     0.04854   -0.00474    0.08473
 64 O    -0.04854   -0.00474    0.08473
 65 O     0.00000   -0.07206    0.35663
 66 O     0.00000   -0.10900    0.01037
 67 Sn   -0.00000    0.00584    0.29115
 68 Sn   -0.00000    0.63702   -0.38243
 69 O    -0.64205   -0.81054    0.58483
 70 O     0.64205   -0.81054    0.58483
 71 O     0.00000   -0.16716   -0.23281
 72 N    -0.00000    0.47199   -0.11217
 73 N     0.00000   -0.10994    0.29418
 74 O     0.00000   -0.17168    0.16041
 75 O    -0.00000    0.37142    0.54132

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.828018   24.847589    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.921002   26.629236    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.839031   27.321304    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.957085   25.199776    ( 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  11:58:03  -2.58   +inf  -458.451852    3      1      
iter:   2  11:59:52  -3.51  -3.56  -458.461477    2      1      
iter:   3  12:01:41  -4.08  -3.68  -458.456842    2      1      
iter:   4  12:03:29  -3.95  -3.85  -458.456091    2      1      
iter:   5  12:05:17  -4.78  -3.98  -458.456814    2      1      
iter:   6  12:07:04  -4.78  -4.10  -458.456360    2      1      
iter:   7  12:08:51  -4.87  -4.24  -458.456565    2      1      
iter:   8  12:10:37  -5.43  -4.50  -458.456210    2      1      
iter:   9  12:12:23  -6.06  -4.72  -458.456258    2      1      
iter:  10  12:14:10  -6.42  -4.78  -458.456292    2      1      
iter:  11  12:15:57  -6.55  -4.93  -458.456540    1      1      
iter:  12  12:17:44  -7.12  -5.00  -458.456423    2      1      
iter:  13  12:19:31  -7.64  -5.16  -458.456414    2      1      

Converged after 13 iterations.

Dipole moment: (-61.875339, -42.666110, 0.624545) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.063771
Potential:     -770.021402
External:        +0.000000
XC:            -521.243108
Entropy (-ST):   -0.196040
Local:          +19.842345
--------------------------
Free energy:   -458.554434
Extrapolated:  -458.456414

Fermi level: -5.96706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.27410    0.21237
  0   322     -6.27359    0.21232
  0   323     -5.95022    0.10178
  0   324     -5.70518    0.01510

  1   321     -6.28609    0.42687
  1   322     -6.27418    0.42475
  1   323     -5.70517    0.03019
  1   324     -5.58115    0.00918



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37436
  1 Sn   -0.00000    0.00151   -2.35075
  2 Sn   -0.00000    0.01378    1.53262
  3 O    -2.38600   -0.00033   -0.73609
  4 O     2.38600   -0.00033   -0.73609
  5 O     0.00000   -0.01521   -0.04677
  6 O     0.00000   -0.01475    0.27518
  7 Sn    0.00000   -0.00245    0.78042
  8 Sn   -0.00000    0.13576    0.27068
  9 O    -0.92020    0.01521    0.03119
 10 O     0.92020    0.01521    0.03119
 11 O    -0.00000    0.01958   -0.41786
 12 O    -0.00000    0.00538    0.19524
 13 Sn   -0.00000    0.01245   -0.30142
 14 Sn    0.00000   -0.00208   -0.19229
 15 O     0.05039    0.00061    0.06816
 16 O    -0.05039    0.00061    0.06816
 17 O    -0.00000    0.06907    0.32782
 18 O    -0.00000    0.08392    0.00127
 19 Sn   -0.00000    0.02511    0.42989
 20 Sn    0.00000   -0.51891   -0.92489
 21 O    -0.19734    0.06432    0.13383
 22 O     0.19734    0.06432    0.13383
 23 O    -0.00000    0.16770   -0.15668
 24 O    -0.00000    0.00005    1.33145
 25 Sn    0.00000   -0.00576   -2.30398
 26 Sn    0.00000   -0.00057    1.50766
 27 O    -2.40826   -0.02529   -0.75613
 28 O     2.40826   -0.02529   -0.75613
 29 O    -0.00000    0.00158   -0.11003
 30 O    -0.00000    0.00192    0.30226
 31 Sn   -0.00000    0.02207    0.81174
 32 Sn    0.00000   -0.02311    0.42613
 33 O    -0.95795    0.03164   -0.02463
 34 O     0.95795    0.03164   -0.02463
 35 O    -0.00000    0.00995   -0.41660
 36 O     0.00000   -0.00246    0.18586
 37 Sn    0.00000   -0.00689   -0.35291
 38 Sn   -0.00000    0.01554   -0.21965
 39 O     0.06034    0.00247    0.08160
 40 O    -0.06034    0.00247    0.08160
 41 O     0.00000   -0.00516    0.41012
 42 O    -0.00000    0.00844    0.03511
 43 Sn    0.00000   -0.03943    0.19520
 44 Sn    0.00000   -0.21029   -2.53291
 45 O    -0.44180    0.57143    0.33631
 46 O     0.44180    0.57143    0.33631
 47 O     0.00000   -0.00722   -0.10098
 48 O     0.00000   -0.00167    1.37527
 49 Sn   -0.00000    0.00426   -2.30575
 50 Sn    0.00000   -0.01338    1.53102
 51 O    -2.40805    0.02554   -0.75576
 52 O     2.40805    0.02554   -0.75576
 53 O    -0.00000    0.01428   -0.04307
 54 O    -0.00000    0.01219    0.27476
 55 Sn    0.00000   -0.02150    0.81447
 56 Sn    0.00000   -0.10322    0.22260
 57 O    -0.96615   -0.03327   -0.01133
 58 O     0.96615   -0.03327   -0.01133
 59 O    -0.00000    0.00950   -0.43084
 60 O     0.00000   -0.00206    0.18669
 61 Sn   -0.00000    0.01036   -0.35831
 62 Sn    0.00000   -0.00450   -0.23371
 63 O     0.04887   -0.00499    0.08664
 64 O    -0.04887   -0.00499    0.08664
 65 O     0.00000   -0.07285    0.36054
 66 O     0.00000   -0.11012    0.01091
 67 Sn   -0.00000    0.01042    0.29246
 68 Sn   -0.00000    0.64423   -0.38521
 69 O    -0.64115   -0.81274    0.58361
 70 O     0.64115   -0.81274    0.58361
 71 O     0.00000   -0.16789   -0.23567
 72 N    -0.00000    0.43346   -0.10220
 73 N     0.00000   -0.11488    0.25616
 74 O     0.00000   -0.10943    0.06761
 75 O    -0.00000    0.30193    0.46585

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.820885   24.853864    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.920173   26.634510    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.840498   27.323988    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.950674   25.203123    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:28:26  -3.46   +inf  -458.451416    2      1      
iter:   2  12:30:16  -4.36  -3.88  -458.455987    2      1      
iter:   3  12:32:08  -4.89  -4.03  -458.453849    2      1      
iter:   4  12:34:07  -4.83  -4.21  -458.454014    2      1      
iter:   5  12:36:19  -5.37  -4.39  -458.454230    2      1      
iter:   6  12:38:29  -5.36  -4.54  -458.454072    2      1      
iter:   7  12:40:34  -5.85  -4.66  -458.453996    2      1      
iter:   8  12:42:41  -6.15  -4.95  -458.453941    2      1      
iter:   9  12:44:46  -6.77  -5.10  -458.453977    2      1      
iter:  10  12:46:52  -7.20  -5.17  -458.453971    2      1      
iter:  11  12:48:59  -7.31  -5.28  -458.454089    2      1      
iter:  12  12:51:06  -7.67  -5.36  -458.454026    2      1      

Converged after 12 iterations.

Dipole moment: (-61.875417, -42.664954, 0.621195) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.068197
Potential:     -770.025264
External:        +0.000000
XC:            -521.242031
Entropy (-ST):   -0.196116
Local:          +19.843129
--------------------------
Free energy:   -458.552085
Extrapolated:  -458.454026

Fermi level: -5.96969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.27691    0.21239
  0   322     -6.27640    0.21234
  0   323     -5.95392    0.10237
  0   324     -5.70762    0.01507

  1   321     -6.28670    0.42653
  1   322     -6.27699    0.42478
  1   323     -5.70761    0.03014
  1   324     -5.58427    0.00922



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37496
  1 Sn   -0.00000    0.00151   -2.35166
  2 Sn   -0.00000    0.01378    1.53156
  3 O    -2.38602   -0.00033   -0.73598
  4 O     2.38602   -0.00033   -0.73598
  5 O     0.00000   -0.01521   -0.04626
  6 O     0.00000   -0.01475    0.27587
  7 Sn    0.00000   -0.00246    0.77906
  8 Sn   -0.00000    0.13574    0.26898
  9 O    -0.92022    0.01522    0.03152
 10 O     0.92022    0.01522    0.03152
 11 O    -0.00000    0.01959   -0.41690
 12 O    -0.00000    0.00541    0.19640
 13 Sn   -0.00000    0.01221   -0.30311
 14 Sn    0.00000   -0.00223   -0.19465
 15 O     0.05046    0.00075    0.06862
 16 O    -0.05046    0.00075    0.06862
 17 O    -0.00000    0.06980    0.32946
 18 O    -0.00000    0.08498    0.00192
 19 Sn   -0.00000    0.02413    0.43082
 20 Sn    0.00000   -0.52170   -0.92307
 21 O    -0.19726    0.06455    0.13350
 22 O     0.19726    0.06455    0.13350
 23 O    -0.00000    0.16887   -0.15782
 24 O    -0.00000    0.00005    1.33205
 25 Sn    0.00000   -0.00575   -2.30490
 26 Sn    0.00000   -0.00057    1.50660
 27 O    -2.40828   -0.02529   -0.75602
 28 O     2.40828   -0.02529   -0.75602
 29 O    -0.00000    0.00158   -0.10951
 30 O    -0.00000    0.00192    0.30295
 31 Sn   -0.00000    0.02208    0.81034
 32 Sn    0.00000   -0.02309    0.42444
 33 O    -0.95797    0.03163   -0.02431
 34 O     0.95797    0.03163   -0.02431
 35 O    -0.00000    0.00992   -0.41567
 36 O     0.00000   -0.00250    0.18690
 37 Sn    0.00000   -0.00684   -0.35499
 38 Sn   -0.00000    0.01576   -0.22163
 39 O     0.06041    0.00248    0.08213
 40 O    -0.06041    0.00248    0.08213
 41 O     0.00000   -0.00547    0.41245
 42 O    -0.00000    0.00806    0.03599
 43 Sn    0.00000   -0.03840    0.19690
 44 Sn    0.00000   -0.20375   -2.53513
 45 O    -0.44807    0.57973    0.34191
 46 O     0.44807    0.57973    0.34191
 47 O     0.00000   -0.00752   -0.10162
 48 O     0.00000   -0.00167    1.37586
 49 Sn   -0.00000    0.00426   -2.30667
 50 Sn    0.00000   -0.01337    1.52997
 51 O    -2.40808    0.02554   -0.75565
 52 O     2.40808    0.02554   -0.75565
 53 O    -0.00000    0.01428   -0.04256
 54 O    -0.00000    0.01219    0.27544
 55 Sn    0.00000   -0.02150    0.81311
 56 Sn    0.00000   -0.10323    0.22095
 57 O    -0.96615   -0.03328   -0.01102
 58 O     0.96615   -0.03328   -0.01102
 59 O    -0.00000    0.00951   -0.42990
 60 O     0.00000   -0.00205    0.18765
 61 Sn   -0.00000    0.01060   -0.35993
 62 Sn    0.00000   -0.00457   -0.23551
 63 O     0.04896   -0.00514    0.08714
 64 O    -0.04896   -0.00514    0.08714
 65 O     0.00000   -0.07314    0.36155
 66 O     0.00000   -0.11043    0.01104
 67 Sn   -0.00000    0.01070    0.29369
 68 Sn   -0.00000    0.64631   -0.38556
 69 O    -0.64162   -0.81481    0.58447
 70 O     0.64162   -0.81481    0.58447
 71 O     0.00000   -0.16846   -0.23674
 72 N    -0.00000    0.37326   -0.11017
 73 N     0.00000   -0.13142    0.27432
 74 O     0.00000   -0.14687    0.08183
 75 O    -0.00000    0.32221    0.44096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.788644   24.877539    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.914867   26.658540    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.839534   27.343224    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.925583   25.207372    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:04:46  -2.22   +inf  -458.438531    3      1      
iter:   2  13:06:56  -3.14  -3.36  -458.452115    2      1      
iter:   3  13:09:05  -3.69  -3.48  -458.443403    2      1      
iter:   4  13:11:00  -3.53  -3.65  -458.440434    2      1      
iter:   5  13:12:47  -4.35  -3.80  -458.442048    2      1      
iter:   6  13:14:34  -4.36  -3.91  -458.441048    2      1      
iter:   7  13:16:23  -4.47  -4.05  -458.441690    2      1      
iter:   8  13:18:11  -4.99  -4.27  -458.440794    2      1      
iter:   9  13:19:59  -5.60  -4.51  -458.440873    2      1      
iter:  10  13:21:47  -6.02  -4.58  -458.440896    2      1      
iter:  11  13:23:35  -6.10  -4.71  -458.441316    2      1      
iter:  12  13:25:22  -6.65  -4.80  -458.441198    2      1      
iter:  13  13:27:10  -7.02  -4.93  -458.441187    2      1      
iter:  14  13:28:58  -6.98  -5.01  -458.441067    2      1      
iter:  15  13:30:46  -7.67  -5.34  -458.441118    2      1      

Converged after 15 iterations.

Dipole moment: (-61.875785, -42.663332, 0.612501) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.815815
Potential:     -769.829564
External:        +0.000000
XC:            -521.176160
Entropy (-ST):   -0.199445
Local:          +19.848513
--------------------------
Free energy:   -458.540841
Extrapolated:  -458.441118

Fermi level: -5.97605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.28356    0.21241
  0   322     -6.28286    0.21235
  0   323     -5.96575    0.10539
  0   324     -5.71695    0.01549

  1   321     -6.28411    0.42493
  1   322     -6.27826    0.42380
  1   323     -5.71694    0.03099
  1   324     -5.59336    0.00947



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37637
  1 Sn   -0.00000    0.00150   -2.35566
  2 Sn   -0.00000    0.01379    1.52689
  3 O    -2.38616   -0.00033   -0.73469
  4 O     2.38616   -0.00033   -0.73469
  5 O     0.00000   -0.01520   -0.04228
  6 O     0.00000   -0.01474    0.28034
  7 Sn    0.00000   -0.00252    0.77285
  8 Sn   -0.00000    0.13565    0.26096
  9 O    -0.92013    0.01532    0.03374
 10 O     0.92013    0.01532    0.03374
 11 O    -0.00000    0.01967   -0.41186
 12 O    -0.00000    0.00549    0.20223
 13 Sn   -0.00000    0.01042   -0.31065
 14 Sn    0.00000   -0.00259   -0.20537
 15 O     0.05077    0.00164    0.07112
 16 O    -0.05077    0.00164    0.07112
 17 O    -0.00000    0.07329    0.33782
 18 O    -0.00000    0.09053    0.00606
 19 Sn   -0.00000    0.01985    0.43720
 20 Sn    0.00000   -0.53855   -0.91280
 21 O    -0.19763    0.06716    0.13304
 22 O     0.19763    0.06716    0.13304
 23 O    -0.00000    0.17338   -0.16313
 24 O    -0.00000    0.00005    1.33347
 25 Sn    0.00000   -0.00575   -2.30887
 26 Sn    0.00000   -0.00057    1.50195
 27 O    -2.40842   -0.02528   -0.75473
 28 O     2.40842   -0.02528   -0.75473
 29 O    -0.00000    0.00156   -0.10556
 30 O    -0.00000    0.00189    0.30742
 31 Sn   -0.00000    0.02209    0.80413
 32 Sn    0.00000   -0.02297    0.41658
 33 O    -0.95792    0.03156   -0.02208
 34 O     0.95792    0.03156   -0.02208
 35 O    -0.00000    0.00978   -0.41064
 36 O     0.00000   -0.00268    0.19225
 37 Sn    0.00000   -0.00620   -0.36427
 38 Sn   -0.00000    0.01666   -0.23036
 39 O     0.06079    0.00212    0.08504
 40 O    -0.06079    0.00212    0.08504
 41 O     0.00000   -0.00717    0.42235
 42 O    -0.00000    0.00564    0.03900
 43 Sn    0.00000   -0.03464    0.20405
 44 Sn    0.00000   -0.15622   -2.56313
 45 O    -0.47044    0.61232    0.35963
 46 O     0.47044    0.61232    0.35963
 47 O     0.00000   -0.00959   -0.10517
 48 O     0.00000   -0.00167    1.37727
 49 Sn   -0.00000    0.00427   -2.31063
 50 Sn    0.00000   -0.01338    1.52530
 51 O    -2.40822    0.02553   -0.75436
 52 O     2.40822    0.02553   -0.75436
 53 O    -0.00000    0.01429   -0.03859
 54 O    -0.00000    0.01220    0.27989
 55 Sn    0.00000   -0.02146    0.80702
 56 Sn    0.00000   -0.10327    0.21340
 57 O    -0.96602   -0.03330   -0.00885
 58 O     0.96602   -0.03330   -0.00885
 59 O    -0.00000    0.00959   -0.42489
 60 O     0.00000   -0.00195    0.19243
 61 Sn   -0.00000    0.01189   -0.36747
 62 Sn    0.00000   -0.00502   -0.24288
 63 O     0.04944   -0.00570    0.08949
 64 O    -0.04944   -0.00570    0.08949
 65 O     0.00000   -0.07395    0.36578
 66 O     0.00000   -0.11135    0.01075
 67 Sn   -0.00000    0.01357    0.29874
 68 Sn   -0.00000    0.65375   -0.38546
 69 O    -0.64230   -0.82087    0.58525
 70 O     0.64230   -0.82087    0.58525
 71 O     0.00000   -0.16963   -0.24027
 72 N    -0.00000    0.42100    0.01685
 73 N     0.00000   -0.11013    0.19954
 74 O     0.00000   -0.11649    0.11107
 75 O    -0.00000    0.24130    0.27529

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.794866   24.869569    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.916528   26.651124    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.835983   27.342329    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.931642   25.198668    ( 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  13:40:37  -3.23   +inf  -458.450325    3      1      
iter:   2  13:42:24  -4.06  -3.59  -458.436546    3      1      
iter:   3  13:44:10  -4.59  -3.79  -458.440884    2      1      
iter:   4  13:45:56  -4.70  -4.08  -458.440108    2      1      
iter:   5  13:47:42  -5.00  -4.31  -458.440783    2      1      
iter:   6  13:49:29  -5.41  -4.33  -458.440277    2      1      
iter:   7  13:51:16  -5.58  -4.55  -458.440232    2      1      
iter:   8  13:53:04  -6.09  -4.68  -458.440580    2      1      
iter:   9  13:54:51  -6.63  -4.95  -458.440567    2      1      
iter:  10  13:56:38  -7.01  -5.00  -458.440504    2      1      
iter:  11  13:58:25  -7.13  -5.23  -458.440414    2      1      
iter:  12  14:00:12  -7.59  -5.33  -458.440480    2      1      

Converged after 12 iterations.

Dipole moment: (-61.875749, -42.664633, 0.615745) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.895194
Potential:     -769.888073
External:        +0.000000
XC:            -521.193505
Entropy (-ST):   -0.200622
Local:          +19.846215
--------------------------
Free energy:   -458.540792
Extrapolated:  -458.440480

Fermi level: -5.97348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.28101    0.21241
  0   322     -6.27867    0.21219
  0   323     -5.96240    0.10496
  0   324     -5.71627    0.01577

  1   321     -6.28156    0.42493
  1   322     -6.27405    0.42348
  1   323     -5.71627    0.03153
  1   324     -5.59042    0.00944



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37632
  1 Sn   -0.00000    0.00150   -2.35546
  2 Sn   -0.00000    0.01379    1.52714
  3 O    -2.38612   -0.00033   -0.73525
  4 O     2.38612   -0.00033   -0.73525
  5 O     0.00000   -0.01520   -0.04322
  6 O     0.00000   -0.01474    0.27950
  7 Sn    0.00000   -0.00252    0.77338
  8 Sn   -0.00000    0.13565    0.26183
  9 O    -0.92018    0.01532    0.03324
 10 O     0.92018    0.01532    0.03324
 11 O    -0.00000    0.01968   -0.41249
 12 O    -0.00000    0.00554    0.20150
 13 Sn   -0.00000    0.01044   -0.30981
 14 Sn    0.00000   -0.00277   -0.20447
 15 O     0.05079    0.00160    0.07074
 16 O    -0.05079    0.00160    0.07074
 17 O    -0.00000    0.07298    0.33686
 18 O    -0.00000    0.08958    0.00522
 19 Sn   -0.00000    0.01968    0.43555
 20 Sn    0.00000   -0.53561   -0.91361
 21 O    -0.19751    0.06687    0.13293
 22 O     0.19751    0.06687    0.13293
 23 O    -0.00000    0.17357   -0.16217
 24 O    -0.00000    0.00005    1.33343
 25 Sn    0.00000   -0.00578   -2.30865
 26 Sn    0.00000   -0.00057    1.50222
 27 O    -2.40839   -0.02529   -0.75529
 28 O     2.40839   -0.02529   -0.75529
 29 O    -0.00000    0.00156   -0.10650
 30 O    -0.00000    0.00189    0.30660
 31 Sn   -0.00000    0.02212    0.80460
 32 Sn    0.00000   -0.02297    0.41738
 33 O    -0.95797    0.03157   -0.02258
 34 O     0.95797    0.03157   -0.02258
 35 O    -0.00000    0.00977   -0.41132
 36 O     0.00000   -0.00269    0.19149
 37 Sn    0.00000   -0.00634   -0.36333
 38 Sn   -0.00000    0.01671   -0.22940
 39 O     0.06076    0.00226    0.08466
 40 O    -0.06076    0.00226    0.08466
 41 O     0.00000   -0.00738    0.42050
 42 O    -0.00000    0.00572    0.03923
 43 Sn    0.00000   -0.03328    0.20441
 44 Sn    0.00000   -0.15827   -2.56353
 45 O    -0.47125    0.61254    0.36070
 46 O     0.47125    0.61254    0.36070
 47 O     0.00000   -0.00991   -0.10493
 48 O     0.00000   -0.00167    1.37721
 49 Sn   -0.00000    0.00429   -2.31041
 50 Sn    0.00000   -0.01338    1.52555
 51 O    -2.40818    0.02553   -0.75493
 52 O     2.40818    0.02553   -0.75493
 53 O    -0.00000    0.01429   -0.03953
 54 O    -0.00000    0.01221    0.27904
 55 Sn    0.00000   -0.02148    0.80750
 56 Sn    0.00000   -0.10327    0.21424
 57 O    -0.96608   -0.03332   -0.00935
 58 O     0.96608   -0.03332   -0.00935
 59 O    -0.00000    0.00958   -0.42554
 60 O     0.00000   -0.00200    0.19170
 61 Sn   -0.00000    0.01203   -0.36647
 62 Sn    0.00000   -0.00492   -0.24205
 63 O     0.04939   -0.00577    0.08915
 64 O    -0.04939   -0.00577    0.08915
 65 O     0.00000   -0.07361    0.36510
 66 O     0.00000   -0.11086    0.01074
 67 Sn   -0.00000    0.01202    0.29849
 68 Sn   -0.00000    0.65113   -0.38535
 69 O    -0.64350   -0.82323    0.58598
 70 O     0.64350   -0.82323    0.58598
 71 O     0.00000   -0.16970   -0.23984
 72 N    -0.00000    0.34218    0.04711
 73 N     0.00000   -0.17741    0.19577
 74 O     0.00000   -0.08339    0.07526
 75 O    -0.00000    0.29191    0.34721

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.775133   24.882816    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.913215   26.663184    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.831151   27.357179    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.918293   25.192255    ( 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  14:12:34  -2.58   +inf  -458.428598    3      1      
iter:   2  14:14:20  -3.47  -3.56  -458.437213    2      1      
iter:   3  14:16:07  -3.94  -3.68  -458.431814    2      1      
iter:   4  14:17:54  -3.84  -3.83  -458.431481    2      1      
iter:   5  14:19:40  -4.65  -3.99  -458.432156    2      1      
iter:   6  14:21:26  -4.72  -4.09  -458.432014    2      1      
iter:   7  14:23:12  -4.84  -4.20  -458.432058    2      1      
iter:   8  14:24:59  -5.34  -4.50  -458.431807    2      1      
iter:   9  14:26:46  -5.99  -4.74  -458.431859    2      1      
iter:  10  14:28:33  -6.31  -4.80  -458.431874    2      1      
iter:  11  14:30:21  -6.58  -4.97  -458.432081    2      1      
iter:  12  14:32:09  -7.09  -5.01  -458.431929    2      1      
iter:  13  14:33:55  -7.37  -5.17  -458.431918    2      1      
iter:  14  14:35:41  -7.50  -5.23  -458.431920    2      1      

Converged after 14 iterations.

Dipole moment: (-61.875996, -42.664554, 0.609924) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.719552
Potential:     -769.747730
External:        +0.000000
XC:            -521.150778
Entropy (-ST):   -0.205355
Local:          +19.849715
--------------------------
Free energy:   -458.534598
Extrapolated:  -458.431920

Fermi level: -5.97778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.28551    0.21243
  0   322     -6.26917    0.21078
  0   323     -5.97051    0.10707
  0   324     -5.72586    0.01656

  1   321     -6.28602    0.42496
  1   322     -6.26545    0.42075
  1   323     -5.72584    0.03312
  1   324     -5.59667    0.00962



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.37704
  1 Sn   -0.00000    0.00150   -2.35830
  2 Sn   -0.00000    0.01379    1.52461
  3 O    -2.38579   -0.00033   -0.73345
  4 O     2.38579   -0.00033   -0.73345
  5 O     0.00000   -0.01518   -0.03971
  6 O     0.00000   -0.01471    0.28308
  7 Sn    0.00000   -0.00259    0.76956
  8 Sn   -0.00000    0.13556    0.25685
  9 O    -0.91998    0.01540    0.03500
 10 O     0.91998    0.01540    0.03500
 11 O    -0.00000    0.01976   -0.40899
 12 O    -0.00000    0.00558    0.20549
 13 Sn   -0.00000    0.00880   -0.31439
 14 Sn    0.00000   -0.00306   -0.21151
 15 O     0.05097    0.00239    0.07242
 16 O    -0.05097    0.00239    0.07242
 17 O    -0.00000    0.07541    0.34274
 18 O    -0.00000    0.09392    0.00857
 19 Sn   -0.00000    0.01588    0.43983
 20 Sn    0.00000   -0.54816   -0.90475
 21 O    -0.19751    0.06922    0.13244
 22 O     0.19751    0.06922    0.13244
 23 O    -0.00000    0.17637   -0.16655
 24 O    -0.00000    0.00005    1.33418
 25 Sn    0.00000   -0.00574   -2.31152
 26 Sn    0.00000   -0.00056    1.49969
 27 O    -2.40805   -0.02528   -0.75350
 28 O     2.40805   -0.02528   -0.75350
 29 O    -0.00000    0.00155   -0.10303
 30 O    -0.00000    0.00187    0.31016
 31 Sn   -0.00000    0.02212    0.80077
 32 Sn    0.00000   -0.02286    0.41258
 33 O    -0.95782    0.03151   -0.02079
 34 O     0.95782    0.03151   -0.02079
 35 O    -0.00000    0.00964   -0.40783
 36 O     0.00000   -0.00282    0.19521
 37 Sn    0.00000   -0.00552   -0.36975
 38 Sn   -0.00000    0.01744   -0.23499
 39 O     0.06098    0.00183    0.08661
 40 O    -0.06098    0.00183    0.08661
 41 O     0.00000   -0.00899    0.42533
 42 O    -0.00000    0.00329    0.04011
 43 Sn    0.00000   -0.03166    0.20900
 44 Sn    0.00000   -0.11486   -2.58246
 45 O    -0.48575    0.63383    0.37168
 46 O     0.48575    0.63383    0.37168
 47 O     0.00000   -0.01202   -0.10725
 48 O     0.00000   -0.00168    1.37792
 49 Sn   -0.00000    0.00426   -2.31326
 50 Sn    0.00000   -0.01339    1.52303
 51 O    -2.40785    0.02552   -0.75313
 52 O     2.40785    0.02552   -0.75313
 53 O    -0.00000    0.01430   -0.03603
 54 O    -0.00000    0.01221    0.28260
 55 Sn    0.00000   -0.02142    0.80375
 56 Sn    0.00000   -0.10330    0.20968
 57 O    -0.96584   -0.03335   -0.00762
 58 O     0.96584   -0.03335   -0.00762
 59 O    -0.00000    0.00964   -0.42209
 60 O     0.00000   -0.00190    0.19473
 61 Sn   -0.00000    0.01299   -0.37119
 62 Sn    0.00000   -0.00528   -0.24596
 63 O     0.04971   -0.00615    0.09051
 64 O    -0.04971   -0.00615    0.09051
 65 O     0.00000   -0.07365    0.36715
 66 O     0.00000   -0.11095    0.01055
 67 Sn   -0.00000    0.01617    0.30115
 68 Sn   -0.00000    0.65384   -0.38472
 69 O    -0.64163   -0.82416    0.58387
 70 O     0.64163   -0.82416    0.58387
 71 O     0.00000   -0.16949   -0.24240
 72 N    -0.00000    0.29967    0.14251
 73 N     0.00000   -0.15139    0.21383
 74 O     0.00000   -0.07562    0.19138
 75 O    -0.00000    0.26928    0.23985

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.741906   24.905085    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.907614   26.683211    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.822641   27.382602    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.896224   25.180080    ( 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  14:42:21  -2.12   +inf  -458.423738    3      1      
iter:   2  14:44:08  -2.99  -3.35  -458.437121    3      1      
iter:   3  14:45:54  -3.46  -3.45  -458.427166    3      1      
iter:   4  14:47:41  -3.37  -3.60  -458.424385    2      1      
iter:   5  14:49:28  -4.19  -3.76  -458.426065    2      1      
iter:   6  14:51:14  -4.30  -3.86  -458.425868    2      1      
iter:   7  14:53:01  -4.40  -3.97  -458.426375    2      1      
iter:   8  14:54:48  -4.87  -4.23  -458.425518    2      1      
iter:   9  14:56:35  -5.45  -4.51  -458.425607    2      1      
iter:  10  14:58:23  -5.95  -4.58  -458.425549    2      1      
iter:  11  15:00:10  -6.08  -4.71  -458.425953    2      1      
iter:  12  15:01:58  -6.69  -4.77  -458.425759    2      1      
iter:  13  15:03:45  -7.04  -4.94  -458.425726    2      1      
iter:  14  15:05:31  -7.15  -5.00  -458.425778    2      1      
iter:  15  15:07:17  -7.22  -5.26  -458.425828    2      1      
iter:  16  15:09:04  -7.24  -5.35  -458.425755    2      1      
iter:  17  15:10:51  -8.07  -5.55  -458.425758    2      1      

Converged after 17 iterations.

Dipole moment: (-61.876324, -42.665800, 0.598006) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.341452
Potential:     -769.455924
External:        +0.000000
XC:            -521.055227
Entropy (-ST):   -0.213867
Local:          +19.850874
--------------------------
Free energy:   -458.532692
Extrapolated:  -458.425758

Fermi level: -5.98716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.29549    0.21249
  0   322     -6.25839    0.20839
  0   323     -5.98402    0.10937
  0   324     -5.74521    0.01816

  1   321     -6.29602    0.42508
  1   322     -6.25645    0.41627
  1   323     -5.74519    0.03631
  1   324     -5.60764    0.00977



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37861
  1 Sn   -0.00000    0.00148   -2.36093
  2 Sn   -0.00000    0.01377    1.52137
  3 O    -2.38611   -0.00032   -0.73321
  4 O     2.38611   -0.00032   -0.73321
  5 O     0.00000   -0.01516   -0.03776
  6 O     0.00000   -0.01469    0.28570
  7 Sn    0.00000   -0.00270    0.76548
  8 Sn   -0.00000    0.13542    0.25118
  9 O    -0.92000    0.01556    0.03638
 10 O     0.92000    0.01556    0.03638
 11 O    -0.00000    0.01989   -0.40563
 12 O    -0.00000    0.00568    0.20991
 13 Sn   -0.00000    0.00572   -0.31933
 14 Sn    0.00000   -0.00371   -0.22062
 15 O     0.05107    0.00375    0.07413
 16 O    -0.05107    0.00375    0.07413
 17 O    -0.00000    0.07942    0.34976
 18 O    -0.00000    0.10039    0.01268
 19 Sn   -0.00000    0.00853    0.44452
 20 Sn    0.00000   -0.56418   -0.88707
 21 O    -0.19715    0.07305    0.13112
 22 O     0.19715    0.07305    0.13112
 23 O    -0.00000    0.18106   -0.17244
 24 O    -0.00000    0.00005    1.33572
 25 Sn    0.00000   -0.00574   -2.31418
 26 Sn    0.00000   -0.00056    1.49643
 27 O    -2.40837   -0.02528   -0.75325
 28 O     2.40837   -0.02528   -0.75325
 29 O    -0.00000    0.00151   -0.10102
 30 O    -0.00000    0.00182    0.31276
 31 Sn   -0.00000    0.02218    0.79659
 32 Sn    0.00000   -0.02266    0.40722
 33 O    -0.95791    0.03142   -0.01937
 34 O     0.95791    0.03142   -0.01937
 35 O    -0.00000    0.00939   -0.40454
 36 O     0.00000   -0.00310    0.19885
 37 Sn    0.00000   -0.00423   -0.37696
 38 Sn   -0.00000    0.01900   -0.24067
 39 O     0.06125    0.00117    0.08885
 40 O    -0.06125    0.00117    0.08885
 41 O     0.00000   -0.01248    0.43133
 42 O     0.00000   -0.00116    0.04127
 43 Sn    0.00000   -0.02395    0.21908
 44 Sn    0.00000   -0.03888   -2.59289
 45 O    -0.51671    0.67034    0.39622
 46 O     0.51671    0.67034    0.39622
 47 O     0.00000   -0.01601   -0.11260
 48 O     0.00000   -0.00167    1.37950
 49 Sn   -0.00000    0.00428   -2.31590
 50 Sn    0.00000   -0.01338    1.51982
 51 O    -2.40817    0.02552   -0.75289
 52 O     2.40817    0.02552   -0.75289
 53 O    -0.00000    0.01431   -0.03411
 54 O    -0.00000    0.01223    0.28518
 55 Sn    0.00000   -0.02137    0.79976
 56 Sn    0.00000   -0.10338    0.20476
 57 O    -0.96579   -0.03342   -0.00631
 58 O     0.96579   -0.03342   -0.00631
 59 O    -0.00000    0.00977   -0.41884
 60 O     0.00000   -0.00174    0.19737
 61 Sn   -0.00000    0.01510   -0.37517
 62 Sn    0.00000   -0.00606   -0.24907
 63 O     0.05006   -0.00689    0.09186
 64 O    -0.05006   -0.00689    0.09186
 65 O     0.00000   -0.07308    0.36783
 66 O     0.00000   -0.11000    0.00968
 67 Sn   -0.00000    0.01907    0.30566
 68 Sn   -0.00000    0.65217   -0.38311
 69 O    -0.63724   -0.82444    0.57888
 70 O     0.63724   -0.82444    0.57888
 71 O     0.00000   -0.16862   -0.24530
 72 N    -0.00000    0.24450    0.20617
 73 N     0.00000   -0.15412    0.25760
 74 O     0.00000   -0.05499    0.10652
 75 O    -0.00000    0.03206    0.05153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.708763   24.927481    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.901879   26.703551    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.814268   27.407924    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.873972   25.168112    ( 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  15:16:22  -2.12   +inf  -458.425249    3      1      
iter:   2  15:18:13  -2.99  -3.31  -458.444959    3      1      
iter:   3  15:20:04  -3.47  -3.39  -458.432539    3      1      
iter:   4  15:21:54  -3.37  -3.61  -458.426997    2      1      
iter:   5  15:23:44  -4.19  -3.74  -458.430488    3      1      
iter:   6  15:25:32  -4.42  -3.86  -458.429917    2      1      
iter:   7  15:27:22  -4.48  -3.99  -458.432070    3      1      
iter:   8  15:29:11  -4.89  -4.09  -458.429979    2      1      
iter:   9  15:31:01  -5.29  -4.51  -458.429905    2      1      
iter:  10  15:32:47  -5.99  -4.59  -458.429910    2      1      
iter:  11  15:34:33  -6.21  -4.65  -458.430120    2      1      
iter:  12  15:36:19  -6.69  -4.83  -458.429982    2      1      
iter:  13  15:38:05  -7.20  -4.97  -458.430009    2      1      
iter:  14  15:39:52  -7.12  -5.03  -458.430062    2      1      
iter:  15  15:41:39  -7.06  -5.20  -458.430128    2      1      
iter:  16  15:43:26  -7.28  -5.30  -458.430046    2      1      
iter:  17  15:45:13  -7.94  -5.44  -458.430049    2      1      

Converged after 17 iterations.

Dipole moment: (-61.876569, -42.667964, 0.584792) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +811.856487
Potential:     -769.085223
External:        +0.000000
XC:            -520.943080
Entropy (-ST):   -0.222201
Local:          +19.852867
--------------------------
Free energy:   -458.541150
Extrapolated:  -458.430049

Fermi level: -5.99814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.30643    0.21248
  0   322     -6.25450    0.20633
  0   323     -5.99635    0.11012
  0   324     -5.76616    0.01989

  1   321     -6.30695    0.42507
  1   322     -6.25428    0.41259
  1   323     -5.76614    0.03977
  1   324     -5.61876    0.00978



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.37898
  1 Sn   -0.00000    0.00147   -2.36148
  2 Sn   -0.00000    0.01377    1.52060
  3 O    -2.38619   -0.00032   -0.73312
  4 O     2.38619   -0.00032   -0.73312
  5 O     0.00000   -0.01514   -0.03732
  6 O     0.00000   -0.01466    0.28621
  7 Sn    0.00000   -0.00281    0.76476
  8 Sn   -0.00000    0.13529    0.24990
  9 O    -0.91996    0.01572    0.03661
 10 O     0.91996    0.01572    0.03661
 11 O    -0.00000    0.02000   -0.40500
 12 O    -0.00000    0.00573    0.21135
 13 Sn   -0.00000    0.00264   -0.31989
 14 Sn    0.00000   -0.00421   -0.22482
 15 O     0.05108    0.00518    0.07444
 16 O    -0.05108    0.00518    0.07444
 17 O    -0.00000    0.08261    0.35312
 18 O    -0.00000    0.10601    0.01525
 19 Sn   -0.00000    0.00169    0.44809
 20 Sn    0.00000   -0.57511   -0.86671
 21 O    -0.19669    0.07706    0.12964
 22 O     0.19669    0.07706    0.12964
 23 O    -0.00000    0.18413   -0.17694
 24 O    -0.00000    0.00005    1.33609
 25 Sn    0.00000   -0.00574   -2.31473
 26 Sn    0.00000   -0.00055    1.49568
 27 O    -2.40846   -0.02529   -0.75315
 28 O     2.40846   -0.02529   -0.75315
 29 O    -0.00000    0.00148   -0.10060
 30 O    -0.00000    0.00178    0.31325
 31 Sn   -0.00000    0.02224    0.79581
 32 Sn    0.00000   -0.02245    0.40629
 33 O    -0.95796    0.03134   -0.01908
 34 O     0.95796    0.03134   -0.01908
 35 O    -0.00000    0.00914   -0.40398
 36 O     0.00000   -0.00334    0.19947
 37 Sn    0.00000   -0.00265   -0.37952
 38 Sn   -0.00000    0.02046   -0.24133
 39 O     0.06135    0.00035    0.08967
 40 O    -0.06135    0.00035    0.08967
 41 O     0.00000   -0.01622    0.43252
 42 O     0.00000   -0.00604    0.03984
 43 Sn    0.00000   -0.01586    0.22894
 44 Sn   -0.00000    0.03621   -2.57956
 45 O    -0.54376    0.69650    0.41820
 46 O     0.54376    0.69650    0.41820
 47 O     0.00000   -0.02023   -0.11743
 48 O     0.00000   -0.00167    1.37986
 49 Sn   -0.00000    0.00428   -2.31642
 50 Sn    0.00000   -0.01338    1.51908
 51 O    -2.40825    0.02552   -0.75280
 52 O     2.40825    0.02552   -0.75280
 53 O    -0.00000    0.01432   -0.03368
 54 O    -0.00000    0.01225    0.28565
 55 Sn    0.00000   -0.02132    0.79915
 56 Sn    0.00000   -0.10346    0.20423
 57 O    -0.96569   -0.03350   -0.00614
 58 O     0.96569   -0.03350   -0.00614
 59 O    -0.00000    0.00991   -0.41830
 60 O     0.00000   -0.00155    0.19704
 61 Sn   -0.00000    0.01696   -0.37448
 62 Sn    0.00000   -0.00690   -0.24747
 63 O     0.05029   -0.00753    0.09164
 64 O    -0.05029   -0.00753    0.09164
 65 O     0.00000   -0.07162    0.36477
 66 O     0.00000   -0.10789    0.00696
 67 Sn   -0.00000    0.02089    0.30960
 68 Sn   -0.00000    0.64469   -0.37916
 69 O    -0.62889   -0.81651    0.57018
 70 O     0.62889   -0.81651    0.57018
 71 O     0.00000   -0.16602   -0.24661
 72 N    -0.00000    0.25226    0.34009
 73 N     0.00000   -0.08219    0.25060
 74 O     0.00000   -0.06078    0.11089
 75 O     0.00000   -0.12299   -0.08319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.676405   24.950995    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.896279   26.719893    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.804896   27.430068    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.853253   25.150106    ( 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  15:50:45  -2.13   +inf  -458.435927    3      1      
iter:   2  15:52:32  -2.96  -3.37  -458.452603    3      1      
iter:   3  15:54:18  -3.40  -3.42  -458.441797    3      1      
iter:   4  15:56:04  -3.33  -3.59  -458.438169    2      1      
iter:   5  15:57:50  -4.18  -3.79  -458.440452    2      1      
iter:   6  15:59:37  -4.35  -3.86  -458.440586    2      1      
iter:   7  16:01:24  -4.42  -3.98  -458.441257    2      1      
iter:   8  16:03:12  -4.97  -4.20  -458.440208    2      1      
iter:   9  16:04:59  -5.36  -4.53  -458.440335    2      1      
iter:  10  16:06:47  -6.05  -4.62  -458.440167    2      1      
iter:  11  16:08:35  -6.29  -4.68  -458.440547    2      1      
iter:  12  16:10:24  -6.60  -4.76  -458.440307    2      1      
iter:  13  16:12:12  -7.02  -4.94  -458.440225    2      1      
iter:  14  16:14:00  -7.16  -5.02  -458.440312    2      1      
iter:  15  16:15:48  -7.64  -5.28  -458.440364    1      1      

Converged after 15 iterations.

Dipole moment: (-61.876726, -42.671096, 0.567245) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +811.415127
Potential:     -768.737315
External:        +0.000000
XC:            -520.854453
Entropy (-ST):   -0.231251
Local:          +19.851903
--------------------------
Free energy:   -458.555989
Extrapolated:  -458.440364

Fermi level: -6.01328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.32092    0.21242
  0   322     -6.25849    0.20460
  0   323     -6.00871    0.10857
  0   324     -5.79244    0.02200

  1   321     -6.32145    0.42495
  1   322     -6.25967    0.40959
  1   323     -5.79240    0.04398
  1   324     -5.63197    0.00960



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.37838
  1 Sn   -0.00000    0.00145   -2.35919
  2 Sn   -0.00000    0.01377    1.52306
  3 O    -2.38608   -0.00031   -0.73365
  4 O     2.38608   -0.00031   -0.73365
  5 O     0.00000   -0.01512   -0.03939
  6 O     0.00000   -0.01464    0.28372
  7 Sn    0.00000   -0.00291    0.76842
  8 Sn   -0.00000    0.13519    0.25420
  9 O    -0.91998    0.01588    0.03532
 10 O     0.91998    0.01588    0.03532
 11 O    -0.00000    0.02009   -0.40793
 12 O    -0.00000    0.00572    0.20893
 13 Sn    0.00000   -0.00048   -0.31491
 14 Sn    0.00000   -0.00451   -0.22265
 15 O     0.05088    0.00660    0.07289
 16 O    -0.05088    0.00660    0.07289
 17 O    -0.00000    0.08469    0.35135
 18 O    -0.00000    0.11022    0.01568
 19 Sn    0.00000   -0.00449    0.44961
 20 Sn    0.00000   -0.57763   -0.84154
 21 O    -0.19589    0.08082    0.12756
 22 O     0.19589    0.08082    0.12756
 23 O    -0.00000    0.18511   -0.18008
 24 O    -0.00000    0.00005    1.33547
 25 Sn    0.00000   -0.00573   -2.31247
 26 Sn    0.00000   -0.00054    1.49816
 27 O    -2.40834   -0.02529   -0.75368
 28 O     2.40834   -0.02529   -0.75368
 29 O    -0.00000    0.00145   -0.10267
 30 O    -0.00000    0.00173    0.31073
 31 Sn   -0.00000    0.02232    0.79940
 32 Sn    0.00000   -0.02224    0.41102
 33 O    -0.95806    0.03126   -0.02030
 34 O     0.95806    0.03126   -0.02030
 35 O    -0.00000    0.00888   -0.40700
 36 O     0.00000   -0.00358    0.19610
 37 Sn    0.00000   -0.00076   -0.37577
 38 Sn   -0.00000    0.02182   -0.23541
 39 O     0.06122   -0.00064    0.08856
 40 O    -0.06122   -0.00064    0.08856
 41 O     0.00000   -0.02004    0.42711
 42 O     0.00000   -0.01111    0.03501
 43 Sn    0.00000   -0.00641    0.23866
 44 Sn   -0.00000    0.11097   -2.53507
 45 O    -0.56611    0.71161    0.43539
 46 O     0.56611    0.71161    0.43539
 47 O     0.00000   -0.02419   -0.12256
 48 O     0.00000   -0.00166    1.37925
 49 Sn   -0.00000    0.00430   -2.31413
 50 Sn    0.00000   -0.01339    1.52157
 51 O    -2.40814    0.02552   -0.75334
 52 O     2.40814    0.02552   -0.75334
 53 O    -0.00000    0.01433   -0.03578
 54 O    -0.00000    0.01227    0.28312
 55 Sn    0.00000   -0.02130    0.80293
 56 Sn    0.00000   -0.10357    0.20927
 57 O    -0.96565   -0.03358   -0.00748
 58 O     0.96565   -0.03358   -0.00748
 59 O    -0.00000    0.01007   -0.42133
 60 O     0.00000   -0.00133    0.19291
 61 Sn   -0.00000    0.01859   -0.36764
 62 Sn    0.00000   -0.00783   -0.23972
 63 O     0.05030   -0.00801    0.08942
 64 O    -0.05030   -0.00801    0.08942
 65 O     0.00000   -0.06908    0.35693
 66 O     0.00000   -0.10435    0.00222
 67 Sn   -0.00000    0.02072    0.31252
 68 Sn   -0.00000    0.62953   -0.37297
 69 O    -0.61693   -0.80037    0.55754
 70 O     0.61693   -0.80037    0.55754
 71 O     0.00000   -0.16151   -0.24624
 72 N    -0.00000    0.31683    0.37467
 73 N     0.00000   -0.02891    0.25667
 74 O     0.00000   -0.02571    0.15739
 75 O     0.00000   -0.43826   -0.25548

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    NO               
                 N                
          O         Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
          Sn        O             
            O   OSn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.643798   24.974165    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.889912   26.734296    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.794514   27.450303    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.834553   25.128725    ( 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  16:26:28  -2.11   +inf  -458.443674    3      1      
iter:   2  16:28:14  -2.88  -3.07  -458.498991    4      1      
iter:   3  16:30:00  -3.35  -3.11  -458.463697    3      1      
iter:   4  16:31:46  -3.39  -3.45  -458.449168    3      1      
iter:   5  16:33:33  -3.65  -3.47  -458.455440    3      1      
iter:   6  16:35:20  -4.52  -3.74  -458.455145    3      1      
iter:   7  16:37:08  -4.53  -3.85  -458.459299    2      1      
iter:   8  16:38:55  -4.54  -3.88  -458.457775    3      1      
iter:   9  16:40:43  -5.18  -4.24  -458.457367    2      1      
iter:  10  16:42:30  -5.52  -4.40  -458.456635    2      1      
iter:  11  16:44:17  -5.89  -4.59  -458.456660    2      1      
iter:  12  16:46:04  -6.33  -4.70  -458.456699    2      1      
iter:  13  16:47:51  -6.91  -4.88  -458.456682    2      1      
iter:  14  16:49:40  -6.93  -4.93  -458.456711    2      1      
iter:  15  16:51:27  -7.54  -5.25  -458.456632    2      1      

Converged after 15 iterations.

Dipole moment: (-61.876704, -42.674800, 0.544012) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +810.684568
Potential:     -768.157968
External:        +0.000000
XC:            -520.710811
Entropy (-ST):   -0.241492
Local:          +19.848324
--------------------------
Free energy:   -458.577378
Extrapolated:  -458.456632

Fermi level: -6.03431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.34015    0.21225
  0   322     -6.27307    0.20353
  0   323     -6.02171    0.10412
  0   324     -5.82566    0.02454

  1   321     -6.34075    0.42462
  1   322     -6.27498    0.40770
  1   323     -5.82561    0.04905
  1   324     -5.64813    0.00915



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.37589
  1 Sn   -0.00000    0.00143   -2.35277
  2 Sn   -0.00000    0.01375    1.52859
  3 O    -2.38680   -0.00031   -0.73595
  4 O     2.38680   -0.00031   -0.73595
  5 O     0.00000   -0.01511   -0.04493
  6 O     0.00000   -0.01462    0.27724
  7 Sn    0.00000   -0.00298    0.77723
  8 Sn   -0.00000    0.13515    0.26510
  9 O    -0.92002    0.01602    0.03201
 10 O     0.92002    0.01602    0.03201
 11 O    -0.00000    0.02011   -0.41528
 12 O    -0.00000    0.00558    0.20175
 13 Sn    0.00000   -0.00283   -0.30366
 14 Sn    0.00000   -0.00443   -0.21276
 15 O     0.05041    0.00766    0.06909
 16 O    -0.05041    0.00766    0.06909
 17 O    -0.00000    0.08499    0.34326
 18 O    -0.00000    0.11208    0.01315
 19 Sn    0.00000   -0.00796    0.44895
 20 Sn    0.00000   -0.56982   -0.81336
 21 O    -0.19505    0.08378    0.12557
 22 O     0.19505    0.08378    0.12557
 23 O    -0.00000    0.18289   -0.18068
 24 O    -0.00000    0.00005    1.33294
 25 Sn    0.00000   -0.00574   -2.30606
 26 Sn    0.00000   -0.00053    1.50370
 27 O    -2.40905   -0.02529   -0.75597
 28 O     2.40905   -0.02529   -0.75597
 29 O    -0.00000    0.00142   -0.10822
 30 O    -0.00000    0.00169    0.30421
 31 Sn   -0.00000    0.02240    0.80817
 32 Sn    0.00000   -0.02207    0.42237
 33 O    -0.95818    0.03119   -0.02354
 34 O     0.95818    0.03119   -0.02354
 35 O    -0.00000    0.00868   -0.41442
 36 O     0.00000   -0.00373    0.18798
 37 Sn   -0.00000    0.00106   -0.36472
 38 Sn   -0.00000    0.02291   -0.22176
 39 O     0.06090   -0.00168    0.08486
 40 O    -0.06090   -0.00168    0.08486
 41 O     0.00000   -0.02301    0.41452
 42 O     0.00000   -0.01538    0.02632
 43 Sn   -0.00000    0.00439    0.24782
 44 Sn   -0.00000    0.17094   -2.45231
 45 O    -0.58174    0.71399    0.44655
 46 O     0.58174    0.71399    0.44655
 47 O     0.00000   -0.02648   -0.12911
 48 O     0.00000   -0.00169    1.37676
 49 Sn   -0.00000    0.00432   -2.30770
 50 Sn    0.00000   -0.01338    1.52712
 51 O    -2.40885    0.02552   -0.75563
 52 O     2.40885    0.02552   -0.75563
 53 O    -0.00000    0.01435   -0.04134
 54 O    -0.00000    0.01229    0.27661
 55 Sn    0.00000   -0.02130    0.81185
 56 Sn    0.00000   -0.10369    0.22070
 57 O    -0.96564   -0.03365   -0.01082
 58 O     0.96564   -0.03365   -0.01082
 59 O    -0.00000    0.01022   -0.42872
 60 O     0.00000   -0.00108    0.18440
 61 Sn   -0.00000    0.01946   -0.35395
 62 Sn    0.00000   -0.00890   -0.22558
 63 O     0.05005   -0.00805    0.08495
 64 O    -0.05005   -0.00805    0.08495
 65 O     0.00000   -0.06573    0.34414
 66 O     0.00000   -0.09976   -0.00369
 67 Sn   -0.00000    0.01532    0.31558
 68 Sn   -0.00000    0.60761   -0.36248
 69 O    -0.60278   -0.77712    0.54144
 70 O     0.60278   -0.77712    0.54144
 71 O     0.00000   -0.15518   -0.24319
 72 N    -0.00000    0.61941    0.34676
 73 N     0.00000   -0.00709    0.21703
 74 O     0.00000   -0.04587    0.21045
 75 O     0.00000   -0.92733   -0.35449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                 NO               
          O         Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
        O Sn        O             
            O   OSn   O           
        Sn        O               
          O    Sn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.616822   24.991146    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.882926   26.739151    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.781836   27.464631    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.814627   25.096161    ( 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  17:02:12  -2.12   +inf  -458.494062    2      1      
iter:   2  17:04:00  -2.87  -3.35  -458.472675    3      1      
iter:   3  17:05:53  -3.26  -3.35  -458.482238    3      1      
iter:   4  17:07:47  -3.29  -3.55  -458.472216    3      1      
iter:   5  17:09:41  -3.97  -3.71  -458.474982    3      1      
iter:   6  17:11:36  -4.09  -3.78  -458.474649    3      1      
iter:   7  17:13:31  -4.28  -3.92  -458.473640    3      1      
iter:   8  17:15:27  -4.78  -4.19  -458.474978    2      1      
iter:   9  17:17:21  -5.30  -4.40  -458.474966    2      1      
iter:  10  17:19:15  -5.75  -4.46  -458.474922    2      1      
iter:  11  17:21:12  -6.02  -4.67  -458.474519    2      1      
iter:  12  17:23:06  -6.43  -4.72  -458.474690    2      1      
iter:  13  17:25:01  -6.69  -4.94  -458.474602    2      1      
iter:  14  17:26:56  -7.01  -5.08  -458.474583    2      1      
iter:  15  17:28:50  -7.50  -5.17  -458.474585    2      1      

Converged after 15 iterations.

Dipole moment: (-61.876269, -42.675930, 0.521679) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +810.541862
Potential:     -768.036340
External:        +0.000000
XC:            -520.702858
Entropy (-ST):   -0.251730
Local:          +19.848617
--------------------------
Free energy:   -458.600450
Extrapolated:  -458.474585

Fermi level: -6.05439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.35865    0.21210
  0   322     -6.28837    0.20269
  0   323     -6.03340    0.09949
  0   324     -5.85672    0.02704

  1   321     -6.35929    0.42433
  1   322     -6.29050    0.40614
  1   323     -5.85665    0.05404
  1   324     -5.66339    0.00873



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.37376
  1 Sn   -0.00000    0.00143   -2.34655
  2 Sn   -0.00000    0.01377    1.53521
  3 O    -2.38641   -0.00030   -0.73816
  4 O     2.38641   -0.00030   -0.73816
  5 O     0.00000   -0.01511   -0.05167
  6 O     0.00000   -0.01460    0.26961
  7 Sn    0.00000   -0.00302    0.78738
  8 Sn   -0.00000    0.13514    0.27778
  9 O    -0.92024    0.01611    0.02825
 10 O     0.92024    0.01611    0.02825
 11 O    -0.00000    0.02010   -0.42371
 12 O    -0.00000    0.00542    0.19330
 13 Sn    0.00000   -0.00449   -0.29063
 14 Sn    0.00000   -0.00434   -0.20037
 15 O     0.04962    0.00829    0.06536
 16 O    -0.04962    0.00829    0.06536
 17 O    -0.00000    0.08407    0.33354
 18 O    -0.00000    0.11197    0.01098
 19 Sn    0.00000   -0.00972    0.44312
 20 Sn    0.00000   -0.55647   -0.79100
 21 O    -0.19272    0.08575    0.12369
 22 O     0.19272    0.08575    0.12369
 23 O    -0.00000    0.17995   -0.17869
 24 O    -0.00000    0.00005    1.33083
 25 Sn    0.00000   -0.00574   -2.29984
 26 Sn    0.00000   -0.00054    1.51034
 27 O    -2.40866   -0.02530   -0.75819
 28 O     2.40866   -0.02530   -0.75819
 29 O    -0.00000    0.00140   -0.11500
 30 O    -0.00000    0.00166    0.29656
 31 Sn   -0.00000    0.02247    0.81831
 32 Sn    0.00000   -0.02197    0.43543
 33 O    -0.95845    0.03116   -0.02724
 34 O     0.95845    0.03116   -0.02724
 35 O    -0.00000    0.00855   -0.42292
 36 O     0.00000   -0.00382    0.17880
 37 Sn   -0.00000    0.00263   -0.35124
 38 Sn   -0.00000    0.02361   -0.20676
 39 O     0.06024   -0.00255    0.08103
 40 O    -0.06024   -0.00255    0.08103
 41 O     0.00000   -0.02518    0.39923
 42 O     0.00000   -0.01861    0.01838
 43 Sn   -0.00000    0.01233    0.25183
 44 Sn   -0.00000    0.21890   -2.37301
 45 O    -0.58915    0.70644    0.45386
 46 O     0.58915    0.70644    0.45386
 47 O     0.00000   -0.02863   -0.13001
 48 O     0.00000   -0.00168    1.37461
 49 Sn   -0.00000    0.00432   -2.30146
 50 Sn    0.00000   -0.01339    1.53374
 51 O    -2.40846    0.02552   -0.75785
 52 O     2.40846    0.02552   -0.75785
 53 O    -0.00000    0.01437   -0.04808
 54 O    -0.00000    0.01230    0.26897
 55 Sn    0.00000   -0.02132    0.82204
 56 Sn    0.00000   -0.10377    0.23375
 57 O    -0.96582   -0.03371   -0.01460
 58 O     0.96582   -0.03371   -0.01460
 59 O    -0.00000    0.01033   -0.43722
 60 O     0.00000   -0.00088    0.17503
 61 Sn   -0.00000    0.01982   -0.33873
 62 Sn    0.00000   -0.00962   -0.21004
 63 O     0.04935   -0.00784    0.08061
 64 O    -0.04935   -0.00784    0.08061
 65 O     0.00000   -0.06220    0.33142
 66 O     0.00000   -0.09489   -0.00725
 67 Sn   -0.00000    0.01066    0.31342
 68 Sn   -0.00000    0.58456   -0.35580
 69 O    -0.58703   -0.75062    0.52682
 70 O     0.58703   -0.75062    0.52682
 71 O     0.00000   -0.14864   -0.23759
 72 N    -0.00000    0.59305    0.14919
 73 N    -0.00000    0.19109    0.27636
 74 O     0.00000   -0.07404    0.21516
 75 O     0.00000   -0.98325   -0.34121

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                 NO               
          O         Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
        O Sn        O             
            O   OSn   O           
        Sn        O               
          O    Sn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.598424   24.996663    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.879662   26.736160    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.771045   27.472812    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.796441   25.060535    ( 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  17:38:13  -2.26   +inf  -458.559747    4      1      
iter:   2  17:40:08  -2.93  -3.01  -458.487370    4      1      
iter:   3  17:42:03  -3.35  -3.09  -458.506454    3      1      
iter:   4  17:43:58  -3.48  -3.50  -458.488107    3      1      
iter:   5  17:45:51  -3.70  -3.58  -458.492339    2      1      
iter:   6  17:47:46  -4.15  -3.75  -458.491676    2      1      
iter:   7  17:49:41  -4.53  -3.92  -458.488897    2      1      
iter:   8  17:51:35  -4.78  -3.89  -458.491553    2      1      
iter:   9  17:53:30  -5.30  -4.33  -458.491665    2      1      
iter:  10  17:55:25  -5.61  -4.40  -458.491712    2      1      
iter:  11  17:57:20  -6.11  -4.59  -458.491407    2      1      
iter:  12  17:59:14  -6.43  -4.68  -458.491458    2      1      
iter:  13  18:01:10  -6.85  -4.80  -458.491391    2      1      
iter:  14  18:03:05  -6.88  -4.89  -458.491527    2      1      
iter:  15  18:04:59  -7.01  -5.03  -458.491455    2      1      
iter:  16  18:06:55  -7.52  -5.25  -458.491461    2      1      

Converged after 16 iterations.

Dipole moment: (-61.875584, -42.675235, 0.508014) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +810.918410
Potential:     -768.320225
External:        +0.000000
XC:            -520.809087
Entropy (-ST):   -0.259620
Local:          +19.849250
--------------------------
Free energy:   -458.621272
Extrapolated:  -458.491461

Fermi level: -6.06691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.37000    0.21199
  0   322     -6.29849    0.20226
  0   323     -6.03925    0.09584
  0   324     -5.87689    0.02891

  1   321     -6.37068    0.42411
  1   322     -6.30054    0.40526
  1   323     -5.87680    0.05777
  1   324     -5.67206    0.00841



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.37189
  1 Sn   -0.00000    0.00141   -2.34076
  2 Sn   -0.00000    0.01376    1.54111
  3 O    -2.38685   -0.00030   -0.74005
  4 O     2.38685   -0.00030   -0.74005
  5 O     0.00000   -0.01510   -0.05725
  6 O     0.00000   -0.01460    0.26308
  7 Sn    0.00000   -0.00304    0.79576
  8 Sn   -0.00000    0.13514    0.28837
  9 O    -0.92034    0.01616    0.02496
 10 O     0.92034    0.01616    0.02496
 11 O    -0.00000    0.02008   -0.43089
 12 O    -0.00000    0.00533    0.18591
 13 Sn    0.00000   -0.00538   -0.27986
 14 Sn    0.00000   -0.00427   -0.18971
 15 O     0.04891    0.00867    0.06189
 16 O    -0.04891    0.00867    0.06189
 17 O    -0.00000    0.08261    0.32448
 18 O    -0.00000    0.11061    0.00927
 19 Sn    0.00000   -0.00990    0.43537
 20 Sn    0.00000   -0.54112   -0.77329
 21 O    -0.19062    0.08657    0.12275
 22 O     0.19062    0.08657    0.12275
 23 O    -0.00000    0.17732   -0.17405
 24 O    -0.00000    0.00005    1.32894
 25 Sn    0.00000   -0.00575   -2.29404
 26 Sn    0.00000   -0.00053    1.51625
 27 O    -2.40910   -0.02531   -0.76008
 28 O     2.40910   -0.02531   -0.76008
 29 O    -0.00000    0.00139   -0.12060
 30 O    -0.00000    0.00165    0.29001
 31 Sn   -0.00000    0.02251    0.82667
 32 Sn    0.00000   -0.02189    0.44623
 33 O    -0.95859    0.03115   -0.03049
 34 O     0.95859    0.03115   -0.03049
 35 O    -0.00000    0.00847   -0.43013
 36 O     0.00000   -0.00385    0.17092
 37 Sn   -0.00000    0.00356   -0.33981
 38 Sn   -0.00000    0.02395   -0.19504
 39 O     0.05948   -0.00307    0.07740
 40 O    -0.05948   -0.00307    0.07740
 41 O     0.00000   -0.02650    0.38548
 42 O     0.00000   -0.02037    0.01327
 43 Sn   -0.00000    0.01594    0.24940
 44 Sn   -0.00000    0.25045   -2.33327
 45 O    -0.58844    0.69330    0.45411
 46 O     0.58844    0.69330    0.45411
 47 O     0.00000   -0.03005   -0.12715
 48 O     0.00000   -0.00165    1.37275
 49 Sn   -0.00000    0.00435   -2.29566
 50 Sn    0.00000   -0.01339    1.53965
 51 O    -2.40890    0.02552   -0.75974
 52 O     2.40890    0.02552   -0.75974
 53 O    -0.00000    0.01437   -0.05367
 54 O    -0.00000    0.01231    0.26244
 55 Sn    0.00000   -0.02133    0.83044
 56 Sn    0.00000   -0.10382    0.24452
 57 O    -0.96591   -0.03374   -0.01789
 58 O     0.96591   -0.03374   -0.01789
 59 O    -0.00000    0.01039   -0.44441
 60 O     0.00000   -0.00079    0.16715
 61 Sn   -0.00000    0.02001   -0.32633
 62 Sn    0.00000   -0.01000   -0.19799
 63 O     0.04861   -0.00771    0.07670
 64 O    -0.04861   -0.00771    0.07670
 65 O     0.00000   -0.05935    0.32119
 66 O     0.00000   -0.09099   -0.00985
 67 Sn   -0.00000    0.00808    0.30621
 68 Sn   -0.00000    0.56576   -0.35267
 69 O    -0.57318   -0.72685    0.51482
 70 O     0.57318   -0.72685    0.51482
 71 O     0.00000   -0.14373   -0.23093
 72 N    -0.00000    0.20585    0.05825
 73 N    -0.00000    0.28014    0.32146
 74 O     0.00000   -0.07244    0.17748
 75 O     0.00000   -0.81848   -0.27126

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                 NO               
          O         Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
        O Sn        O             
            O   OSn   O           
        Sn        O               
          O    Sn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.575057   25.004949    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.876588   26.736510    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.760164   27.483754    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.775674   25.026348    ( 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  18:15:20  -2.20   +inf  -458.542042    3      1      
iter:   2  18:17:13  -2.92  -3.20  -458.501148    3      1      
iter:   3  18:19:09  -3.33  -3.21  -458.515391    3      1      
iter:   4  18:21:03  -3.40  -3.56  -458.502255    3      1      
iter:   5  18:22:58  -3.72  -3.63  -458.507835    3      1      
iter:   6  18:24:53  -4.19  -3.76  -458.506887    2      1      
iter:   7  18:26:48  -4.46  -3.95  -458.504252    2      1      
iter:   8  18:28:44  -4.82  -3.96  -458.507019    2      1      
iter:   9  18:30:39  -5.27  -4.34  -458.507029    2      1      
iter:  10  18:32:34  -5.73  -4.43  -458.507153    2      1      
iter:  11  18:34:30  -6.20  -4.52  -458.506911    2      1      
iter:  12  18:36:24  -6.51  -4.70  -458.506899    2      1      
iter:  13  18:38:19  -6.91  -4.81  -458.506792    2      1      
iter:  14  18:40:15  -7.05  -4.92  -458.506990    2      1      
iter:  15  18:42:09  -6.92  -4.99  -458.506850    2      1      
iter:  16  18:44:02  -7.40  -5.23  -458.506836    2      1      

Converged after 16 iterations.

Dipole moment: (-61.874612, -42.673532, 0.489812) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +810.966399
Potential:     -768.340540
External:        +0.000000
XC:            -520.849210
Entropy (-ST):   -0.268774
Local:          +19.850902
--------------------------
Free energy:   -458.641223
Extrapolated:  -458.506836

Fermi level: -6.08349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.38506    0.21184
  0   322     -6.31394    0.20206
  0   323     -6.04818    0.09169
  0   324     -5.90138    0.03096

  1   321     -6.38580    0.42382
  1   322     -6.31579    0.40478
  1   323     -5.90127    0.06185
  1   324     -5.68410    0.00804



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.36931
  1 Sn   -0.00000    0.00141   -2.33386
  2 Sn   -0.00000    0.01376    1.54857
  3 O    -2.38676   -0.00030   -0.74227
  4 O     2.38676   -0.00030   -0.74227
  5 O     0.00000   -0.01509   -0.06381
  6 O     0.00000   -0.01460    0.25553
  7 Sn    0.00000   -0.00302    0.80599
  8 Sn   -0.00000    0.13520    0.30154
  9 O    -0.92039    0.01617    0.02127
 10 O     0.92039    0.01617    0.02127
 11 O    -0.00000    0.02000   -0.43937
 12 O    -0.00000    0.00515    0.17675
 13 Sn    0.00000   -0.00547   -0.26665
 14 Sn    0.00000   -0.00373   -0.17607
 15 O     0.04797    0.00861    0.05787
 16 O    -0.04797    0.00861    0.05787
 17 O    -0.00000    0.07995    0.31235
 18 O    -0.00000    0.10773    0.00672
 19 Sn    0.00000   -0.00771    0.42573
 20 Sn    0.00000   -0.51905   -0.75245
 21 O    -0.18818    0.08623    0.12209
 22 O     0.18818    0.08623    0.12209
 23 O    -0.00000    0.17212   -0.16895
 24 O    -0.00000    0.00005    1.32636
 25 Sn    0.00000   -0.00575   -2.28717
 26 Sn    0.00000   -0.00053    1.52372
 27 O    -2.40900   -0.02531   -0.76229
 28 O     2.40900   -0.02531   -0.76229
 29 O    -0.00000    0.00139   -0.12717
 30 O    -0.00000    0.00164    0.28245
 31 Sn   -0.00000    0.02254    0.83697
 32 Sn    0.00000   -0.02189    0.45952
 33 O    -0.95865    0.03116   -0.03415
 34 O     0.95865    0.03116   -0.03415
 35 O    -0.00000    0.00847   -0.43863
 36 O     0.00000   -0.00379    0.16139
 37 Sn   -0.00000    0.00409   -0.32477
 38 Sn   -0.00000    0.02384   -0.18010
 39 O     0.05864   -0.00357    0.07307
 40 O    -0.05864   -0.00357    0.07307
 41 O     0.00000   -0.02675    0.36944
 42 O     0.00000   -0.02123    0.00707
 43 Sn   -0.00000    0.02185    0.24561
 44 Sn   -0.00000    0.26721   -2.26508
 45 O    -0.58269    0.67509    0.44823
 46 O     0.58269    0.67509    0.44823
 47 O     0.00000   -0.02900   -0.12706
 48 O     0.00000   -0.00166    1.37018
 49 Sn   -0.00000    0.00435   -2.28879
 50 Sn    0.00000   -0.01339    1.54712
 51 O    -2.40880    0.02552   -0.76195
 52 O     2.40880    0.02552   -0.76195
 53 O    -0.00000    0.01437   -0.06024
 54 O    -0.00000    0.01232    0.25490
 55 Sn    0.00000   -0.02137    0.84070
 56 Sn    0.00000   -0.10387    0.25769
 57 O    -0.96595   -0.03375   -0.02157
 58 O     0.96595   -0.03375   -0.02157
 59 O    -0.00000    0.01044   -0.45288
 60 O     0.00000   -0.00070    0.15797
 61 Sn   -0.00000    0.01972   -0.31141
 62 Sn    0.00000   -0.01040   -0.18409
 63 O     0.04770   -0.00719    0.07232
 64 O    -0.04770   -0.00719    0.07232
 65 O     0.00000   -0.05642    0.30933
 66 O     0.00000   -0.08689   -0.01149
 67 Sn    0.00000    0.00004    0.30017
 68 Sn   -0.00000    0.54527   -0.34558
 69 O    -0.56125   -0.70364    0.50436
 70 O     0.56125   -0.70364    0.50436
 71 O     0.00000   -0.13844   -0.22281
 72 N    -0.00000    0.24335   -0.06714
 73 N    -0.00000    0.30260    0.38119
 74 O     0.00000   -0.08039    0.15205
 75 O     0.00000   -0.83052   -0.14524

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                 NO               
          O         Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
        O Sn        O             
            O   OSn   O           
        Sn        O               
          O    Sn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.554666   25.007669    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.876257   26.734389    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.751578   27.492044    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.752971   24.993415    ( 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  18:49:00  -2.25   +inf  -458.602425    4      1      
iter:   2  18:50:55  -2.94  -2.97  -458.518961    4      1      
iter:   3  18:52:51  -3.40  -3.03  -458.539589    3      1      
iter:   4  18:54:45  -3.55  -3.47  -458.519910    3      1      
iter:   5  18:56:39  -3.73  -3.57  -458.522825    2      1      
iter:   6  18:58:34  -4.15  -3.76  -458.522787    3      1      
iter:   7  19:00:28  -4.43  -3.94  -458.519893    2      1      
iter:   8  19:02:23  -4.83  -3.91  -458.521816    2      1      
iter:   9  19:04:18  -5.18  -4.28  -458.521859    2      1      
iter:  10  19:06:11  -5.50  -4.37  -458.522453    2      1      
iter:  11  19:08:06  -6.02  -4.57  -458.522265    2      1      
iter:  12  19:10:00  -6.27  -4.67  -458.521937    2      1      
iter:  13  19:11:53  -6.52  -4.78  -458.521993    2      1      
iter:  14  19:13:48  -6.94  -4.90  -458.522111    2      1      
iter:  15  19:15:41  -7.30  -5.00  -458.522053    2      1      
iter:  16  19:17:36  -7.40  -5.16  -458.522143    2      1      

Converged after 16 iterations.

Dipole moment: (-61.873571, -42.670422, 0.478445) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +811.433093
Potential:     -768.688692
External:        +0.000000
XC:            -520.981489
Entropy (-ST):   -0.275453
Local:          +19.852672
--------------------------
Free energy:   -458.659869
Extrapolated:  -458.522143

Fermi level: -6.09393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.39449    0.21174
  0   322     -6.32440    0.20206
  0   323     -6.05307    0.08872
  0   324     -5.91702    0.03237

  1   321     -6.39528    0.42363
  1   322     -6.32602    0.40471
  1   323     -5.91690    0.06467
  1   324     -5.69115    0.00778



Forces in eV/Ang:
  0 O    -0.00000    0.00155    1.36773
  1 Sn   -0.00000    0.00141   -2.32812
  2 Sn   -0.00000    0.01377    1.55460
  3 O    -2.38714   -0.00030   -0.74391
  4 O     2.38714   -0.00030   -0.74391
  5 O     0.00000   -0.01509   -0.06888
  6 O     0.00000   -0.01458    0.24950
  7 Sn    0.00000   -0.00299    0.81382
  8 Sn   -0.00000    0.13523    0.31143
  9 O    -0.92046    0.01616    0.01831
 10 O     0.92046    0.01616    0.01831
 11 O    -0.00000    0.01994   -0.44599
 12 O    -0.00000    0.00501    0.16965
 13 Sn    0.00000   -0.00517   -0.25657
 14 Sn    0.00000   -0.00340   -0.16554
 15 O     0.04710    0.00846    0.05480
 16 O    -0.04710    0.00846    0.05480
 17 O    -0.00000    0.07745    0.30257
 18 O    -0.00000    0.10486    0.00518
 19 Sn    0.00000   -0.00566    0.41562
 20 Sn    0.00000   -0.49973   -0.73716
 21 O    -0.18585    0.08565    0.12164
 22 O     0.18585    0.08565    0.12164
 23 O    -0.00000    0.16838   -0.16229
 24 O    -0.00000    0.00005    1.32476
 25 Sn    0.00000   -0.00575   -2.28143
 26 Sn    0.00000   -0.00053    1.52974
 27 O    -2.40938   -0.02532   -0.76393
 28 O     2.40938   -0.02532   -0.76393
 29 O    -0.00000    0.00139   -0.13224
 30 O    -0.00000    0.00164    0.27641
 31 Sn   -0.00000    0.02254    0.84480
 32 Sn    0.00000   -0.02188    0.46945
 33 O    -0.95872    0.03118   -0.03708
 34 O     0.95872    0.03118   -0.03708
 35 O    -0.00000    0.00848   -0.44520
 36 O     0.00000   -0.00373    0.15428
 37 Sn   -0.00000    0.00431   -0.31342
 38 Sn   -0.00000    0.02368   -0.16956
 39 O     0.05776   -0.00385    0.06960
 40 O    -0.05776   -0.00385    0.06960
 41 O     0.00000   -0.02662    0.35649
 42 O     0.00000   -0.02134    0.00266
 43 Sn   -0.00000    0.02331    0.23860
 44 Sn   -0.00000    0.27437   -2.22889
 45 O    -0.57385    0.65539    0.44084
 46 O     0.57385    0.65539    0.44084
 47 O     0.00000   -0.02869   -0.12286
 48 O     0.00000   -0.00164    1.36859
 49 Sn   -0.00000    0.00436   -2.28304
 50 Sn    0.00000   -0.01340    1.55314
 51 O    -2.40918    0.02553   -0.76360
 52 O     2.40918    0.02553   -0.76360
 53 O    -0.00000    0.01436   -0.06530
 54 O    -0.00000    0.01230    0.24887
 55 Sn    0.00000   -0.02139    0.84855
 56 Sn    0.00000   -0.10388    0.26747
 57 O    -0.96602   -0.03376   -0.02449
 58 O     0.96602   -0.03376   -0.02449
 59 O    -0.00000    0.01045   -0.45945
 60 O     0.00000   -0.00066    0.15101
 61 Sn   -0.00000    0.01928   -0.30027
 62 Sn    0.00000   -0.01057   -0.17404
 63 O     0.04683   -0.00678    0.06903
 64 O    -0.04683   -0.00678    0.06903
 65 O     0.00000   -0.05427    0.30080
 66 O     0.00000   -0.08393   -0.01227
 67 Sn    0.00000   -0.00361    0.29100
 68 Sn   -0.00000    0.53061   -0.34309
 69 O    -0.55015   -0.68263    0.49554
 70 O     0.55015   -0.68263    0.49554
 71 O     0.00000   -0.13424   -0.21518
 72 N     0.00000   -0.06924   -0.19026
 73 N    -0.00000    0.25778    0.42907
 74 O    -0.00000    0.01067    0.10392
 75 O     0.00000   -0.61831   -0.13788

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                 NO               
          O         Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
        O Sn        O             
            O   OSn   O           
        Sn        O               
          O    Sn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.532623   25.008390    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.876602   26.732719    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.744044   27.500571    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.730352   24.960424    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:26:04  -2.25   +inf  -458.580007    3      1      
iter:   2  19:27:58  -3.00  -3.13  -458.529140    3      1      
iter:   3  19:29:51  -3.44  -3.15  -458.544970    3      1      
iter:   4  19:31:45  -3.53  -3.55  -458.530175    3      1      
iter:   5  19:33:39  -3.74  -3.61  -458.536223    3      1      
iter:   6  19:35:34  -4.27  -3.80  -458.534892    2      1      
iter:   7  19:37:28  -4.53  -3.99  -458.532221    2      1      
iter:   8  19:39:23  -4.85  -3.95  -458.534770    2      1      
iter:   9  19:41:17  -5.29  -4.33  -458.534907    2      1      
iter:  10  19:43:13  -5.75  -4.45  -458.535109    2      1      
iter:  11  19:45:07  -6.21  -4.53  -458.534970    2      1      
iter:  12  19:47:02  -6.45  -4.69  -458.535011    2      1      
iter:  13  19:48:56  -6.89  -4.82  -458.534907    2      1      
iter:  14  19:50:50  -7.20  -4.91  -458.535105    2      1      
iter:  15  19:52:46  -6.87  -4.97  -458.534977    2      1      
iter:  16  19:54:41  -7.28  -5.25  -458.534940    2      1      
iter:  17  19:56:36  -7.46  -5.28  -458.534873    2      1      

Converged after 17 iterations.

Dipole moment: (-61.872414, -42.666333, 0.463388) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +811.592684
Potential:     -768.794718
External:        +0.000000
XC:            -521.045041
Entropy (-ST):   -0.282707
Local:          +19.853556
--------------------------
Free energy:   -458.676226
Extrapolated:  -458.534873

Fermi level: -6.10768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.40684    0.21160
  0   322     -6.33906    0.20222
  0   323     -6.06109    0.08569
  0   324     -5.93595    0.03383

  1   321     -6.40767    0.42336
  1   322     -6.34045    0.40495
  1   323     -5.93582    0.06758
  1   324     -5.70133    0.00751



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.36537
  1 Sn   -0.00000    0.00141   -2.32244
  2 Sn   -0.00000    0.01377    1.56067
  3 O    -2.38703   -0.00030   -0.74553
  4 O     2.38703   -0.00030   -0.74553
  5 O     0.00000   -0.01510   -0.07406
  6 O     0.00000   -0.01460    0.24336
  7 Sn    0.00000   -0.00294    0.82215
  8 Sn   -0.00000    0.13529    0.32231
  9 O    -0.92048    0.01612    0.01539
 10 O     0.92048    0.01612    0.01539
 11 O    -0.00000    0.01986   -0.45287
 12 O    -0.00000    0.00485    0.16194
 13 Sn    0.00000   -0.00427   -0.24567
 14 Sn    0.00000   -0.00283   -0.15384
 15 O     0.04617    0.00811    0.05162
 16 O    -0.04617    0.00811    0.05162
 17 O    -0.00000    0.07438    0.29145
 18 O    -0.00000    0.10099    0.00384
 19 Sn    0.00000   -0.00219    0.40469
 20 Sn    0.00000   -0.47629   -0.72059
 21 O    -0.18332    0.08407    0.12142
 22 O     0.18332    0.08407    0.12142
 23 O    -0.00000    0.16341   -0.15593
 24 O    -0.00000    0.00005    1.32240
 25 Sn    0.00000   -0.00576   -2.27575
 26 Sn    0.00000   -0.00053    1.53581
 27 O    -2.40926   -0.02531   -0.76555
 28 O     2.40926   -0.02531   -0.76555
 29 O    -0.00000    0.00140   -0.13743
 30 O    -0.00000    0.00165    0.27027
 31 Sn   -0.00000    0.02254    0.85321
 32 Sn    0.00000   -0.02193    0.48027
 33 O    -0.95874    0.03121   -0.03999
 34 O     0.95874    0.03121   -0.03999
 35 O    -0.00000    0.00855   -0.45207
 36 O     0.00000   -0.00360    0.14658
 37 Sn   -0.00000    0.00402   -0.30050
 38 Sn   -0.00000    0.02317   -0.15782
 39 O     0.05685   -0.00404    0.06603
 40 O    -0.05685   -0.00404    0.06603
 41 O     0.00000   -0.02582    0.34283
 42 O     0.00000   -0.02049   -0.00112
 43 Sn   -0.00000    0.02592    0.23020
 44 Sn   -0.00000    0.27085   -2.18859
 45 O    -0.56177    0.63502    0.42895
 46 O     0.56177    0.63502    0.42895
 47 O     0.00000   -0.02685   -0.12082
 48 O     0.00000   -0.00167    1.36624
 49 Sn   -0.00000    0.00436   -2.27737
 50 Sn    0.00000   -0.01340    1.55920
 51 O    -2.40906    0.02553   -0.76521
 52 O     2.40906    0.02553   -0.76521
 53 O    -0.00000    0.01437   -0.07048
 54 O    -0.00000    0.01230    0.24276
 55 Sn    0.00000   -0.02143    0.85687
 56 Sn    0.00000   -0.10388    0.27812
 57 O    -0.96606   -0.03375   -0.02739
 58 O     0.96606   -0.03375   -0.02739
 59 O    -0.00000    0.01044   -0.46626
 60 O     0.00000   -0.00064    0.14380
 61 Sn   -0.00000    0.01873   -0.28844
 62 Sn    0.00000   -0.01065   -0.16387
 63 O     0.04593   -0.00624    0.06570
 64 O    -0.04593   -0.00624    0.06570
 65 O     0.00000   -0.05232    0.29220
 66 O     0.00000   -0.08120   -0.01244
 67 Sn    0.00000   -0.01045    0.28240
 68 Sn   -0.00000    0.51633   -0.33915
 69 O    -0.54177   -0.66503    0.48885
 70 O     0.54177   -0.66503    0.48885
 71 O     0.00000   -0.13037   -0.20734
 72 N     0.00000   -0.03812   -0.19910
 73 N    -0.00000    0.21841    0.51490
 74 O     0.00000   -0.01243    0.05709
 75 O     0.00000   -0.45497   -0.09179

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                 NO               
          O         Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
        O Sn        O             
            O   OSn   O           
        Sn        O               
          O    Sn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.510575   25.007863    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.877975   26.732346    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.737447   27.509414    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.707577   24.927541    ( 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  20:01:36  -2.26   +inf  -458.591487    3      1      
iter:   2  20:03:29  -3.02  -3.12  -458.539037    4      1      
iter:   3  20:05:24  -3.48  -3.14  -458.555228    3      1      
iter:   4  20:07:17  -3.56  -3.55  -458.540772    3      1      
iter:   5  20:09:12  -3.73  -3.59  -458.546786    3      1      
iter:   6  20:11:06  -4.38  -3.81  -458.545387    2      1      
iter:   7  20:13:01  -4.49  -4.00  -458.543344    2      1      
iter:   8  20:14:56  -4.85  -3.98  -458.545484    2      1      
iter:   9  20:16:50  -5.28  -4.34  -458.545714    2      1      
iter:  10  20:18:45  -5.73  -4.44  -458.546043    2      1      
iter:  11  20:20:40  -6.15  -4.50  -458.545835    2      1      
iter:  12  20:22:34  -6.47  -4.75  -458.545784    2      1      
iter:  13  20:24:30  -6.91  -4.84  -458.545628    2      1      
iter:  14  20:26:25  -7.06  -4.94  -458.545824    2      1      
iter:  15  20:28:20  -6.88  -5.04  -458.545736    2      1      
iter:  16  20:30:15  -7.26  -5.22  -458.545707    2      1      
iter:  17  20:32:11  -7.73  -5.33  -458.545628    2      1      

Converged after 17 iterations.

Dipole moment: (-61.871168, -42.662101, 0.451651) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +811.763283
Potential:     -768.909667
External:        +0.000000
XC:            -521.107212
Entropy (-ST):   -0.289363
Local:          +19.852649
--------------------------
Free energy:   -458.690309
Extrapolated:  -458.545628

Fermi level: -6.11846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.41658    0.21149
  0   322     -6.35082    0.20240
  0   323     -6.06689    0.08308
  0   324     -5.95113    0.03511

  1   321     -6.41744    0.42316
  1   322     -6.35203    0.40524
  1   323     -5.95098    0.07013
  1   324     -5.70894    0.00728



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.36347
  1 Sn   -0.00000    0.00141   -2.31712
  2 Sn   -0.00000    0.01377    1.56617
  3 O    -2.38722   -0.00031   -0.74729
  4 O     2.38722   -0.00031   -0.74729
  5 O     0.00000   -0.01510   -0.07907
  6 O     0.00000   -0.01460    0.23752
  7 Sn    0.00000   -0.00288    0.82967
  8 Sn   -0.00000    0.13536    0.33216
  9 O    -0.92050    0.01606    0.01255
 10 O     0.92050    0.01606    0.01255
 11 O    -0.00000    0.01975   -0.45919
 12 O    -0.00000    0.00470    0.15469
 13 Sn    0.00000   -0.00301   -0.23560
 14 Sn    0.00000   -0.00225   -0.14303
 15 O     0.04518    0.00758    0.04871
 16 O    -0.04518    0.00758    0.04871
 17 O    -0.00000    0.07096    0.28052
 18 O    -0.00000    0.09664    0.00265
 19 Sn   -0.00000    0.00132    0.39283
 20 Sn    0.00000   -0.45166   -0.70455
 21 O    -0.18049    0.08195    0.12112
 22 O     0.18049    0.08195    0.12112
 23 O    -0.00000    0.15827   -0.14902
 24 O    -0.00000    0.00005    1.32049
 25 Sn    0.00000   -0.00577   -2.27043
 26 Sn    0.00000   -0.00054    1.54130
 27 O    -2.40945   -0.02531   -0.76730
 28 O     2.40945   -0.02531   -0.76730
 29 O    -0.00000    0.00141   -0.14245
 30 O    -0.00000    0.00166    0.26443
 31 Sn   -0.00000    0.02253    0.86078
 32 Sn    0.00000   -0.02199    0.49000
 33 O    -0.95874    0.03126   -0.04282
 34 O     0.95874    0.03126   -0.04282
 35 O    -0.00000    0.00865   -0.45837
 36 O     0.00000   -0.00346    0.13953
 37 Sn   -0.00000    0.00349   -0.28835
 38 Sn   -0.00000    0.02251   -0.14740
 39 O     0.05591   -0.00414    0.06260
 40 O    -0.05591   -0.00414    0.06260
 41 O     0.00000   -0.02456    0.32966
 42 O     0.00000   -0.01913   -0.00461
 43 Sn   -0.00000    0.02799    0.22090
 44 Sn   -0.00000    0.25896   -2.15224
 45 O    -0.54771    0.61463    0.41503
 46 O     0.54771    0.61463    0.41503
 47 O     0.00000   -0.02443   -0.11817
 48 O     0.00000   -0.00167    1.36434
 49 Sn   -0.00000    0.00437   -2.27205
 50 Sn    0.00000   -0.01340    1.56469
 51 O    -2.40925    0.02553   -0.76696
 52 O     2.40925    0.02553   -0.76696
 53 O    -0.00000    0.01436   -0.07549
 54 O    -0.00000    0.01229    0.23694
 55 Sn    0.00000   -0.02148    0.86436
 56 Sn    0.00000   -0.10386    0.28765
 57 O    -0.96611   -0.03373   -0.03018
 58 O     0.96611   -0.03373   -0.03018
 59 O    -0.00000    0.01042   -0.47251
 60 O     0.00000   -0.00066    0.13724
 61 Sn   -0.00000    0.01800   -0.27778
 62 Sn    0.00000   -0.01060   -0.15502
 63 O     0.04500   -0.00563    0.06268
 64 O    -0.04500   -0.00563    0.06268
 65 O     0.00000   -0.05064    0.28458
 66 O     0.00000   -0.07883   -0.01185
 67 Sn    0.00000   -0.01699    0.27384
 68 Sn   -0.00000    0.50389   -0.33554
 69 O    -0.53528   -0.65029    0.48419
 70 O     0.53528   -0.65029    0.48419
 71 O     0.00000   -0.12699   -0.19964
 72 N     0.00000   -0.12775   -0.24427
 73 N    -0.00000    0.14124    0.59035
 74 O     0.00000   -0.02207    0.01854
 75 O     0.00000   -0.45485    0.02496

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                 NO               
          O         Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
        O Sn        O             
            O   OSn   O           
        Sn        O               
          O    Sn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.487894   25.005123    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.881171   26.732201    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.733188   27.516546    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.681644   24.897087    ( 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  20:38:45  -2.27   +inf  -458.635988    4      1      
iter:   2  20:40:41  -3.01  -2.97  -458.551590    4      1      
iter:   3  20:42:35  -3.52  -3.02  -458.571939    3      1      
iter:   4  20:44:29  -3.68  -3.47  -458.552917    3      1      
iter:   5  20:46:23  -3.77  -3.56  -458.555586    2      1      
iter:   6  20:48:18  -4.34  -3.80  -458.555587    2      1      
iter:   7  20:50:12  -4.42  -3.99  -458.552646    2      1      
iter:   8  20:52:07  -4.83  -3.95  -458.554361    2      1      
iter:   9  20:54:02  -5.15  -4.25  -458.554455    2      1      
iter:  10  20:55:56  -5.55  -4.35  -458.555312    2      1      
iter:  11  20:57:54  -6.03  -4.52  -458.555096    2      1      
iter:  12  20:59:49  -6.24  -4.65  -458.554860    2      1      
iter:  13  21:01:43  -6.57  -4.77  -458.554782    2      1      
iter:  14  21:03:38  -6.90  -4.95  -458.554935    2      1      
iter:  15  21:05:33  -7.52  -5.01  -458.554835    2      1      

Converged after 15 iterations.

Dipole moment: (-61.870048, -42.657421, 0.446328) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.250061
Potential:     -769.276417
External:        +0.000000
XC:            -521.233606
Entropy (-ST):   -0.294160
Local:          +19.852208
--------------------------
Free energy:   -458.701915
Extrapolated:  -458.554835

Fermi level: -6.12392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.42112    0.21140
  0   322     -6.35786    0.20269
  0   323     -6.06846    0.08107
  0   324     -5.95945    0.03596

  1   321     -6.42202    0.42298
  1   322     -6.35890    0.40574
  1   323     -5.95930    0.07183
  1   324     -5.71181    0.00710



Forces in eV/Ang:
  0 O    -0.00000    0.00156    1.36186
  1 Sn   -0.00000    0.00141   -2.31332
  2 Sn   -0.00000    0.01377    1.57010
  3 O    -2.38778   -0.00031   -0.74906
  4 O     2.38778   -0.00031   -0.74906
  5 O     0.00000   -0.01510   -0.08317
  6 O     0.00000   -0.01462    0.23261
  7 Sn    0.00000   -0.00283    0.83536
  8 Sn   -0.00000    0.13543    0.33988
  9 O    -0.92051    0.01599    0.01016
 10 O     0.92051    0.01599    0.01016
 11 O    -0.00000    0.01967   -0.46423
 12 O    -0.00000    0.00461    0.14870
 13 Sn    0.00000   -0.00150   -0.22752
 14 Sn    0.00000   -0.00182   -0.13439
 15 O     0.04430    0.00697    0.04645
 16 O    -0.04430    0.00697    0.04645
 17 O    -0.00000    0.06784    0.27115
 18 O    -0.00000    0.09242    0.00220
 19 Sn   -0.00000    0.00410    0.38157
 20 Sn    0.00000   -0.42956   -0.69107
 21 O    -0.17762    0.07951    0.12100
 22 O     0.17762    0.07951    0.12100
 23 O    -0.00000    0.15459   -0.14162
 24 O    -0.00000    0.00005    1.31888
 25 Sn    0.00000   -0.00578   -2.26663
 26 Sn    0.00000   -0.00054    1.54525
 27 O    -2.41001   -0.02532   -0.76907
 28 O     2.41001   -0.02532   -0.76907
 29 O    -0.00000    0.00142   -0.14653
 30 O    -0.00000    0.00168    0.25956
 31 Sn   -0.00000    0.02254    0.86654
 32 Sn    0.00000   -0.02209    0.49749
 33 O    -0.95873    0.03132   -0.04521
 34 O     0.95873    0.03132   -0.04521
 35 O    -0.00000    0.00876   -0.46340
 36 O     0.00000   -0.00330    0.13382
 37 Sn   -0.00000    0.00250   -0.27807
 38 Sn   -0.00000    0.02171   -0.13947
 39 O     0.05501   -0.00397    0.05991
 40 O    -0.05501   -0.00397    0.05991
 41 O     0.00000   -0.02310    0.31916
 42 O     0.00000   -0.01745   -0.00546
 43 Sn   -0.00000    0.02918    0.21032
 44 Sn   -0.00000    0.24553   -2.14907
 45 O    -0.53339    0.59699    0.40232
 46 O     0.53339    0.59699    0.40232
 47 O     0.00000   -0.02227   -0.11362
 48 O     0.00000   -0.00165    1.36274
 49 Sn   -0.00000    0.00438   -2.26827
 50 Sn    0.00000   -0.01339    1.56861
 51 O    -2.40982    0.02554   -0.76873
 52 O     2.40982    0.02554   -0.76873
 53 O    -0.00000    0.01434   -0.07958
 54 O    -0.00000    0.01229    0.23208
 55 Sn    0.00000   -0.02153    0.86997
 56 Sn    0.00000   -0.10382    0.29503
 57 O    -0.96615   -0.03370   -0.03253
 58 O     0.96615   -0.03370   -0.03253
 59 O    -0.00000    0.01037   -0.47748
 60 O     0.00000   -0.00075    0.13209
 61 Sn   -0.00000    0.01747   -0.26951
 62 Sn    0.00000   -0.01027   -0.14840
 63 O     0.04409   -0.00518    0.06042
 64 O    -0.04409   -0.00518    0.06042
 65 O     0.00000   -0.04953    0.27896
 66 O     0.00000   -0.07705   -0.01063
 67 Sn    0.00000   -0.02215    0.26563
 68 Sn   -0.00000    0.49500   -0.33350
 69 O    -0.53112   -0.64008    0.48285
 70 O     0.53112   -0.64008    0.48285
 71 O     0.00000   -0.12506   -0.19275
 72 N     0.00000   -0.21982   -0.26657
 73 N     0.00000   -0.03407    0.64781
 74 O    -0.00000    0.09387   -0.04922
 75 O     0.00000   -0.26261    0.10025

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                 NO               
          O         Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
        O Sn        O             
            O   OSn   O           
        Sn        O               
          O    Sn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.467161   24.994833    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.886894   26.730931    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.735035   27.516699    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.654208   24.867979    ( 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  21:12:01  -2.31   +inf  -458.718676    4      1      
iter:   2  21:13:55  -3.00  -2.76  -458.572543    4      1      
iter:   3  21:15:49  -3.60  -2.84  -458.596401    3      1      
iter:   4  21:17:43  -3.87  -3.30  -458.570984    3      1      
iter:   5  21:19:37  -3.83  -3.59  -458.560197    3      1      
iter:   6  21:21:31  -4.15  -3.75  -458.568032    3      1      
iter:   7  21:23:25  -4.37  -3.77  -458.562087    3      1      
iter:   8  21:25:21  -4.81  -3.95  -458.565063    3      1      
iter:   9  21:27:15  -4.91  -4.05  -458.562442    3      1      
iter:  10  21:29:10  -5.02  -4.29  -458.562684    2      1      
iter:  11  21:31:05  -5.63  -4.43  -458.562764    2      1      
iter:  12  21:33:00  -6.19  -4.49  -458.563044    2      1      
iter:  13  21:34:54  -6.47  -4.67  -458.562631    2      1      
iter:  14  21:36:49  -6.90  -4.78  -458.562655    2      1      
iter:  15  21:38:45  -6.88  -4.89  -458.562731    2      1      
iter:  16  21:40:39  -6.81  -5.02  -458.562912    2      1      
iter:  17  21:42:33  -7.30  -5.16  -458.562827    2      1      
iter:  18  21:44:21  -7.71  -5.37  -458.562843    2      1      

Converged after 18 iterations.

Dipole moment: (-61.869186, -42.654944, 0.455207) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.223747
Potential:     -770.024859
External:        +0.000000
XC:            -521.464821
Entropy (-ST):   -0.294528
Local:          +19.850354
--------------------------
Free energy:   -458.710107
Extrapolated:  -458.562843

Fermi level: -6.11667

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.41383    0.21139
  0   322     -6.35406    0.20329
  0   323     -6.05954    0.08021
  0   324     -5.95163    0.03579

  1   321     -6.41475    0.42298
  1   322     -6.35497    0.40690
  1   323     -5.95146    0.07148
  1   324     -5.70362    0.00703



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.36106
  1 Sn   -0.00000    0.00142   -2.31054
  2 Sn   -0.00000    0.01377    1.57283
  3 O    -2.38793   -0.00031   -0.74983
  4 O     2.38793   -0.00031   -0.74983
  5 O     0.00000   -0.01511   -0.08542
  6 O     0.00000   -0.01461    0.23015
  7 Sn    0.00000   -0.00276    0.83880
  8 Sn   -0.00000    0.13546    0.34421
  9 O    -0.92055    0.01594    0.00901
 10 O     0.92055    0.01594    0.00901
 11 O    -0.00000    0.01964   -0.46698
 12 O    -0.00000    0.00458    0.14538
 13 Sn    0.00000   -0.00025   -0.22280
 14 Sn    0.00000   -0.00160   -0.12881
 15 O     0.04372    0.00651    0.04521
 16 O    -0.04372    0.00651    0.04521
 17 O    -0.00000    0.06565    0.26522
 18 O    -0.00000    0.08947    0.00199
 19 Sn   -0.00000    0.00580    0.37349
 20 Sn    0.00000   -0.41512   -0.68558
 21 O    -0.17618    0.07804    0.12129
 22 O     0.17618    0.07804    0.12129
 23 O    -0.00000    0.15307   -0.13498
 24 O    -0.00000    0.00005    1.31808
 25 Sn    0.00000   -0.00577   -2.26385
 26 Sn    0.00000   -0.00054    1.54794
 27 O    -2.41015   -0.02532   -0.76985
 28 O     2.41015   -0.02532   -0.76985
 29 O    -0.00000    0.00143   -0.14879
 30 O    -0.00000    0.00170    0.25709
 31 Sn   -0.00000    0.02247    0.86998
 32 Sn    0.00000   -0.02214    0.50165
 33 O    -0.95876    0.03138   -0.04636
 34 O     0.95876    0.03138   -0.04636
 35 O    -0.00000    0.00885   -0.46605
 36 O     0.00000   -0.00318    0.13107
 37 Sn   -0.00000    0.00186   -0.27220
 38 Sn   -0.00000    0.02118   -0.13554
 39 O     0.05428   -0.00379    0.05840
 40 O    -0.05428   -0.00379    0.05840
 41 O     0.00000   -0.02198    0.31229
 42 O     0.00000   -0.01593   -0.00570
 43 Sn   -0.00000    0.02438    0.19744
 44 Sn   -0.00000    0.23872   -2.17127
 45 O    -0.51776    0.57865    0.38772
 46 O     0.51776    0.57865    0.38772
 47 O     0.00000   -0.02171   -0.10580
 48 O     0.00000   -0.00166    1.36193
 49 Sn   -0.00000    0.00437   -2.26550
 50 Sn    0.00000   -0.01339    1.57132
 51 O    -2.40996    0.02554   -0.76950
 52 O     2.40996    0.02554   -0.76950
 53 O    -0.00000    0.01434   -0.08182
 54 O    -0.00000    0.01227    0.22962
 55 Sn    0.00000   -0.02152    0.87341
 56 Sn    0.00000   -0.10379    0.29904
 57 O    -0.96623   -0.03371   -0.03363
 58 O     0.96623   -0.03371   -0.03363
 59 O    -0.00000    0.01030   -0.48016
 60 O     0.00000   -0.00082    0.12946
 61 Sn   -0.00000    0.01679   -0.26491
 62 Sn    0.00000   -0.00999   -0.14459
 63 O     0.04346   -0.00492    0.05931
 64 O    -0.04346   -0.00492    0.05931
 65 O     0.00000   -0.04904    0.27634
 66 O     0.00000   -0.07634   -0.00955
 67 Sn    0.00000   -0.02004    0.25577
 68 Sn   -0.00000    0.49116   -0.33585
 69 O    -0.52630   -0.62985    0.48144
 70 O     0.52630   -0.62985    0.48144
 71 O     0.00000   -0.12393   -0.18767
 72 N     0.00000   -0.52927   -0.24645
 73 N     0.00000   -0.32801    0.62781
 74 O    -0.00000    0.25990   -0.02631
 75 O    -0.00000    0.12505    0.08908

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                  O               
          O      N  Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
        O Sn        O             
            O   OSn   O           
        Sn        O               
          O    Sn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.444728   24.984020    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.890137   26.729322    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.736360   27.516113    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.629949   24.836174    ( 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  21:48:12  -2.32   +inf  -458.621275    4      1      
iter:   2  21:50:06  -3.15  -3.07  -458.559062    4      1      
iter:   3  21:52:01  -3.71  -3.10  -458.575824    3      1      
iter:   4  21:53:56  -3.75  -3.54  -458.559595    3      1      
iter:   5  21:55:51  -3.75  -3.58  -458.565403    3      1      
iter:   6  21:57:45  -4.52  -3.83  -458.563880    2      1      
iter:   7  21:59:39  -4.49  -4.05  -458.561943    2      1      
iter:   8  22:01:34  -4.90  -4.01  -458.563469    2      1      
iter:   9  22:03:29  -5.29  -4.34  -458.563727    2      1      
iter:  10  22:05:23  -5.76  -4.44  -458.564323    2      1      
iter:  11  22:07:18  -6.12  -4.50  -458.564308    2      1      
iter:  12  22:09:13  -6.43  -4.66  -458.564113    2      1      
iter:  13  22:11:07  -6.85  -4.81  -458.563816    2      1      
iter:  14  22:13:02  -6.76  -4.96  -458.563979    2      1      
iter:  15  22:14:57  -6.88  -5.07  -458.563812    2      1      
iter:  16  22:16:51  -7.48  -5.18  -458.563980    2      1      

Converged after 16 iterations.

Dipole moment: (-61.868152, -42.651716, 0.454054) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.524283
Potential:     -770.240498
External:        +0.000000
XC:            -521.548411
Entropy (-ST):   -0.297181
Local:          +19.849236
--------------------------
Free energy:   -458.712570
Extrapolated:  -458.563980

Fermi level: -6.11813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.41477    0.21134
  0   322     -6.35876    0.20385
  0   323     -6.05821    0.07879
  0   324     -5.95407    0.03609

  1   321     -6.41571    0.42288
  1   322     -6.35960    0.40797
  1   323     -5.95389    0.07206
  1   324     -5.70334    0.00691



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.35996
  1 Sn   -0.00000    0.00142   -2.30704
  2 Sn   -0.00000    0.01378    1.57693
  3 O    -2.38752   -0.00031   -0.75053
  4 O     2.38752   -0.00031   -0.75053
  5 O     0.00000   -0.01511   -0.08853
  6 O     0.00000   -0.01462    0.22649
  7 Sn    0.00000   -0.00269    0.84376
  8 Sn   -0.00000    0.13552    0.35082
  9 O    -0.92055    0.01585    0.00723
 10 O     0.92055    0.01585    0.00723
 11 O    -0.00000    0.01954   -0.47111
 12 O    -0.00000    0.00449    0.14025
 13 Sn   -0.00000    0.00159   -0.21600
 14 Sn    0.00000   -0.00113   -0.12105
 15 O     0.04301    0.00579    0.04319
 16 O    -0.04301    0.00579    0.04319
 17 O    -0.00000    0.06239    0.25626
 18 O    -0.00000    0.08494    0.00149
 19 Sn   -0.00000    0.00879    0.36342
 20 Sn    0.00000   -0.39275   -0.67246
 21 O    -0.17432    0.07554    0.12162
 22 O     0.17432    0.07554    0.12162
 23 O    -0.00000    0.14949   -0.12788
 24 O    -0.00000    0.00005    1.31697
 25 Sn    0.00000   -0.00579   -2.26034
 26 Sn    0.00000   -0.00054    1.55203
 27 O    -2.40975   -0.02532   -0.77054
 28 O     2.40975   -0.02532   -0.77054
 29 O    -0.00000    0.00145   -0.15190
 30 O    -0.00000    0.00172    0.25344
 31 Sn   -0.00000    0.02245    0.87499
 32 Sn    0.00000   -0.02224    0.50798
 33 O    -0.95873    0.03145   -0.04816
 34 O     0.95873    0.03145   -0.04816
 35 O    -0.00000    0.00899   -0.47014
 36 O     0.00000   -0.00300    0.12645
 37 Sn   -0.00000    0.00065   -0.26336
 38 Sn   -0.00000    0.02029   -0.12906
 39 O     0.05352   -0.00357    0.05587
 40 O    -0.05352   -0.00357    0.05587
 41 O     0.00000   -0.02016    0.30241
 42 O     0.00000   -0.01344   -0.00683
 43 Sn   -0.00000    0.02381    0.18514
 44 Sn   -0.00000    0.22255   -2.18454
 45 O    -0.49979    0.56130    0.36821
 46 O     0.49979    0.56130    0.36821
 47 O     0.00000   -0.01909   -0.10240
 48 O     0.00000   -0.00167    1.36083
 49 Sn   -0.00000    0.00438   -2.26200
 50 Sn    0.00000   -0.01339    1.57540
 51 O    -2.40955    0.02554   -0.77020
 52 O     2.40955    0.02554   -0.77020
 53 O    -0.00000    0.01433   -0.08492
 54 O    -0.00000    0.01226    0.22599
 55 Sn    0.00000   -0.02157    0.87830
 56 Sn    0.00000   -0.10373    0.30522
 57 O    -0.96627   -0.03369   -0.03537
 58 O     0.96627   -0.03369   -0.03537
 59 O    -0.00000    0.01024   -0.48420
 60 O     0.00000   -0.00090    0.12535
 61 Sn   -0.00000    0.01609   -0.25831
 62 Sn    0.00000   -0.00963   -0.13942
 63 O     0.04278   -0.00442    0.05736
 64 O    -0.04278   -0.00442    0.05736
 65 O     0.00000   -0.04834    0.27200
 66 O     0.00000   -0.07534   -0.00831
 67 Sn    0.00000   -0.02409    0.24800
 68 Sn   -0.00000    0.48509   -0.33408
 69 O    -0.52507   -0.62344    0.48170
 70 O     0.52507   -0.62344    0.48170
 71 O     0.00000   -0.12236   -0.18177
 72 N     0.00000   -0.45590   -0.27760
 73 N     0.00000   -0.46979    0.66001
 74 O    -0.00000    0.32794   -0.06791
 75 O    -0.00000    0.19223    0.19573

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                  O               
          O      N  Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
        O Sn        O             
            O   OSn   O           
        Sn        O               
          O    Sn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.424320   24.960458    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.895704   26.725682    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.747447   27.504039    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.604381   24.805413    ( 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  22:21:35  -2.22   +inf  -458.696469    4      1      
iter:   2  22:23:28  -3.01  -2.83  -458.570771    4      1      
iter:   3  22:25:22  -3.67  -2.92  -458.594043    3      1      
iter:   4  22:27:16  -3.89  -3.34  -458.569661    3      1      
iter:   5  22:29:11  -3.76  -3.56  -458.565488    3      1      
iter:   6  22:31:05  -4.22  -3.78  -458.568950    3      1      
iter:   7  22:32:59  -4.39  -3.83  -458.564362    3      1      
iter:   8  22:34:55  -4.69  -3.95  -458.565735    2      1      
iter:   9  22:36:49  -4.99  -4.19  -458.565045    2      1      
iter:  10  22:38:43  -5.23  -4.27  -458.565683    2      1      
iter:  11  22:40:37  -5.76  -4.45  -458.565624    2      1      
iter:  12  22:42:32  -6.14  -4.53  -458.565535    2      1      
iter:  13  22:44:27  -6.40  -4.70  -458.565435    2      1      
iter:  14  22:46:21  -6.63  -4.82  -458.565442    2      1      
iter:  15  22:48:15  -6.94  -4.92  -458.565314    2      1      
iter:  16  22:50:10  -7.63  -5.07  -458.565435    2      1      

Converged after 16 iterations.

Dipole moment: (-61.867491, -42.652120, 0.471096) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.392243
Potential:     -770.922808
External:        +0.000000
XC:            -521.740229
Entropy (-ST):   -0.293665
Local:          +19.852191
--------------------------
Free energy:   -458.712267
Extrapolated:  -458.565435

Fermi level: -6.10421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.40074    0.21133
  0   322     -6.35283    0.20515
  0   323     -6.04338    0.07832
  0   324     -5.93649    0.03499

  1   321     -6.40169    0.42285
  1   322     -6.35359    0.41054
  1   323     -5.93628    0.06986
  1   324     -5.68895    0.00688



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.35897
  1 Sn   -0.00000    0.00143   -2.30566
  2 Sn   -0.00000    0.01377    1.57815
  3 O    -2.38796   -0.00032   -0.75114
  4 O     2.38796   -0.00032   -0.75114
  5 O     0.00000   -0.01511   -0.08980
  6 O     0.00000   -0.01463    0.22474
  7 Sn    0.00000   -0.00263    0.84576
  8 Sn   -0.00000    0.13556    0.35372
  9 O    -0.92053    0.01578    0.00633
 10 O     0.92053    0.01578    0.00633
 11 O    -0.00000    0.01952   -0.47298
 12 O    -0.00000    0.00451    0.13773
 13 Sn   -0.00000    0.00296   -0.21270
 14 Sn    0.00000   -0.00104   -0.11683
 15 O     0.04262    0.00536    0.04231
 16 O    -0.04262    0.00536    0.04231
 17 O    -0.00000    0.06042    0.25143
 18 O    -0.00000    0.08171    0.00221
 19 Sn   -0.00000    0.00974    0.35555
 20 Sn    0.00000   -0.37802   -0.66857
 21 O    -0.17318    0.07420    0.12256
 22 O     0.17318    0.07420    0.12256
 23 O    -0.00000    0.14954   -0.12005
 24 O    -0.00000    0.00005    1.31599
 25 Sn    0.00000   -0.00579   -2.25896
 26 Sn    0.00000   -0.00055    1.55325
 27 O    -2.41019   -0.02532   -0.77115
 28 O     2.41019   -0.02532   -0.77115
 29 O    -0.00000    0.00146   -0.15317
 30 O    -0.00000    0.00174    0.25172
 31 Sn   -0.00000    0.02241    0.87700
 32 Sn    0.00000   -0.02232    0.51058
 33 O    -0.95869    0.03151   -0.04905
 34 O     0.95869    0.03151   -0.04905
 35 O    -0.00000    0.00908   -0.47194
 36 O     0.00000   -0.00289    0.12450
 37 Sn    0.00000   -0.00047   -0.25877
 38 Sn   -0.00000    0.01966   -0.12656
 39 O     0.05293   -0.00322    0.05480
 40 O    -0.05293   -0.00322    0.05480
 41 O     0.00000   -0.01909    0.29698
 42 O     0.00000   -0.01151   -0.00526
 43 Sn   -0.00000    0.01995    0.17103
 44 Sn   -0.00000    0.22520   -2.25546
 45 O    -0.48181    0.54871    0.35025
 46 O     0.48181    0.54871    0.35025
 47 O     0.00000   -0.01917   -0.09418
 48 O     0.00000   -0.00166    1.35985
 49 Sn   -0.00000    0.00438   -2.26062
 50 Sn    0.00000   -0.01339    1.57660
 51 O    -2.40999    0.02555   -0.77080
 52 O     2.40999    0.02555   -0.77080
 53 O    -0.00000    0.01432   -0.08618
 54 O    -0.00000    0.01224    0.22427
 55 Sn    0.00000   -0.02158    0.88023
 56 Sn    0.00000   -0.10368    0.30781
 57 O    -0.96628   -0.03368   -0.03621
 58 O     0.96628   -0.03368   -0.03621
 59 O    -0.00000    0.01016   -0.48599
 60 O     0.00000   -0.00104    0.12361
 61 Sn   -0.00000    0.01580   -0.25542
 62 Sn    0.00000   -0.00912   -0.13716
 63 O     0.04234   -0.00434    0.05666
 64 O    -0.04234   -0.00434    0.05666
 65 O     0.00000   -0.04811    0.27072
 66 O     0.00000   -0.07484   -0.00736
 67 Sn    0.00000   -0.02225    0.23976
 68 Sn   -0.00000    0.48274   -0.33708
 69 O    -0.52334   -0.61890    0.48333
 70 O     0.52334   -0.61890    0.48333
 71 O     0.00000   -0.12208   -0.17712
 72 N     0.00000   -0.73219   -0.02628
 73 N     0.00000   -0.59178    0.61263
 74 O    -0.00000    0.48522   -0.08052
 75 O    -0.00000    0.50491    0.14441

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                  O               
          O      N  Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
        O Sn        O             
            O   OSn   O           
        Sn        O               
          O    Sn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.400444   24.936169    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.899589   26.723753    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.766014   27.483189    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.580685   24.773187    ( 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  22:59:12  -2.12   +inf  -458.634540    4      1      
iter:   2  23:01:06  -2.97  -3.05  -458.570943    4      1      
iter:   3  23:03:01  -3.53  -3.11  -458.587165    3      1      
iter:   4  23:04:54  -3.59  -3.48  -458.569055    3      1      
iter:   5  23:06:49  -3.56  -3.53  -458.576495    3      1      
iter:   6  23:08:43  -4.33  -3.73  -458.574706    3      1      
iter:   7  23:10:38  -4.34  -3.95  -458.571348    3      1      
iter:   8  23:12:34  -4.78  -3.96  -458.572947    2      1      
iter:   9  23:14:29  -5.14  -4.23  -458.573103    2      1      
iter:  10  23:16:23  -5.64  -4.33  -458.573678    2      1      
iter:  11  23:18:19  -5.96  -4.44  -458.573871    2      1      
iter:  12  23:20:15  -6.30  -4.54  -458.573709    2      1      
iter:  13  23:22:09  -6.59  -4.69  -458.573109    2      1      
iter:  14  23:24:05  -6.41  -4.82  -458.573458    2      1      
iter:  15  23:26:00  -7.03  -5.01  -458.573334    2      1      
iter:  16  23:27:53  -7.44  -5.07  -458.573496    2      1      

Converged after 16 iterations.

Dipole moment: (-61.866647, -42.653278, 0.483155) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.686016
Potential:     -771.153184
External:        +0.000000
XC:            -521.812610
Entropy (-ST):   -0.290287
Local:          +19.851426
--------------------------
Free energy:   -458.718640
Extrapolated:  -458.573496

Fermi level: -6.09461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.39091    0.21131
  0   322     -6.35400    0.20677
  0   323     -6.03191    0.07738
  0   324     -5.92308    0.03389

  1   321     -6.39188    0.42281
  1   322     -6.35478    0.41376
  1   323     -5.92285    0.06764
  1   324     -5.67813    0.00680



Forces in eV/Ang:
  0 O    -0.00000    0.00156    1.35823
  1 Sn   -0.00000    0.00144   -2.30308
  2 Sn   -0.00000    0.01378    1.58164
  3 O    -2.38761   -0.00032   -0.75198
  4 O     2.38761   -0.00032   -0.75198
  5 O     0.00000   -0.01511   -0.09232
  6 O     0.00000   -0.01464    0.22215
  7 Sn    0.00000   -0.00256    0.84922
  8 Sn   -0.00000    0.13562    0.35831
  9 O    -0.92058    0.01569    0.00515
 10 O     0.92058    0.01569    0.00515
 11 O    -0.00000    0.01945   -0.47578
 12 O    -0.00000    0.00443    0.13409
 13 Sn   -0.00000    0.00491   -0.20800
 14 Sn    0.00000   -0.00061   -0.11081
 15 O     0.04204    0.00463    0.04093
 16 O    -0.04204    0.00463    0.04093
 17 O    -0.00000    0.05759    0.24450
 18 O    -0.00000    0.07733    0.00258
 19 Sn   -0.00000    0.01163    0.34614
 20 Sn    0.00000   -0.35604   -0.65814
 21 O    -0.17213    0.07195    0.12358
 22 O     0.17213    0.07195    0.12358
 23 O    -0.00000    0.14741   -0.11216
 24 O    -0.00000    0.00005    1.31525
 25 Sn    0.00000   -0.00580   -2.25638
 26 Sn    0.00000   -0.00055    1.55673
 27 O    -2.40984   -0.02532   -0.77200
 28 O     2.40984   -0.02532   -0.77200
 29 O    -0.00000    0.00148   -0.15568
 30 O    -0.00000    0.00176    0.24915
 31 Sn   -0.00000    0.02237    0.88053
 32 Sn    0.00000   -0.02244    0.51482
 33 O    -0.95871    0.03158   -0.05025
 34 O     0.95871    0.03158   -0.05025
 35 O    -0.00000    0.00923   -0.47468
 36 O     0.00000   -0.00271    0.12147
 37 Sn    0.00000   -0.00191   -0.25213
 38 Sn   -0.00000    0.01880   -0.12193
 39 O     0.05224   -0.00289    0.05299
 40 O    -0.05224   -0.00289    0.05299
 41 O     0.00000   -0.01726    0.28948
 42 O     0.00000   -0.00856   -0.00466
 43 Sn   -0.00000    0.01835    0.15552
 44 Sn   -0.00000    0.21984   -2.31358
 45 O    -0.45884    0.53589    0.32398
 46 O     0.45884    0.53589    0.32398
 47 O     0.00000   -0.01697   -0.08954
 48 O     0.00000   -0.00165    1.35912
 49 Sn   -0.00000    0.00438   -2.25806
 50 Sn    0.00000   -0.01339    1.58008
 51 O    -2.40964    0.02555   -0.77164
 52 O     2.40964    0.02555   -0.77164
 53 O    -0.00000    0.01430   -0.08870
 54 O    -0.00000    0.01223    0.22172
 55 Sn    0.00000   -0.02161    0.88363
 56 Sn    0.00000   -0.10361    0.31195
 57 O    -0.96637   -0.03365   -0.03735
 58 O     0.96637   -0.03365   -0.03735
 59 O    -0.00000    0.01007   -0.48871
 60 O     0.00000   -0.00114    0.12104
 61 Sn   -0.00000    0.01518   -0.25105
 62 Sn    0.00000   -0.00873   -0.13371
 63 O     0.04176   -0.00396    0.05547
 64 O    -0.04176   -0.00396    0.05547
 65 O     0.00000   -0.04782    0.26855
 66 O     0.00000   -0.07440   -0.00561
 67 Sn    0.00000   -0.02428    0.23213
 68 Sn   -0.00000    0.47895   -0.33758
 69 O    -0.52393   -0.61623    0.48526
 70 O     0.52393   -0.61623    0.48526
 71 O     0.00000   -0.12134   -0.17226
 72 N     0.00000   -0.74994    0.07256
 73 N     0.00000   -0.60361    0.50437
 74 O    -0.00000    0.47578   -0.11619
 75 O    -0.00000    0.51443    0.29358

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                  O               
          O      N  Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Sn                
       Sn   O O   OSn   O         
          Sn        O             
            O   OSn   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    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.382742   24.912834    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.900964   26.723079    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.791444   27.452314    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.566178   24.755585    ( 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  23:38:52  -2.19   +inf  -458.598436    3      1      
iter:   2  23:40:46  -3.04  -3.43  -458.586564    3      1      
iter:   3  23:42:41  -3.51  -3.49  -458.593343    3      1      
iter:   4  23:44:35  -3.49  -3.63  -458.588609    3      1      
iter:   5  23:46:29  -4.08  -3.85  -458.589418    2      1      
iter:   6  23:48:23  -4.26  -3.91  -458.588415    3      1      
iter:   7  23:50:17  -4.34  -4.05  -458.587957    2      1      
iter:   8  23:52:13  -4.79  -4.30  -458.588098    2      1      
iter:   9  23:54:09  -5.33  -4.46  -458.588067    2      1      
iter:  10  23:56:06  -5.74  -4.51  -458.587881    2      1      
iter:  11  23:58:00  -6.11  -4.70  -458.588110    2      1      
iter:  12  23:59:55  -6.36  -4.82  -458.587796    2      1      
iter:  13  00:01:51  -6.99  -4.90  -458.587966    2      1      
iter:  14  00:03:48  -7.10  -5.00  -458.587790    2      1      
iter:  15  00:05:44  -7.21  -5.07  -458.587851    2      1      
iter:  16  00:07:39  -7.50  -5.30  -458.587897    2      1      

Converged after 16 iterations.

Dipole moment: (-61.866215, -42.657229, 0.495175) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.593124
Potential:     -771.087461
External:        +0.000000
XC:            -521.804186
Entropy (-ST):   -0.283800
Local:          +19.852526
--------------------------
Free energy:   -458.729797
Extrapolated:  -458.587897

Fermi level: -6.08476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.38093    0.21129
  0   322     -6.35853    0.20871
  0   323     -6.02139    0.07704
  0   324     -5.90723    0.03220

  1   321     -6.38191    0.42278
  1   322     -6.35933    0.41763
  1   323     -5.90698    0.06425
  1   324     -5.66791    0.00677



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.35769
  1 Sn   -0.00000    0.00144   -2.30164
  2 Sn   -0.00000    0.01378    1.58322
  3 O    -2.38748   -0.00032   -0.75212
  4 O     2.38748   -0.00032   -0.75212
  5 O     0.00000   -0.01512   -0.09322
  6 O     0.00000   -0.01464    0.22114
  7 Sn    0.00000   -0.00252    0.85085
  8 Sn   -0.00000    0.13565    0.36040
  9 O    -0.92060    0.01565    0.00474
 10 O     0.92060    0.01565    0.00474
 11 O    -0.00000    0.01940   -0.47700
 12 O    -0.00000    0.00436    0.13261
 13 Sn   -0.00000    0.00595   -0.20609
 14 Sn    0.00000   -0.00031   -0.10798
 15 O     0.04178    0.00430    0.04040
 16 O    -0.04178    0.00430    0.04040
 17 O    -0.00000    0.05622    0.24132
 18 O    -0.00000    0.07513    0.00307
 19 Sn   -0.00000    0.01165    0.34094
 20 Sn    0.00000   -0.34310   -0.65222
 21 O    -0.17190    0.07080    0.12461
 22 O     0.17190    0.07080    0.12461
 23 O    -0.00000    0.14659   -0.10647
 24 O    -0.00000    0.00005    1.31470
 25 Sn    0.00000   -0.00580   -2.25494
 26 Sn    0.00000   -0.00055    1.55828
 27 O    -2.40971   -0.02531   -0.77214
 28 O     2.40971   -0.02531   -0.77214
 29 O    -0.00000    0.00149   -0.15657
 30 O    -0.00000    0.00177    0.24812
 31 Sn   -0.00000    0.02233    0.88220
 32 Sn    0.00000   -0.02248    0.51675
 33 O    -0.95871    0.03161   -0.05067
 34 O     0.95871    0.03161   -0.05067
 35 O    -0.00000    0.00930   -0.47583
 36 O     0.00000   -0.00263    0.12026
 37 Sn    0.00000   -0.00255   -0.24937
 38 Sn   -0.00000    0.01842   -0.12004
 39 O     0.05195   -0.00287    0.05217
 40 O    -0.05195   -0.00287    0.05217
 41 O     0.00000   -0.01632    0.28585
 42 O     0.00000   -0.00674   -0.00509
 43 Sn   -0.00000    0.01643    0.14444
 44 Sn   -0.00000    0.22217   -2.35331
 45 O    -0.44090    0.53057    0.30171
 46 O     0.44090    0.53057    0.30171
 47 O     0.00000   -0.01617   -0.08641
 48 O     0.00000   -0.00167    1.35858
 49 Sn   -0.00000    0.00437   -2.25662
 50 Sn    0.00000   -0.01339    1.58165
 51 O    -2.40951    0.02554   -0.77178
 52 O     2.40951    0.02554   -0.77178
 53 O    -0.00000    0.01430   -0.08958
 54 O    -0.00000    0.01222    0.22071
 55 Sn    0.00000   -0.02161    0.88531
 56 Sn    0.00000   -0.10360    0.31378
 57 O    -0.96641   -0.03364   -0.03772
 58 O     0.96641   -0.03364   -0.03772
 59 O    -0.00000    0.01004   -0.48988
 60 O     0.00000   -0.00114    0.12007
 61 Sn   -0.00000    0.01470   -0.24925
 62 Sn    0.00000   -0.00866   -0.13220
 63 O     0.04160   -0.00365    0.05500
 64 O    -0.04160   -0.00365    0.05500
 65 O     0.00000   -0.04771    0.26814
 66 O     0.00000   -0.07436   -0.00444
 67 Sn    0.00000   -0.02322    0.22678
 68 Sn   -0.00000    0.47800   -0.34009
 69 O    -0.52370   -0.61432    0.48512
 70 O     0.52370   -0.61432    0.48512
 71 O     0.00000   -0.12062   -0.16959
 72 N     0.00000   -0.67026    0.13472
 73 N     0.00000   -0.50335    0.37571
 74 O    -0.00000    0.43114   -0.05045
 75 O    -0.00000    0.39040    0.33777

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.376712   24.893301    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.901252   26.719582    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.815328   27.420227    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.564495   24.751773    ( 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  00:14:23  -2.32   +inf  -458.581879    3      1      
iter:   2  00:16:17  -3.05  -3.27  -458.621162    3      1      
iter:   3  00:18:12  -3.49  -3.30  -458.600757    3      1      
iter:   4  00:20:07  -3.73  -3.72  -458.598983    2      1      
iter:   5  00:22:01  -3.92  -3.84  -458.605638    3      1      
iter:   6  00:23:55  -4.30  -3.71  -458.602027    3      1      
iter:   7  00:25:49  -4.82  -3.90  -458.603958    3      1      
iter:   8  00:27:45  -4.93  -3.89  -458.599955    3      1      
iter:   9  00:29:41  -5.40  -4.39  -458.599795    2      1      
iter:  10  00:31:36  -5.64  -4.57  -458.599510    2      1      
iter:  11  00:33:29  -6.13  -4.72  -458.599327    2      1      
iter:  12  00:35:24  -6.65  -4.83  -458.599258    2      1      
iter:  13  00:37:19  -6.86  -4.99  -458.599332    2      1      
iter:  14  00:39:15  -7.01  -5.09  -458.599346    2      1      
iter:  15  00:41:08  -7.69  -5.32  -458.599437    2      1      

Converged after 15 iterations.

Dipole moment: (-61.866302, -42.660818, 0.497782) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.163393
Potential:     -770.756114
External:        +0.000000
XC:            -521.719897
Entropy (-ST):   -0.276924
Local:          +19.851643
--------------------------
Free energy:   -458.737899
Extrapolated:  -458.599437

Fermi level: -6.08248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.37874    0.21130
  0   322     -6.36942    0.21029
  0   323     -6.01933    0.07715
  0   324     -5.89908    0.03061

  1   321     -6.37971    0.42280
  1   322     -6.37022    0.42076
  1   323     -5.89882    0.06109
  1   324     -5.66582    0.00679



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.35780
  1 Sn   -0.00000    0.00144   -2.30174
  2 Sn   -0.00000    0.01378    1.58339
  3 O    -2.38751   -0.00032   -0.75184
  4 O     2.38751   -0.00032   -0.75184
  5 O     0.00000   -0.01512   -0.09284
  6 O     0.00000   -0.01464    0.22155
  7 Sn    0.00000   -0.00252    0.85064
  8 Sn   -0.00000    0.13564    0.35996
  9 O    -0.92055    0.01564    0.00504
 10 O     0.92055    0.01564    0.00504
 11 O    -0.00000    0.01940   -0.47670
 12 O    -0.00000    0.00435    0.13294
 13 Sn   -0.00000    0.00584   -0.20655
 14 Sn    0.00000   -0.00025   -0.10809
 15 O     0.04190    0.00440    0.04053
 16 O    -0.04190    0.00440    0.04053
 17 O    -0.00000    0.05651    0.24177
 18 O    -0.00000    0.07487    0.00381
 19 Sn   -0.00000    0.01122    0.34089
 20 Sn    0.00000   -0.33965   -0.64941
 21 O    -0.17298    0.07174    0.12582
 22 O     0.17298    0.07174    0.12582
 23 O    -0.00000    0.14762   -0.10484
 24 O    -0.00000    0.00004    1.31482
 25 Sn    0.00000   -0.00578   -2.25506
 26 Sn    0.00000   -0.00055    1.55846
 27 O    -2.40974   -0.02531   -0.77185
 28 O     2.40974   -0.02531   -0.77185
 29 O    -0.00000    0.00149   -0.15620
 30 O    -0.00000    0.00177    0.24854
 31 Sn   -0.00000    0.02232    0.88198
 32 Sn    0.00000   -0.02248    0.51634
 33 O    -0.95866    0.03160   -0.05038
 34 O     0.95866    0.03160   -0.05038
 35 O    -0.00000    0.00929   -0.47555
 36 O     0.00000   -0.00265    0.12054
 37 Sn    0.00000   -0.00260   -0.24958
 38 Sn   -0.00000    0.01845   -0.11998
 39 O     0.05204   -0.00287    0.05235
 40 O    -0.05204   -0.00287    0.05235
 41 O     0.00000   -0.01653    0.28585
 42 O     0.00000   -0.00630   -0.00470
 43 Sn   -0.00000    0.01660    0.14114
 44 Sn   -0.00000    0.23392   -2.36762
 45 O    -0.43350    0.53423    0.29008
 46 O     0.43350    0.53423    0.29008
 47 O     0.00000   -0.01687   -0.08646
 48 O     0.00000   -0.00168    1.35868
 49 Sn   -0.00000    0.00435   -2.25675
 50 Sn    0.00000   -0.01339    1.58182
 51 O    -2.40954    0.02554   -0.77150
 52 O     2.40954    0.02554   -0.77150
 53 O    -0.00000    0.01430   -0.08921
 54 O    -0.00000    0.01222    0.22112
 55 Sn    0.00000   -0.02160    0.88507
 56 Sn    0.00000   -0.10359    0.31339
 57 O    -0.96636   -0.03363   -0.03744
 58 O     0.96636   -0.03363   -0.03744
 59 O    -0.00000    0.01005   -0.48958
 60 O     0.00000   -0.00113    0.12039
 61 Sn   -0.00000    0.01487   -0.24967
 62 Sn    0.00000   -0.00871   -0.13236
 63 O     0.04174   -0.00373    0.05507
 64 O    -0.04174   -0.00373    0.05507
 65 O     0.00000   -0.04760    0.26846
 66 O     0.00000   -0.07429   -0.00488
 67 Sn    0.00000   -0.02284    0.22657
 68 Sn   -0.00000    0.47703   -0.34026
 69 O    -0.52423   -0.61521    0.48459
 70 O     0.52423   -0.61521    0.48459
 71 O     0.00000   -0.12034   -0.16943
 72 N     0.00000   -0.51797    0.22425
 73 N     0.00000   -0.26702    0.31169
 74 O    -0.00000    0.31727   -0.06851
 75 O    -0.00000    0.21192    0.33331

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.377294   24.882262    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.900558   26.718283    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.839033   27.388008    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.571496   24.763051    ( 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  00:49:53  -2.26   +inf  -458.596056    3      1      
iter:   2  00:51:46  -2.90  -2.83  -458.711255    4      1      
iter:   3  00:53:40  -3.38  -2.88  -458.630989    3      1      
iter:   4  00:55:35  -3.68  -3.29  -458.619700    3      1      
iter:   5  00:57:28  -3.92  -3.46  -458.616334    2      1      
iter:   6  00:59:23  -4.07  -3.64  -458.614424    2      1      
iter:   7  01:01:18  -4.49  -3.77  -458.610268    3      1      
iter:   8  01:03:14  -4.71  -4.00  -458.614375    3      1      
iter:   9  01:05:08  -5.04  -3.97  -458.611202    2      1      
iter:  10  01:07:02  -5.33  -4.26  -458.611242    2      1      
iter:  11  01:08:58  -5.64  -4.39  -458.610564    2      1      
iter:  12  01:10:52  -6.23  -4.62  -458.610625    2      1      
iter:  13  01:12:48  -6.37  -4.68  -458.610968    2      1      
iter:  14  01:14:44  -6.74  -4.92  -458.611002    2      1      
iter:  15  01:16:38  -7.10  -5.00  -458.610865    2      1      
iter:  16  01:18:33  -7.66  -5.19  -458.610906    2      1      

Converged after 16 iterations.

Dipole moment: (-61.866722, -42.664694, 0.493946) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.383877
Potential:     -770.149843
External:        +0.000000
XC:            -521.559155
Entropy (-ST):   -0.270064
Local:          +19.849246
--------------------------
Free energy:   -458.745938
Extrapolated:  -458.610906

Fermi level: -6.08538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.38220    0.21136
  0   322     -6.38172    0.21131
  0   323     -6.02312    0.07760
  0   324     -5.89633    0.02915

  1   321     -6.38506    0.42330
  1   322     -6.38268    0.42282
  1   323     -5.89609    0.05818
  1   324     -5.66934    0.00683



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35793
  1 Sn   -0.00000    0.00144   -2.30222
  2 Sn   -0.00000    0.01378    1.58221
  3 O    -2.38810   -0.00032   -0.75119
  4 O     2.38810   -0.00032   -0.75119
  5 O     0.00000   -0.01512   -0.09119
  6 O     0.00000   -0.01464    0.22313
  7 Sn    0.00000   -0.00256    0.84910
  8 Sn   -0.00000    0.13563    0.35781
  9 O    -0.92046    0.01569    0.00582
 10 O     0.92046    0.01569    0.00582
 11 O    -0.00000    0.01941   -0.47523
 12 O    -0.00000    0.00433    0.13475
 13 Sn   -0.00000    0.00501   -0.20907
 14 Sn    0.00000   -0.00025   -0.11081
 15 O     0.04223    0.00476    0.04104
 16 O    -0.04223    0.00476    0.04104
 17 O    -0.00000    0.05787    0.24509
 18 O    -0.00000    0.07649    0.00392
 19 Sn   -0.00000    0.00914    0.34481
 20 Sn    0.00000   -0.34532   -0.65304
 21 O    -0.17446    0.07314    0.12614
 22 O     0.17446    0.07314    0.12614
 23 O    -0.00000    0.14913   -0.10696
 24 O    -0.00000    0.00004    1.31496
 25 Sn    0.00000   -0.00578   -2.25554
 26 Sn    0.00000   -0.00055    1.55729
 27 O    -2.41033   -0.02531   -0.77120
 28 O     2.41033   -0.02531   -0.77120
 29 O    -0.00000    0.00148   -0.15456
 30 O    -0.00000    0.00176    0.25010
 31 Sn   -0.00000    0.02232    0.88047
 32 Sn    0.00000   -0.02243    0.51433
 33 O    -0.95857    0.03155   -0.04959
 34 O     0.95857    0.03155   -0.04959
 35 O    -0.00000    0.00923   -0.47407
 36 O     0.00000   -0.00273    0.12192
 37 Sn    0.00000   -0.00197   -0.25281
 38 Sn   -0.00000    0.01891   -0.12172
 39 O     0.05243   -0.00313    0.05300
 40 O    -0.05243   -0.00313    0.05300
 41 O     0.00000   -0.01734    0.28903
 42 O     0.00000   -0.00701   -0.00532
 43 Sn   -0.00000    0.01832    0.14336
 44 Sn   -0.00000    0.24429   -2.34317
 45 O    -0.43395    0.54466    0.28616
 46 O     0.43395    0.54466    0.28616
 47 O     0.00000   -0.01773   -0.09001
 48 O     0.00000   -0.00170    1.35882
 49 Sn   -0.00000    0.00436   -2.25722
 50 Sn    0.00000   -0.01339    1.58065
 51 O    -2.41013    0.02554   -0.77084
 52 O     2.41013    0.02554   -0.77084
 53 O    -0.00000    0.01431   -0.08756
 54 O    -0.00000    0.01223    0.22269
 55 Sn    0.00000   -0.02157    0.88361
 56 Sn    0.00000   -0.10363    0.31142
 57 O    -0.96624   -0.03363   -0.03668
 58 O     0.96624   -0.03363   -0.03668
 59 O    -0.00000    0.01011   -0.48813
 60 O     0.00000   -0.00104    0.12171
 61 Sn   -0.00000    0.01508   -0.25170
 62 Sn    0.00000   -0.00912   -0.13389
 63 O     0.04213   -0.00383    0.05550
 64 O    -0.04213   -0.00383    0.05550
 65 O     0.00000   -0.04764    0.26973
 66 O     0.00000   -0.07450   -0.00582
 67 Sn    0.00000   -0.02178    0.23012
 68 Sn   -0.00000    0.47784   -0.34044
 69 O    -0.52493   -0.61776    0.48266
 70 O     0.52493   -0.61776    0.48266
 71 O     0.00000   -0.12032   -0.17203
 72 N     0.00000   -0.25759    0.20416
 73 N    -0.00000    0.02236    0.26076
 74 O    -0.00000    0.11912   -0.04965
 75 O     0.00000   -0.16888    0.31753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.366947   24.871602    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.901714   26.716041    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.862185   27.355389    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.565759   24.764651    ( 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  01:27:29  -2.31   +inf  -458.594702    3      1      
iter:   2  01:29:25  -3.01  -3.10  -458.654052    4      1      
iter:   3  01:31:18  -3.47  -3.15  -458.620914    3      1      
iter:   4  01:33:13  -3.75  -3.59  -458.615750    3      1      
iter:   5  01:35:07  -4.02  -3.80  -458.623180    3      1      
iter:   6  01:37:02  -4.21  -3.70  -458.617577    3      1      
iter:   7  01:38:56  -4.66  -4.01  -458.618286    2      1      
iter:   8  01:40:51  -4.89  -4.03  -458.617351    3      1      
iter:   9  01:42:46  -5.33  -4.32  -458.617328    2      1      
iter:  10  01:44:40  -5.56  -4.46  -458.616970    2      1      
iter:  11  01:46:35  -5.93  -4.69  -458.616654    2      1      
iter:  12  01:48:30  -6.24  -4.83  -458.616464    2      1      
iter:  13  01:50:24  -6.52  -4.85  -458.616915    2      1      
iter:  14  01:52:18  -6.91  -5.09  -458.616799    2      1      
iter:  15  01:54:12  -7.17  -5.20  -458.616817    2      1      
iter:  16  01:56:08  -7.53  -5.28  -458.616737    2      1      

Converged after 16 iterations.

Dipole moment: (-61.866776, -42.665320, 0.487098) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.862541
Potential:     -769.731223
External:        +0.000000
XC:            -521.464163
Entropy (-ST):   -0.265151
Local:          +19.848683
--------------------------
Free energy:   -458.749313
Extrapolated:  -458.616737

Fermi level: -6.09130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.38793    0.21134
  0   322     -6.38745    0.21129
  0   323     -6.02870    0.07742
  0   324     -5.89794    0.02808

  1   321     -6.40330    0.42565
  1   322     -6.38842    0.42278
  1   323     -5.89771    0.05604
  1   324     -5.67493    0.00680



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35822
  1 Sn   -0.00000    0.00144   -2.30271
  2 Sn   -0.00000    0.01378    1.58200
  3 O    -2.38766   -0.00032   -0.75154
  4 O     2.38766   -0.00032   -0.75154
  5 O     0.00000   -0.01513   -0.09174
  6 O     0.00000   -0.01464    0.22280
  7 Sn    0.00000   -0.00256    0.84909
  8 Sn   -0.00000    0.13565    0.35781
  9 O    -0.92056    0.01567    0.00563
 10 O     0.92056    0.01567    0.00563
 11 O    -0.00000    0.01939   -0.47534
 12 O    -0.00000    0.00430    0.13469
 13 Sn   -0.00000    0.00527   -0.20910
 14 Sn    0.00000   -0.00012   -0.11080
 15 O     0.04214    0.00466    0.04118
 16 O    -0.04214    0.00466    0.04118
 17 O    -0.00000    0.05769    0.24481
 18 O    -0.00000    0.07586    0.00463
 19 Sn   -0.00000    0.00913    0.34420
 20 Sn    0.00000   -0.33972   -0.64741
 21 O    -0.17414    0.07287    0.12602
 22 O     0.17414    0.07287    0.12602
 23 O    -0.00000    0.14896   -0.10684
 24 O    -0.00000    0.00005    1.31524
 25 Sn    0.00000   -0.00578   -2.25603
 26 Sn    0.00000   -0.00055    1.55708
 27 O    -2.40989   -0.02531   -0.77155
 28 O     2.40989   -0.02531   -0.77155
 29 O    -0.00000    0.00148   -0.15509
 30 O    -0.00000    0.00177    0.24978
 31 Sn   -0.00000    0.02235    0.88046
 32 Sn    0.00000   -0.02246    0.51438
 33 O    -0.95865    0.03155   -0.04980
 34 O     0.95865    0.03155   -0.04980
 35 O    -0.00000    0.00925   -0.47422
 36 O     0.00000   -0.00273    0.12185
 37 Sn    0.00000   -0.00201   -0.25252
 38 Sn   -0.00000    0.01879   -0.12131
 39 O     0.05238   -0.00317    0.05300
 40 O    -0.05238   -0.00317    0.05300
 41 O     0.00000   -0.01696    0.28879
 42 O     0.00000   -0.00612   -0.00558
 43 Sn   -0.00000    0.02067    0.14319
 44 Sn   -0.00000    0.23970   -2.32110
 45 O    -0.42926    0.55096    0.27852
 46 O     0.42926    0.55096    0.27852
 47 O     0.00000   -0.01753   -0.09145
 48 O     0.00000   -0.00169    1.35911
 49 Sn   -0.00000    0.00435   -2.25772
 50 Sn    0.00000   -0.01339    1.58044
 51 O    -2.40969    0.02554   -0.77119
 52 O     2.40969    0.02554   -0.77119
 53 O    -0.00000    0.01431   -0.08811
 54 O    -0.00000    0.01223    0.22237
 55 Sn    0.00000   -0.02160    0.88357
 56 Sn    0.00000   -0.10362    0.31138
 57 O    -0.96634   -0.03361   -0.03688
 58 O     0.96634   -0.03361   -0.03688
 59 O    -0.00000    0.01011   -0.48825
 60 O     0.00000   -0.00101    0.12183
 61 Sn   -0.00000    0.01487   -0.25193
 62 Sn    0.00000   -0.00914   -0.13411
 63 O     0.04213   -0.00367    0.05559
 64 O    -0.04213   -0.00367    0.05559
 65 O     0.00000   -0.04778    0.27035
 66 O     0.00000   -0.07477   -0.00523
 67 Sn    0.00000   -0.02399    0.23207
 68 Sn   -0.00000    0.47845   -0.33984
 69 O    -0.52775   -0.62205    0.48462
 70 O     0.52775   -0.62205    0.48462
 71 O     0.00000   -0.12017   -0.17283
 72 N     0.00000   -0.11396    0.25121
 73 N    -0.00000    0.22685    0.22015
 74 O    -0.00000    0.03161    0.03022
 75 O     0.00000   -0.42054    0.30906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.350609   24.866955    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.904280   26.715553    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.886069   27.323302    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.552568   24.768489    ( 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  02:02:51  -2.26   +inf  -458.608096    3      1      
iter:   2  02:04:44  -3.02  -3.29  -458.643271    3      1      
iter:   3  02:06:39  -3.47  -3.34  -458.626727    3      1      
iter:   4  02:08:32  -3.75  -3.70  -458.625428    2      1      
iter:   5  02:10:26  -3.94  -3.85  -458.629579    2      1      
iter:   6  02:12:22  -4.26  -3.83  -458.625795    3      1      
iter:   7  02:14:16  -4.60  -4.06  -458.630594    2      1      
iter:   8  02:16:12  -4.80  -3.89  -458.625875    3      1      
iter:   9  02:18:07  -5.19  -4.36  -458.625511    2      1      
iter:  10  02:20:01  -5.53  -4.66  -458.625416    2      1      
iter:  11  02:21:57  -5.95  -4.71  -458.625256    2      1      
iter:  12  02:23:53  -6.24  -4.80  -458.625464    2      1      
iter:  13  02:25:47  -6.55  -4.96  -458.625441    2      1      
iter:  14  02:27:43  -6.94  -5.00  -458.625537    2      1      
iter:  15  02:29:37  -7.24  -5.16  -458.625337    2      1      
iter:  16  02:31:32  -7.55  -5.41  -458.625376    2      1      

Converged after 16 iterations.

Dipole moment: (-61.866771, -42.663825, 0.475783) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.461888
Potential:     -769.399779
External:        +0.000000
XC:            -521.403642
Entropy (-ST):   -0.260328
Local:          +19.846321
--------------------------
Free energy:   -458.755540
Extrapolated:  -458.625376

Fermi level: -6.10074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.39732    0.21133
  0   322     -6.39684    0.21128
  0   323     -6.03794    0.07732
  0   324     -5.90304    0.02703

  1   321     -6.41268    0.42564
  1   322     -6.39781    0.42277
  1   323     -5.90282    0.05395
  1   324     -5.68417    0.00679



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35843
  1 Sn   -0.00000    0.00145   -2.30298
  2 Sn   -0.00000    0.01378    1.58169
  3 O    -2.38755   -0.00032   -0.75160
  4 O     2.38755   -0.00032   -0.75160
  5 O     0.00000   -0.01513   -0.09189
  6 O     0.00000   -0.01465    0.22255
  7 Sn    0.00000   -0.00253    0.84912
  8 Sn   -0.00000    0.13569    0.35809
  9 O    -0.92059    0.01564    0.00540
 10 O     0.92059    0.01564    0.00540
 11 O    -0.00000    0.01934   -0.47567
 12 O    -0.00000    0.00423    0.13424
 13 Sn   -0.00000    0.00591   -0.20893
 14 Sn   -0.00000    0.00014   -0.11052
 15 O     0.04210    0.00446    0.04106
 16 O    -0.04210    0.00446    0.04106
 17 O    -0.00000    0.05733    0.24365
 18 O    -0.00000    0.07531    0.00462
 19 Sn   -0.00000    0.00891    0.34395
 20 Sn    0.00000   -0.33460   -0.63973
 21 O    -0.17355    0.07161    0.12534
 22 O     0.17355    0.07161    0.12534
 23 O    -0.00000    0.14877   -0.10639
 24 O    -0.00000    0.00005    1.31545
 25 Sn    0.00000   -0.00579   -2.25629
 26 Sn    0.00000   -0.00055    1.55676
 27 O    -2.40978   -0.02531   -0.77162
 28 O     2.40978   -0.02531   -0.77162
 29 O    -0.00000    0.00149   -0.15524
 30 O    -0.00000    0.00178    0.24952
 31 Sn   -0.00000    0.02236    0.88053
 32 Sn    0.00000   -0.02250    0.51465
 33 O    -0.95866    0.03154   -0.05005
 34 O     0.95866    0.03154   -0.05005
 35 O    -0.00000    0.00929   -0.47455
 36 O     0.00000   -0.00270    0.12138
 37 Sn    0.00000   -0.00216   -0.25196
 38 Sn   -0.00000    0.01859   -0.12091
 39 O     0.05237   -0.00323    0.05271
 40 O    -0.05237   -0.00323    0.05271
 41 O     0.00000   -0.01610    0.28895
 42 O     0.00000   -0.00489   -0.00640
 43 Sn   -0.00000    0.02200    0.14201
 44 Sn   -0.00000    0.22566   -2.29007
 45 O    -0.42295    0.55472    0.26953
 46 O     0.42295    0.55472    0.26953
 47 O     0.00000   -0.01678   -0.09255
 48 O     0.00000   -0.00168    1.35931
 49 Sn   -0.00000    0.00436   -2.25797
 50 Sn    0.00000   -0.01339    1.58012
 51 O    -2.40958    0.02555   -0.77126
 52 O     2.40958    0.02555   -0.77126
 53 O    -0.00000    0.01430   -0.08825
 54 O    -0.00000    0.01223    0.22211
 55 Sn    0.00000   -0.02162    0.88363
 56 Sn    0.00000   -0.10363    0.31151
 57 O    -0.96637   -0.03358   -0.03710
 58 O     0.96637   -0.03358   -0.03710
 59 O    -0.00000    0.01011   -0.48856
 60 O     0.00000   -0.00098    0.12170
 61 Sn   -0.00000    0.01432   -0.25202
 62 Sn    0.00000   -0.00920   -0.13447
 63 O     0.04219   -0.00340    0.05550
 64 O    -0.04219   -0.00340    0.05550
 65 O     0.00000   -0.04828    0.27098
 66 O     0.00000   -0.07557   -0.00485
 67 Sn    0.00000   -0.02528    0.23339
 68 Sn   -0.00000    0.48215   -0.33984
 69 O    -0.53027   -0.62578    0.48625
 70 O     0.53027   -0.62578    0.48625
 71 O     0.00000   -0.12036   -0.17400
 72 N     0.00000   -0.00677    0.16642
 73 N    -0.00000    0.37491    0.20796
 74 O     0.00000   -0.14329    0.06513
 75 O     0.00000   -0.60058    0.25463

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.313316   24.866901    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.907261   26.716519    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.908821   27.290403    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.517220   24.757123    ( 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  02:37:58  -1.98   +inf  -458.665004    3      1      
iter:   2  02:39:51  -2.82  -3.25  -458.639282    3      1      
iter:   3  02:41:46  -3.33  -3.32  -458.647807    3      1      
iter:   4  02:43:41  -3.24  -3.51  -458.635289    3      1      
iter:   5  02:45:35  -3.93  -3.71  -458.639415    3      1      
iter:   6  02:47:30  -4.18  -3.82  -458.638667    3      1      
iter:   7  02:49:25  -4.08  -3.97  -458.636981    3      1      
iter:   8  02:51:20  -4.67  -4.10  -458.637537    2      1      
iter:   9  02:53:14  -5.06  -4.40  -458.637833    2      1      
iter:  10  02:55:10  -5.39  -4.44  -458.638002    1      1      
iter:  11  02:57:04  -5.77  -4.65  -458.637982    2      1      
iter:  12  02:58:59  -6.32  -4.68  -458.637926    2      1      
iter:  13  03:00:53  -6.45  -4.78  -458.637688    2      1      
iter:  14  03:02:47  -6.99  -4.94  -458.638027    2      1      
iter:  15  03:04:42  -6.98  -5.03  -458.637913    2      1      
iter:  16  03:06:37  -7.40  -5.20  -458.637928    2      1      

Converged after 16 iterations.

Dipole moment: (-61.866031, -42.658428, 0.461022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.347233
Potential:     -769.273118
External:        +0.000000
XC:            -521.426081
Entropy (-ST):   -0.258631
Local:          +19.843354
--------------------------
Free energy:   -458.767243
Extrapolated:  -458.637928

Fermi level: -6.11354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.40951    0.21127
  0   322     -6.40903    0.21122
  0   323     -6.04872    0.07631
  0   324     -5.91369    0.02652

  1   321     -6.42396    0.42536
  1   322     -6.41001    0.42265
  1   323     -5.91348    0.05295
  1   324     -5.69551    0.00669



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35762
  1 Sn   -0.00000    0.00145   -2.30101
  2 Sn   -0.00000    0.01378    1.58354
  3 O    -2.38758   -0.00032   -0.75243
  4 O     2.38758   -0.00032   -0.75243
  5 O     0.00000   -0.01514   -0.09406
  6 O     0.00000   -0.01467    0.22002
  7 Sn    0.00000   -0.00244    0.85229
  8 Sn   -0.00000    0.13579    0.36260
  9 O    -0.92058    0.01552    0.00413
 10 O     0.92058    0.01552    0.00413
 11 O    -0.00000    0.01919   -0.47840
 12 O    -0.00000    0.00408    0.13042
 13 Sn   -0.00000    0.00856   -0.20411
 14 Sn   -0.00000    0.00093   -0.10513
 15 O     0.04143    0.00354    0.03988
 16 O    -0.04143    0.00354    0.03988
 17 O    -0.00000    0.05433    0.23537
 18 O    -0.00000    0.07125    0.00427
 19 Sn   -0.00000    0.01193    0.33730
 20 Sn    0.00000   -0.31197   -0.61347
 21 O    -0.17091    0.06710    0.12392
 22 O     0.17091    0.06710    0.12392
 23 O    -0.00000    0.14559   -0.10129
 24 O    -0.00000    0.00005    1.31464
 25 Sn    0.00000   -0.00580   -2.25430
 26 Sn    0.00000   -0.00056    1.55861
 27 O    -2.40981   -0.02531   -0.77244
 28 O     2.40981   -0.02531   -0.77244
 29 O    -0.00000    0.00151   -0.15742
 30 O    -0.00000    0.00181    0.24701
 31 Sn   -0.00000    0.02234    0.88377
 32 Sn    0.00000   -0.02265    0.51899
 33 O    -0.95859    0.03160   -0.05138
 34 O     0.95859    0.03160   -0.05138
 35 O    -0.00000    0.00948   -0.47726
 36 O     0.00000   -0.00253    0.11824
 37 Sn    0.00000   -0.00332   -0.24495
 38 Sn   -0.00000    0.01738   -0.11649
 39 O     0.05164   -0.00305    0.05088
 40 O    -0.05164   -0.00305    0.05088
 41 O     0.00000   -0.01300    0.28295
 42 O     0.00000   -0.00087   -0.00819
 43 Sn   -0.00000    0.02235    0.13437
 44 Sn   -0.00000    0.18261   -2.25101
 45 O    -0.40322    0.54680    0.24680
 46 O     0.40322    0.54680    0.24680
 47 O     0.00000   -0.01332   -0.09022
 48 O     0.00000   -0.00167    1.35852
 49 Sn   -0.00000    0.00436   -2.25600
 50 Sn    0.00000   -0.01339    1.58194
 51 O    -2.40961    0.02555   -0.77209
 52 O     2.40961    0.02555   -0.77209
 53 O    -0.00000    0.01430   -0.09041
 54 O    -0.00000    0.01221    0.21962
 55 Sn    0.00000   -0.02170    0.88673
 56 Sn    0.00000   -0.10356    0.31542
 57 O    -0.96641   -0.03350   -0.03833
 58 O     0.96641   -0.03350   -0.03833
 59 O    -0.00000    0.01006   -0.49120
 60 O     0.00000   -0.00101    0.11943
 61 Sn   -0.00000    0.01268   -0.24849
 62 Sn    0.00000   -0.00884   -0.13246
 63 O     0.04167   -0.00265    0.05442
 64 O    -0.04167   -0.00265    0.05442
 65 O     0.00000   -0.04904    0.26968
 66 O     0.00000   -0.07672   -0.00340
 67 Sn    0.00000   -0.03014    0.23138
 68 Sn   -0.00000    0.48689   -0.33735
 69 O    -0.53481   -0.62913    0.49149
 70 O     0.53481   -0.62913    0.49149
 71 O     0.00000   -0.12037   -0.17194
 72 N    -0.00000    0.26868    0.11092
 73 N    -0.00000    0.38979    0.14722
 74 O     0.00000   -0.11654    0.07874
 75 O     0.00000   -0.77522    0.34604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.280429   24.884633    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.910652   26.717909    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.920673   27.268695    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.478065   24.763697    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:13:05  -2.09   +inf  -458.800891    4      1      
iter:   2  03:15:02  -2.86  -2.84  -458.669469    3      1      
iter:   3  03:16:56  -3.49  -3.09  -458.686740    2      1      
iter:   4  03:18:51  -3.71  -3.38  -458.662819    3      1      
iter:   5  03:20:45  -3.80  -3.51  -458.662574    3      1      
iter:   6  03:22:41  -3.94  -3.65  -458.663636    3      1      
iter:   7  03:24:36  -4.35  -3.81  -458.660177    2      1      
iter:   8  03:26:31  -4.71  -3.88  -458.659272    2      1      
iter:   9  03:28:25  -4.81  -4.10  -458.658901    2      1      
iter:  10  03:30:21  -5.05  -4.18  -458.659452    2      1      
iter:  11  03:32:15  -5.68  -4.42  -458.659282    2      1      
iter:  12  03:34:10  -6.06  -4.48  -458.659764    2      1      
iter:  13  03:36:05  -6.46  -4.56  -458.659321    2      1      
iter:  14  03:37:59  -6.63  -4.71  -458.659560    2      1      
iter:  15  03:39:54  -6.65  -4.88  -458.659520    2      1      
iter:  16  03:41:47  -7.10  -5.07  -458.659542    2      1      
iter:  17  03:43:42  -7.35  -5.16  -458.659560    2      1      
iter:  18  03:45:34  -7.94  -5.42  -458.659571    2      1      

Converged after 18 iterations.

Dipole moment: (-61.865937, -42.651917, 0.453904) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.401204
Potential:     -770.063818
External:        +0.000000
XC:            -521.714058
Entropy (-ST):   -0.255119
Local:          +19.844661
--------------------------
Free energy:   -458.787130
Extrapolated:  -458.659571

Fermi level: -6.11945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.41543    0.21127
  0   322     -6.41495    0.21122
  0   323     -6.05476    0.07638
  0   324     -5.91624    0.02575

  1   321     -6.43070    0.42551
  1   322     -6.41594    0.42265
  1   323     -5.91606    0.05142
  1   324     -5.70137    0.00669



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.35749
  1 Sn   -0.00000    0.00146   -2.30111
  2 Sn   -0.00000    0.01378    1.58375
  3 O    -2.38752   -0.00033   -0.75247
  4 O     2.38752   -0.00033   -0.75247
  5 O     0.00000   -0.01515   -0.09410
  6 O     0.00000   -0.01468    0.22005
  7 Sn    0.00000   -0.00237    0.85213
  8 Sn   -0.00000    0.13587    0.36265
  9 O    -0.92056    0.01542    0.00415
 10 O     0.92056    0.01542    0.00415
 11 O    -0.00000    0.01911   -0.47825
 12 O    -0.00000    0.00398    0.13012
 13 Sn   -0.00000    0.01066   -0.20398
 14 Sn   -0.00000    0.00141   -0.10479
 15 O     0.04123    0.00291    0.04014
 16 O    -0.04123    0.00291    0.04014
 17 O    -0.00000    0.05348    0.23261
 18 O    -0.00000    0.07061    0.00396
 19 Sn   -0.00000    0.01206    0.33639
 20 Sn    0.00000   -0.30721   -0.59678
 21 O    -0.16902    0.06244    0.12181
 22 O     0.16902    0.06244    0.12181
 23 O    -0.00000    0.14659   -0.09839
 24 O    -0.00000    0.00005    1.31450
 25 Sn    0.00000   -0.00581   -2.25438
 26 Sn    0.00000   -0.00056    1.55881
 27 O    -2.40975   -0.02531   -0.77250
 28 O     2.40975   -0.02531   -0.77250
 29 O    -0.00000    0.00153   -0.15745
 30 O    -0.00000    0.00183    0.24704
 31 Sn   -0.00000    0.02231    0.88370
 32 Sn    0.00000   -0.02277    0.51890
 33 O    -0.95852    0.03163   -0.05138
 34 O     0.95852    0.03163   -0.05138
 35 O    -0.00000    0.00962   -0.47711
 36 O     0.00000   -0.00238    0.11827
 37 Sn    0.00000   -0.00427   -0.24348
 38 Sn   -0.00000    0.01661   -0.11687
 39 O     0.05130   -0.00267    0.05098
 40 O    -0.05130   -0.00267    0.05098
 41 O     0.00000   -0.01045    0.28590
 42 O    -0.00000    0.00164   -0.00591
 43 Sn   -0.00000    0.02112    0.12973
 44 Sn   -0.00000    0.13918   -2.21769
 45 O    -0.39667    0.54443    0.24204
 46 O     0.39667    0.54443    0.24204
 47 O     0.00000   -0.01162   -0.08594
 48 O     0.00000   -0.00167    1.35838
 49 Sn   -0.00000    0.00437   -2.25610
 50 Sn    0.00000   -0.01338    1.58214
 51 O    -2.40955    0.02555   -0.77213
 52 O     2.40955    0.02555   -0.77213
 53 O    -0.00000    0.01429   -0.09043
 54 O    -0.00000    0.01220    0.21968
 55 Sn    0.00000   -0.02174    0.88656
 56 Sn    0.00000   -0.10353    0.31501
 57 O    -0.96641   -0.03343   -0.03828
 58 O     0.96641   -0.03343   -0.03828
 59 O    -0.00000    0.01001   -0.49097
 60 O     0.00000   -0.00105    0.12016
 61 Sn   -0.00000    0.01138   -0.24929
 62 Sn    0.00000   -0.00861   -0.13423
 63 O     0.04146   -0.00239    0.05506
 64 O    -0.04146   -0.00239    0.05506
 65 O     0.00000   -0.05107    0.27198
 66 O     0.00000   -0.07916   -0.00241
 67 Sn    0.00000   -0.03012    0.23087
 68 Sn   -0.00000    0.49995   -0.33876
 69 O    -0.53808   -0.63407    0.49685
 70 O     0.53808   -0.63407    0.49685
 71 O     0.00000   -0.12342   -0.17342
 72 N     0.00000   -0.05931   -0.13481
 73 N     0.00000   -0.05651    0.11419
 74 O    -0.00000    0.25254    0.41970
 75 O     0.00000   -0.46314    0.30454

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.275233   24.890025    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.909899   26.712063    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.911147   27.277150    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.468146   24.763537    ( 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  03:49:27  -2.95   +inf  -458.714041    3      1      
iter:   2  03:51:20  -3.53  -3.13  -458.655219    3      1      
iter:   3  03:53:15  -4.02  -3.30  -458.669835    3      1      
iter:   4  03:55:08  -4.25  -3.72  -458.659883    3      1      
iter:   5  03:57:03  -4.47  -3.88  -458.662727    2      1      
iter:   6  03:58:57  -4.74  -4.03  -458.661842    2      1      
iter:   7  04:00:52  -5.08  -4.15  -458.658024    2      1      
iter:   8  04:02:47  -5.30  -4.11  -458.660492    2      1      
iter:   9  04:04:43  -5.70  -4.41  -458.660510    2      1      
iter:  10  04:06:37  -6.02  -4.49  -458.660965    2      1      
iter:  11  04:08:33  -6.64  -4.81  -458.660859    2      1      
iter:  12  04:10:29  -6.94  -4.87  -458.660913    2      1      
iter:  13  04:12:23  -6.91  -5.01  -458.661072    2      1      
iter:  14  04:14:18  -7.28  -5.12  -458.660946    2      1      
iter:  15  04:16:14  -7.87  -5.38  -458.660930    2      1      

Converged after 15 iterations.

Dipole moment: (-61.865898, -42.648721, 0.448607) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.023363
Potential:     -770.537475
External:        +0.000000
XC:            -521.864651
Entropy (-ST):   -0.256953
Local:          +19.846309
--------------------------
Free energy:   -458.789407
Extrapolated:  -458.660930

Fermi level: -6.12400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.41983    0.21126
  0   322     -6.41935    0.21121
  0   323     -6.05919    0.07632
  0   324     -5.92227    0.02609

  1   321     -6.43513    0.42549
  1   322     -6.42034    0.42262
  1   323     -5.92210    0.05210
  1   324     -5.70579    0.00668



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.35738
  1 Sn   -0.00000    0.00146   -2.30128
  2 Sn   -0.00000    0.01379    1.58263
  3 O    -2.38771   -0.00033   -0.75252
  4 O     2.38771   -0.00033   -0.75252
  5 O     0.00000   -0.01516   -0.09404
  6 O     0.00000   -0.01469    0.21987
  7 Sn    0.00000   -0.00236    0.85217
  8 Sn   -0.00000    0.13588    0.36289
  9 O    -0.92060    0.01540    0.00397
 10 O     0.92060    0.01540    0.00397
 11 O    -0.00000    0.01911   -0.47850
 12 O    -0.00000    0.00399    0.12973
 13 Sn   -0.00000    0.01101   -0.20361
 14 Sn   -0.00000    0.00142   -0.10436
 15 O     0.04121    0.00279    0.04002
 16 O    -0.04121    0.00279    0.04002
 17 O    -0.00000    0.05329    0.23172
 18 O    -0.00000    0.07052    0.00416
 19 Sn   -0.00000    0.01229    0.33633
 20 Sn    0.00000   -0.30930   -0.59698
 21 O    -0.16821    0.06153    0.12117
 22 O     0.16821    0.06153    0.12117
 23 O    -0.00000    0.14707   -0.09813
 24 O    -0.00000    0.00005    1.31440
 25 Sn    0.00000   -0.00582   -2.25453
 26 Sn    0.00000   -0.00057    1.55770
 27 O    -2.40994   -0.02531   -0.77254
 28 O     2.40994   -0.02531   -0.77254
 29 O    -0.00000    0.00153   -0.15739
 30 O    -0.00000    0.00184    0.24688
 31 Sn   -0.00000    0.02231    0.88375
 32 Sn    0.00000   -0.02279    0.51912
 33 O    -0.95855    0.03165   -0.05156
 34 O     0.95855    0.03165   -0.05156
 35 O    -0.00000    0.00965   -0.47735
 36 O     0.00000   -0.00233    0.11803
 37 Sn    0.00000   -0.00446   -0.24295
 38 Sn   -0.00000    0.01639   -0.11684
 39 O     0.05123   -0.00251    0.05092
 40 O    -0.05123   -0.00251    0.05092
 41 O     0.00000   -0.01009    0.28606
 42 O    -0.00000    0.00183   -0.00495
 43 Sn   -0.00000    0.01996    0.12828
 44 Sn   -0.00000    0.13376   -2.22237
 45 O    -0.39642    0.54090    0.24424
 46 O     0.39642    0.54090    0.24424
 47 O     0.00000   -0.01194   -0.08495
 48 O     0.00000   -0.00166    1.35827
 49 Sn   -0.00000    0.00437   -2.25626
 50 Sn    0.00000   -0.01338    1.58102
 51 O    -2.40974    0.02555   -0.77217
 52 O     2.40974    0.02555   -0.77217
 53 O    -0.00000    0.01429   -0.09038
 54 O    -0.00000    0.01220    0.21953
 55 Sn    0.00000   -0.02174    0.88654
 56 Sn    0.00000   -0.10351    0.31519
 57 O    -0.96647   -0.03343   -0.03846
 58 O     0.96647   -0.03343   -0.03846
 59 O    -0.00000    0.00998   -0.49119
 60 O     0.00000   -0.00110    0.11997
 61 Sn   -0.00000    0.01121   -0.24934
 62 Sn    0.00000   -0.00841   -0.13415
 63 O     0.04138   -0.00243    0.05502
 64 O    -0.04138   -0.00243    0.05502
 65 O     0.00000   -0.05136    0.27212
 66 O     0.00000   -0.07946   -0.00209
 67 Sn    0.00000   -0.02945    0.22982
 68 Sn   -0.00000    0.50228   -0.33997
 69 O    -0.53749   -0.63372    0.49770
 70 O     0.53749   -0.63372    0.49770
 71 O     0.00000   -0.12387   -0.17392
 72 N     0.00000   -0.23730   -0.12421
 73 N     0.00000   -0.29381    0.16684
 74 O    -0.00000    0.42316    0.33661
 75 O     0.00000   -0.14799    0.26438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.271144   24.889246    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.907038   26.701965    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.904370   27.281580    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.460266   24.765721    ( 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  04:20:55  -3.08   +inf  -458.669130    3      1      
iter:   2  04:22:49  -3.78  -3.60  -458.659770    3      1      
iter:   3  04:24:43  -4.10  -3.71  -458.664911    3      1      
iter:   4  04:26:37  -4.34  -3.78  -458.658708    3      1      
iter:   5  04:28:32  -4.79  -4.13  -458.659469    2      1      
iter:   6  04:30:26  -4.91  -4.26  -458.658917    2      1      
iter:   7  04:32:22  -5.29  -4.37  -458.658397    2      1      
iter:   8  04:34:17  -5.48  -4.57  -458.658501    2      1      
iter:   9  04:36:12  -6.03  -4.85  -458.658807    2      1      
iter:  10  04:38:07  -6.40  -4.88  -458.658556    2      1      
iter:  11  04:40:02  -6.68  -4.92  -458.658774    2      1      
iter:  12  04:41:56  -6.96  -5.01  -458.658731    2      1      
iter:  13  04:43:52  -7.17  -5.22  -458.658746    2      1      
iter:  14  04:45:40  -7.75  -5.25  -458.658731    1      1      

Converged after 14 iterations.

Dipole moment: (-61.866023, -42.644142, 0.427455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.068160
Potential:     -770.558461
External:        +0.000000
XC:            -521.885957
Entropy (-ST):   -0.258023
Local:          +19.846538
--------------------------
Free energy:   -458.787743
Extrapolated:  -458.658731

Fermi level: -6.14158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.43728    0.21124
  0   322     -6.43681    0.21119
  0   323     -6.07651    0.07619
  0   324     -5.94081    0.02631

  1   321     -6.45256    0.42547
  1   322     -6.43779    0.42259
  1   323     -5.94065    0.05255
  1   324     -5.72305    0.00666



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.35811
  1 Sn   -0.00000    0.00146   -2.30131
  2 Sn   -0.00000    0.01379    1.58254
  3 O    -2.38772   -0.00033   -0.75233
  4 O     2.38772   -0.00033   -0.75233
  5 O     0.00000   -0.01516   -0.09391
  6 O     0.00000   -0.01469    0.22012
  7 Sn    0.00000   -0.00236    0.85215
  8 Sn   -0.00000    0.13586    0.36254
  9 O    -0.92060    0.01540    0.00425
 10 O     0.92060    0.01540    0.00425
 11 O    -0.00000    0.01912   -0.47833
 12 O    -0.00000    0.00397    0.12999
 13 Sn   -0.00000    0.01094   -0.20393
 14 Sn   -0.00000    0.00136   -0.10457
 15 O     0.04132    0.00282    0.04012
 16 O    -0.04132    0.00282    0.04012
 17 O    -0.00000    0.05364    0.23201
 18 O    -0.00000    0.07111    0.00424
 19 Sn   -0.00000    0.01230    0.33836
 20 Sn    0.00000   -0.31524   -0.59911
 21 O    -0.16857    0.06184    0.12103
 22 O     0.16857    0.06184    0.12103
 23 O    -0.00000    0.14799   -0.09958
 24 O    -0.00000    0.00005    1.31513
 25 Sn    0.00000   -0.00581   -2.25459
 26 Sn    0.00000   -0.00057    1.55759
 27 O    -2.40995   -0.02531   -0.77236
 28 O     2.40995   -0.02531   -0.77236
 29 O    -0.00000    0.00153   -0.15727
 30 O    -0.00000    0.00184    0.24712
 31 Sn   -0.00000    0.02229    0.88373
 32 Sn    0.00000   -0.02279    0.51882
 33 O    -0.95857    0.03166   -0.05128
 34 O     0.95857    0.03166   -0.05128
 35 O    -0.00000    0.00965   -0.47717
 36 O     0.00000   -0.00232    0.11842
 37 Sn    0.00000   -0.00434   -0.24364
 38 Sn   -0.00000    0.01640   -0.11736
 39 O     0.05134   -0.00248    0.05106
 40 O    -0.05134   -0.00248    0.05106
 41 O     0.00000   -0.01020    0.28700
 42 O    -0.00000    0.00160   -0.00497
 43 Sn   -0.00000    0.01844    0.12843
 44 Sn   -0.00000    0.13796   -2.22693
 45 O    -0.39675    0.53876    0.24578
 46 O     0.39675    0.53876    0.24578
 47 O     0.00000   -0.01282   -0.08545
 48 O     0.00000   -0.00167    1.35901
 49 Sn   -0.00000    0.00436   -2.25632
 50 Sn    0.00000   -0.01338    1.58093
 51 O    -2.40975    0.02555   -0.77199
 52 O     2.40975    0.02555   -0.77199
 53 O    -0.00000    0.01429   -0.09025
 54 O    -0.00000    0.01220    0.21978
 55 Sn    0.00000   -0.02172    0.88651
 56 Sn    0.00000   -0.10349    0.31487
 57 O    -0.96648   -0.03344   -0.03817
 58 O     0.96648   -0.03344   -0.03817
 59 O    -0.00000    0.00998   -0.49102
 60 O     0.00000   -0.00109    0.12021
 61 Sn   -0.00000    0.01116   -0.24999
 62 Sn    0.00000   -0.00836   -0.13426
 63 O     0.04149   -0.00248    0.05510
 64 O    -0.04149   -0.00248    0.05510
 65 O     0.00000   -0.05158    0.27236
 66 O     0.00000   -0.07980   -0.00226
 67 Sn    0.00000   -0.02793    0.23073
 68 Sn   -0.00000    0.50452   -0.33894
 69 O    -0.53672   -0.63265    0.49778
 70 O     0.53672   -0.63265    0.49778
 71 O     0.00000   -0.12417   -0.17558
 72 N     0.00000   -0.39218   -0.04306
 73 N     0.00000   -0.15696    0.42681
 74 O    -0.00000    0.18178    0.08864
 75 O    -0.00000    0.13218    0.17896

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.266217   24.887224    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.903514   26.693628    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.897083   27.282432    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.456533   24.766342    ( 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  04:52:05  -3.32   +inf  -458.643942    3      1      
iter:   2  04:54:01  -4.02  -3.57  -458.663233    3      1      
iter:   3  04:55:54  -4.47  -3.63  -458.654165    3      1      
iter:   4  04:57:48  -4.61  -4.12  -458.654332    2      1      
iter:   5  04:59:42  -4.83  -4.28  -458.655442    2      1      
iter:   6  05:01:36  -5.35  -4.37  -458.653904    2      1      
iter:   7  05:03:31  -5.75  -4.46  -458.655939    2      1      
iter:   8  05:05:25  -6.19  -4.44  -458.654729    2      1      
iter:   9  05:07:21  -6.30  -4.78  -458.654471    2      1      
iter:  10  05:09:16  -6.92  -5.07  -458.654514    2      1      
iter:  11  05:11:10  -7.37  -5.15  -458.654573    2      1      
iter:  12  05:13:05  -7.55  -5.34  -458.654575    2      1      

Converged after 12 iterations.

Dipole moment: (-61.865925, -42.641546, 0.412607) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.883749
Potential:     -770.398844
External:        +0.000000
XC:            -521.855556
Entropy (-ST):   -0.260087
Local:          +19.846120
--------------------------
Free energy:   -458.784619
Extrapolated:  -458.654575

Fermi level: -6.15402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.44946    0.21122
  0   322     -6.44898    0.21117
  0   323     -6.08830    0.07586
  0   324     -5.95491    0.02670

  1   321     -6.46373    0.42523
  1   322     -6.44997    0.42254
  1   323     -5.95476    0.05332
  1   324     -5.73497    0.00663



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35807
  1 Sn   -0.00000    0.00146   -2.30063
  2 Sn   -0.00000    0.01379    1.58348
  3 O    -2.38759   -0.00033   -0.75229
  4 O     2.38759   -0.00033   -0.75229
  5 O     0.00000   -0.01516   -0.09424
  6 O     0.00000   -0.01469    0.21969
  7 Sn    0.00000   -0.00236    0.85275
  8 Sn   -0.00000    0.13588    0.36336
  9 O    -0.92054    0.01540    0.00401
 10 O     0.92054    0.01540    0.00401
 11 O    -0.00000    0.01910   -0.47881
 12 O    -0.00000    0.00395    0.12937
 13 Sn   -0.00000    0.01109   -0.20306
 14 Sn   -0.00000    0.00146   -0.10392
 15 O     0.04121    0.00276    0.03976
 16 O    -0.04121    0.00276    0.03976
 17 O    -0.00000    0.05346    0.23068
 18 O    -0.00000    0.07070    0.00338
 19 Sn   -0.00000    0.01259    0.33789
 20 Sn    0.00000   -0.31308   -0.59472
 21 O    -0.16848    0.06177    0.12052
 22 O     0.16848    0.06177    0.12052
 23 O    -0.00000    0.14737   -0.10003
 24 O    -0.00000    0.00005    1.31509
 25 Sn    0.00000   -0.00581   -2.25391
 26 Sn    0.00000   -0.00057    1.55854
 27 O    -2.40981   -0.02531   -0.77231
 28 O     2.40981   -0.02531   -0.77231
 29 O    -0.00000    0.00153   -0.15759
 30 O    -0.00000    0.00184    0.24670
 31 Sn   -0.00000    0.02230    0.88432
 32 Sn    0.00000   -0.02280    0.51963
 33 O    -0.95850    0.03165   -0.05153
 34 O     0.95850    0.03165   -0.05153
 35 O    -0.00000    0.00965   -0.47767
 36 O     0.00000   -0.00232    0.11771
 37 Sn    0.00000   -0.00445   -0.24249
 38 Sn   -0.00000    0.01640   -0.11622
 39 O     0.05122   -0.00248    0.05065
 40 O    -0.05122   -0.00248    0.05065
 41 O     0.00000   -0.01001    0.28611
 42 O    -0.00000    0.00182   -0.00543
 43 Sn   -0.00000    0.02055    0.12817
 44 Sn   -0.00000    0.13454   -2.20462
 45 O    -0.39496    0.53801    0.24153
 46 O     0.39496    0.53801    0.24153
 47 O     0.00000   -0.01204   -0.08786
 48 O     0.00000   -0.00169    1.35897
 49 Sn   -0.00000    0.00436   -2.25564
 50 Sn    0.00000   -0.01338    1.58187
 51 O    -2.40962    0.02555   -0.77195
 52 O     2.40962    0.02555   -0.77195
 53 O    -0.00000    0.01429   -0.09058
 54 O    -0.00000    0.01220    0.21935
 55 Sn    0.00000   -0.02174    0.88711
 56 Sn    0.00000   -0.10350    0.31564
 57 O    -0.96641   -0.03343   -0.03842
 58 O     0.96641   -0.03343   -0.03842
 59 O    -0.00000    0.00999   -0.49151
 60 O     0.00000   -0.00107    0.11965
 61 Sn   -0.00000    0.01110   -0.24889
 62 Sn    0.00000   -0.00844   -0.13372
 63 O     0.04137   -0.00243    0.05477
 64 O    -0.04137   -0.00243    0.05477
 65 O     0.00000   -0.05156    0.27128
 66 O     0.00000   -0.07966   -0.00283
 67 Sn    0.00000   -0.03060    0.23154
 68 Sn   -0.00000    0.50342   -0.33580
 69 O    -0.53738   -0.63324    0.49739
 70 O     0.53738   -0.63324    0.49739
 71 O     0.00000   -0.12402   -0.17574
 72 N     0.00000   -0.29561   -0.03217
 73 N     0.00000   -0.15185    0.56899
 74 O    -0.00000    0.09443    0.00422
 75 O    -0.00000    0.10620    0.13626

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.262022   24.881886    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.895199   26.682560    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.882836   27.282958    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.457120   24.768224    ( 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  05:19:48  -2.93   +inf  -458.628297    4      1      
iter:   2  05:21:43  -3.55  -3.12  -458.683881    4      1      
iter:   3  05:23:38  -4.07  -3.18  -458.650529    3      1      
iter:   4  05:25:32  -4.13  -3.72  -458.643733    2      1      
iter:   5  05:27:25  -4.53  -3.79  -458.650708    3      1      
iter:   6  05:29:19  -4.83  -3.97  -458.647086    2      1      
iter:   7  05:31:14  -5.39  -4.24  -458.647541    2      1      
iter:   8  05:33:09  -5.46  -4.30  -458.647829    2      1      
iter:   9  05:35:05  -5.79  -4.49  -458.647850    2      1      
iter:  10  05:36:58  -5.92  -4.62  -458.647485    2      1      
iter:  11  05:38:54  -6.45  -4.82  -458.647411    2      1      
iter:  12  05:40:49  -6.90  -4.97  -458.647312    2      1      
iter:  13  05:42:44  -7.30  -5.02  -458.647537    2      1      
iter:  14  05:44:35  -7.57  -5.15  -458.647458    2      1      

Converged after 14 iterations.

Dipole moment: (-61.865729, -42.640358, 0.398255) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.424730
Potential:     -770.022435
External:        +0.000000
XC:            -521.764605
Entropy (-ST):   -0.262986
Local:          +19.846345
--------------------------
Free energy:   -458.778951
Extrapolated:  -458.647458

Fermi level: -6.16627

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.46139    0.21118
  0   322     -6.46091    0.21113
  0   323     -6.09950    0.07534
  0   324     -5.96948    0.02725

  1   321     -6.47387    0.42484
  1   322     -6.46192    0.42248
  1   323     -5.96933    0.05442
  1   324     -5.74639    0.00657



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.35833
  1 Sn   -0.00000    0.00146   -2.30029
  2 Sn   -0.00000    0.01379    1.58405
  3 O    -2.38783   -0.00033   -0.75279
  4 O     2.38783   -0.00033   -0.75279
  5 O     0.00000   -0.01516   -0.09507
  6 O     0.00000   -0.01469    0.21875
  7 Sn    0.00000   -0.00235    0.85386
  8 Sn   -0.00000    0.13589    0.36472
  9 O    -0.92058    0.01540    0.00356
 10 O     0.92058    0.01540    0.00356
 11 O    -0.00000    0.01907   -0.47982
 12 O    -0.00000    0.00389    0.12830
 13 Sn   -0.00000    0.01106   -0.20165
 14 Sn   -0.00000    0.00165   -0.10252
 15 O     0.04099    0.00276    0.03931
 16 O    -0.04099    0.00276    0.03931
 17 O    -0.00000    0.05312    0.22919
 18 O    -0.00000    0.07018    0.00344
 19 Sn   -0.00000    0.01261    0.33650
 20 Sn    0.00000   -0.30934   -0.59255
 21 O    -0.16792    0.06183    0.12009
 22 O     0.16792    0.06183    0.12009
 23 O    -0.00000    0.14575   -0.10029
 24 O    -0.00000    0.00005    1.31534
 25 Sn    0.00000   -0.00580   -2.25357
 26 Sn    0.00000   -0.00057    1.55910
 27 O    -2.41005   -0.02531   -0.77281
 28 O     2.41005   -0.02531   -0.77281
 29 O    -0.00000    0.00153   -0.15842
 30 O    -0.00000    0.00184    0.24575
 31 Sn   -0.00000    0.02231    0.88546
 32 Sn    0.00000   -0.02279    0.52106
 33 O    -0.95853    0.03164   -0.05198
 34 O     0.95853    0.03164   -0.05198
 35 O    -0.00000    0.00965   -0.47868
 36 O     0.00000   -0.00232    0.11655
 37 Sn    0.00000   -0.00427   -0.24077
 38 Sn   -0.00000    0.01641   -0.11442
 39 O     0.05112   -0.00271    0.05006
 40 O    -0.05112   -0.00271    0.05006
 41 O     0.00000   -0.00998    0.28418
 42 O    -0.00000    0.00197   -0.00740
 43 Sn   -0.00000    0.02295    0.12862
 44 Sn   -0.00000    0.12965   -2.16812
 45 O    -0.39178    0.53799    0.23598
 46 O     0.39178    0.53799    0.23598
 47 O     0.00000   -0.01141   -0.09093
 48 O     0.00000   -0.00169    1.35923
 49 Sn   -0.00000    0.00435   -2.25530
 50 Sn    0.00000   -0.01338    1.58244
 51 O    -2.40985    0.02555   -0.77245
 52 O     2.40985    0.02555   -0.77245
 53 O    -0.00000    0.01429   -0.09141
 54 O    -0.00000    0.01220    0.21841
 55 Sn    0.00000   -0.02175    0.88826
 56 Sn    0.00000   -0.10352    0.31700
 57 O    -0.96644   -0.03342   -0.03887
 58 O     0.96644   -0.03342   -0.03887
 59 O    -0.00000    0.01001   -0.49251
 60 O     0.00000   -0.00103    0.11860
 61 Sn   -0.00000    0.01094   -0.24721
 62 Sn    0.00000   -0.00864   -0.13232
 63 O     0.04128   -0.00220    0.05420
 64 O    -0.04128   -0.00220    0.05420
 65 O     0.00000   -0.05117    0.26990
 66 O     0.00000   -0.07926   -0.00267
 67 Sn    0.00000   -0.03277    0.23169
 68 Sn   -0.00000    0.50105   -0.33429
 69 O    -0.53646   -0.63175    0.49509
 70 O     0.53646   -0.63175    0.49509
 71 O     0.00000   -0.12270   -0.17581
 72 N     0.00000   -0.00390   -0.01136
 73 N     0.00000   -0.13438    0.67456
 74 O    -0.00000    0.03324   -0.09013
 75 O     0.00000   -0.13277    0.08399

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.262359   24.873404    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.886344   26.671732    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.872014   27.273896    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.460963   24.774149    ( 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  05:48:28  -2.90   +inf  -458.637251    3      1      
iter:   2  05:50:22  -3.73  -3.48  -458.652179    3      1      
iter:   3  05:52:18  -4.22  -3.59  -458.641394    3      1      
iter:   4  05:54:11  -4.24  -3.82  -458.642368    3      1      
iter:   5  05:56:05  -4.65  -4.14  -458.642846    2      1      
iter:   6  05:58:01  -4.75  -4.20  -458.641314    2      1      
iter:   7  05:59:55  -5.41  -4.34  -458.642681    2      1      
iter:   8  06:01:50  -5.77  -4.48  -458.642339    2      1      
iter:   9  06:03:45  -5.96  -4.62  -458.641889    2      1      
iter:  10  06:05:41  -6.52  -4.99  -458.641881    2      1      
iter:  11  06:07:35  -6.81  -5.02  -458.641970    2      1      
iter:  12  06:09:31  -7.18  -5.18  -458.642010    2      1      
iter:  13  06:11:21  -7.49  -5.32  -458.642018    2      1      

Converged after 13 iterations.

Dipole moment: (-61.865861, -42.642347, 0.396155) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.307096
Potential:     -769.925003
External:        +0.000000
XC:            -521.741583
Entropy (-ST):   -0.262043
Local:          +19.848494
--------------------------
Free energy:   -458.773039
Extrapolated:  -458.642018

Fermi level: -6.16797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.46304    0.21118
  0   322     -6.46257    0.21113
  0   323     -6.10137    0.07542
  0   324     -5.97042    0.02707

  1   321     -6.47581    0.42489
  1   322     -6.46357    0.42247
  1   323     -5.97028    0.05407
  1   324     -5.74820    0.00658



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35798
  1 Sn   -0.00000    0.00146   -2.30020
  2 Sn   -0.00000    0.01379    1.58389
  3 O    -2.38783   -0.00033   -0.75245
  4 O     2.38783   -0.00033   -0.75245
  5 O     0.00000   -0.01516   -0.09455
  6 O     0.00000   -0.01468    0.21929
  7 Sn    0.00000   -0.00237    0.85334
  8 Sn   -0.00000    0.13588    0.36413
  9 O    -0.92054    0.01543    0.00384
 10 O     0.92054    0.01543    0.00384
 11 O    -0.00000    0.01909   -0.47926
 12 O    -0.00000    0.00391    0.12903
 13 Sn   -0.00000    0.01049   -0.20237
 14 Sn   -0.00000    0.00164   -0.10364
 15 O     0.04112    0.00301    0.03959
 16 O    -0.04112    0.00301    0.03959
 17 O    -0.00000    0.05382    0.23056
 18 O    -0.00000    0.07100    0.00365
 19 Sn   -0.00000    0.01197    0.33821
 20 Sn    0.00000   -0.31078   -0.59080
 21 O    -0.16881    0.06339    0.12086
 22 O     0.16881    0.06339    0.12086
 23 O    -0.00000    0.14684   -0.10011
 24 O    -0.00000    0.00005    1.31500
 25 Sn    0.00000   -0.00581   -2.25348
 26 Sn    0.00000   -0.00056    1.55894
 27 O    -2.41006   -0.02531   -0.77247
 28 O     2.41006   -0.02531   -0.77247
 29 O    -0.00000    0.00153   -0.15790
 30 O    -0.00000    0.00183    0.24628
 31 Sn   -0.00000    0.02231    0.88493
 32 Sn    0.00000   -0.02276    0.52055
 33 O    -0.95849    0.03161   -0.05168
 34 O     0.95849    0.03161   -0.05168
 35 O    -0.00000    0.00961   -0.47811
 36 O     0.00000   -0.00239    0.11704
 37 Sn    0.00000   -0.00386   -0.24180
 38 Sn   -0.00000    0.01670   -0.11492
 39 O     0.05129   -0.00289    0.05041
 40 O    -0.05129   -0.00289    0.05041
 41 O     0.00000   -0.01056    0.28528
 42 O    -0.00000    0.00147   -0.00797
 43 Sn   -0.00000    0.02446    0.13096
 44 Sn   -0.00000    0.13958   -2.15315
 45 O    -0.39197    0.54252    0.23402
 46 O     0.39197    0.54252    0.23402
 47 O     0.00000   -0.01238   -0.09164
 48 O     0.00000   -0.00168    1.35888
 49 Sn   -0.00000    0.00436   -2.25520
 50 Sn    0.00000   -0.01338    1.58228
 51 O    -2.40986    0.02555   -0.77211
 52 O     2.40986    0.02555   -0.77211
 53 O    -0.00000    0.01429   -0.09088
 54 O    -0.00000    0.01220    0.21893
 55 Sn    0.00000   -0.02174    0.88779
 56 Sn    0.00000   -0.10355    0.31653
 57 O    -0.96638   -0.03342   -0.03859
 58 O     0.96638   -0.03342   -0.03859
 59 O    -0.00000    0.01004   -0.49196
 60 O     0.00000   -0.00099    0.11902
 61 Sn   -0.00000    0.01113   -0.24756
 62 Sn    0.00000   -0.00888   -0.13269
 63 O     0.04146   -0.00226    0.05440
 64 O    -0.04146   -0.00226    0.05440
 65 O     0.00000   -0.05097    0.26999
 66 O     0.00000   -0.07909   -0.00340
 67 Sn    0.00000   -0.03318    0.23384
 68 Sn   -0.00000    0.49971   -0.33263
 69 O    -0.53597   -0.63186    0.49381
 70 O     0.53597   -0.63186    0.49381
 71 O     0.00000   -0.12247   -0.17571
 72 N    -0.00000    0.12832    0.00627
 73 N     0.00000   -0.25958    0.54804
 74 O    -0.00000    0.10174   -0.03511
 75 O     0.00000   -0.25000   -0.00282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.254814   24.851311    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.865803   26.646878    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.855245   27.242789    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.460022   24.780656    ( 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  06:17:50  -2.20   +inf  -458.632910    3      1      
iter:   2  06:19:44  -3.07  -3.21  -458.653446    3      1      
iter:   3  06:21:39  -3.56  -3.32  -458.630124    3      1      
iter:   4  06:23:34  -3.57  -3.48  -458.629071    3      1      
iter:   5  06:25:27  -4.00  -3.84  -458.629562    2      1      
iter:   6  06:27:22  -4.04  -3.90  -458.625803    3      1      
iter:   7  06:29:18  -4.70  -4.00  -458.629174    2      1      
iter:   8  06:31:12  -5.16  -4.19  -458.628363    2      1      
iter:   9  06:33:07  -5.38  -4.32  -458.627733    2      1      
iter:  10  06:35:02  -5.94  -4.65  -458.627558    2      1      
iter:  11  06:36:56  -6.30  -4.74  -458.627530    2      1      
iter:  12  06:38:51  -6.36  -4.83  -458.627677    2      1      
iter:  13  06:40:45  -6.73  -5.05  -458.627727    2      1      
iter:  14  06:42:41  -7.13  -5.13  -458.627588    2      1      
iter:  15  06:44:36  -7.32  -5.34  -458.627691    2      1      
iter:  16  06:46:30  -7.84  -5.43  -458.627675    2      1      

Converged after 16 iterations.

Dipole moment: (-61.866012, -42.645387, 0.384979) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.946007
Potential:     -769.612459
External:        +0.000000
XC:            -521.678336
Entropy (-ST):   -0.258889
Local:          +19.846558
--------------------------
Free energy:   -458.757120
Extrapolated:  -458.627675

Fermi level: -6.17719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.47228    0.21118
  0   322     -6.47180    0.21113
  0   323     -6.11053    0.07539
  0   324     -5.97695    0.02643

  1   321     -6.48482    0.42485
  1   322     -6.47280    0.42247
  1   323     -5.97682    0.05281
  1   324     -5.75736    0.00658



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35833
  1 Sn   -0.00000    0.00146   -2.30033
  2 Sn   -0.00000    0.01379    1.58350
  3 O    -2.38786   -0.00033   -0.75242
  4 O     2.38786   -0.00033   -0.75242
  5 O     0.00000   -0.01516   -0.09462
  6 O     0.00000   -0.01469    0.21926
  7 Sn    0.00000   -0.00239    0.85319
  8 Sn   -0.00000    0.13589    0.36384
  9 O    -0.92059    0.01545    0.00385
 10 O     0.92059    0.01545    0.00385
 11 O    -0.00000    0.01906   -0.47921
 12 O    -0.00000    0.00385    0.12931
 13 Sn   -0.00000    0.01008   -0.20294
 14 Sn   -0.00000    0.00176   -0.10444
 15 O     0.04113    0.00319    0.03974
 16 O    -0.04113    0.00319    0.03974
 17 O    -0.00000    0.05435    0.23118
 18 O    -0.00000    0.07100    0.00455
 19 Sn   -0.00000    0.01052    0.33885
 20 Sn    0.00000   -0.30763   -0.58619
 21 O    -0.16918    0.06460    0.12136
 22 O     0.16918    0.06460    0.12136
 23 O    -0.00000    0.14758   -0.10004
 24 O    -0.00000    0.00005    1.31534
 25 Sn    0.00000   -0.00581   -2.25360
 26 Sn    0.00000   -0.00056    1.55856
 27 O    -2.41009   -0.02531   -0.77244
 28 O     2.41009   -0.02531   -0.77244
 29 O    -0.00000    0.00152   -0.15797
 30 O    -0.00000    0.00183    0.24624
 31 Sn   -0.00000    0.02234    0.88481
 32 Sn    0.00000   -0.02274    0.52037
 33 O    -0.95853    0.03158   -0.05169
 34 O     0.95853    0.03158   -0.05169
 35 O    -0.00000    0.00957   -0.47809
 36 O     0.00000   -0.00245    0.11695
 37 Sn    0.00000   -0.00349   -0.24242
 38 Sn   -0.00000    0.01696   -0.11464
 39 O     0.05138   -0.00317    0.05049
 40 O    -0.05138   -0.00317    0.05049
 41 O     0.00000   -0.01089    0.28560
 42 O    -0.00000    0.00175   -0.00880
 43 Sn   -0.00000    0.02821    0.13162
 44 Sn   -0.00000    0.14961   -2.12535
 45 O    -0.38549    0.55286    0.22232
 46 O     0.38549    0.55286    0.22232
 47 O     0.00000   -0.01310   -0.09446
 48 O     0.00000   -0.00168    1.35923
 49 Sn   -0.00000    0.00436   -2.25532
 50 Sn    0.00000   -0.01339    1.58190
 51 O    -2.40989    0.02555   -0.77207
 52 O     2.40989    0.02555   -0.77207
 53 O    -0.00000    0.01430   -0.09096
 54 O    -0.00000    0.01221    0.21890
 55 Sn    0.00000   -0.02175    0.88769
 56 Sn    0.00000   -0.10357    0.31633
 57 O    -0.96641   -0.03341   -0.03861
 58 O     0.96641   -0.03341   -0.03861
 59 O    -0.00000    0.01009   -0.49194
 60 O     0.00000   -0.00089    0.11909
 61 Sn   -0.00000    0.01121   -0.24772
 62 Sn    0.00000   -0.00921   -0.13272
 63 O     0.04161   -0.00216    0.05440
 64 O    -0.04161   -0.00216    0.05440
 65 O     0.00000   -0.05072    0.27022
 66 O     0.00000   -0.07890   -0.00342
 67 Sn    0.00000   -0.03487    0.23685
 68 Sn   -0.00000    0.49829   -0.33150
 69 O    -0.53700   -0.63448    0.49331
 70 O     0.53700   -0.63448    0.49331
 71 O     0.00000   -0.12170   -0.17669
 72 N    -0.00000    0.39143    0.14637
 73 N     0.00000   -0.21670    0.53626
 74 O    -0.00000    0.07957    0.01499
 75 O     0.00000   -0.52349   -0.14805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.248607   24.846777    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.852165   26.639623    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.846735   27.223884    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.456128   24.782614    ( 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  06:53:23  -2.73   +inf  -458.634329    3      1      
iter:   2  06:55:17  -3.59  -3.61  -458.625358    3      1      
iter:   3  06:57:13  -4.00  -3.68  -458.629825    3      1      
iter:   4  06:59:07  -4.04  -3.78  -458.623768    3      1      
iter:   5  07:01:01  -4.85  -4.11  -458.624324    3      1      
iter:   6  07:02:55  -4.78  -4.25  -458.624180    2      1      
iter:   7  07:04:51  -5.13  -4.35  -458.623618    2      1      
iter:   8  07:06:45  -5.68  -4.52  -458.623504    2      1      
iter:   9  07:08:41  -5.87  -4.66  -458.623673    2      1      
iter:  10  07:10:36  -6.39  -4.93  -458.623849    1      1      
iter:  11  07:12:31  -7.03  -5.00  -458.623710    2      1      
iter:  12  07:14:26  -7.39  -5.09  -458.623779    2      1      
iter:  13  07:16:20  -7.40  -5.19  -458.623754    2      1      

Converged after 13 iterations.

Dipole moment: (-61.866024, -42.647772, 0.385542) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.972977
Potential:     -769.615191
External:        +0.000000
XC:            -521.701094
Entropy (-ST):   -0.256806
Local:          +19.847956
--------------------------
Free energy:   -458.752157
Extrapolated:  -458.623754

Fermi level: -6.17668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.47171    0.21117
  0   322     -6.47124    0.21112
  0   323     -6.11023    0.07549
  0   324     -5.97461    0.02601

  1   321     -6.48444    0.42487
  1   322     -6.47223    0.42245
  1   323     -5.97448    0.05196
  1   324     -5.75705    0.00659



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.35796
  1 Sn   -0.00000    0.00146   -2.30063
  2 Sn   -0.00000    0.01379    1.58341
  3 O    -2.38752   -0.00033   -0.75211
  4 O     2.38752   -0.00033   -0.75211
  5 O     0.00000   -0.01516   -0.09429
  6 O     0.00000   -0.01469    0.21951
  7 Sn    0.00000   -0.00239    0.85303
  8 Sn   -0.00000    0.13590    0.36382
  9 O    -0.92052    0.01543    0.00389
 10 O     0.92052    0.01543    0.00389
 11 O    -0.00000    0.01904   -0.47908
 12 O    -0.00000    0.00382    0.12924
 13 Sn   -0.00000    0.01044   -0.20291
 14 Sn   -0.00000    0.00192   -0.10450
 15 O     0.04114    0.00318    0.03979
 16 O    -0.04114    0.00318    0.03979
 17 O    -0.00000    0.05414    0.23069
 18 O    -0.00000    0.07052    0.00501
 19 Sn   -0.00000    0.00988    0.33829
 20 Sn    0.00000   -0.30175   -0.57929
 21 O    -0.16882    0.06334    0.12094
 22 O     0.16882    0.06334    0.12094
 23 O    -0.00000    0.14724   -0.09903
 24 O    -0.00000    0.00005    1.31497
 25 Sn    0.00000   -0.00581   -2.25391
 26 Sn    0.00000   -0.00056    1.55848
 27 O    -2.40975   -0.02531   -0.77213
 28 O     2.40975   -0.02531   -0.77213
 29 O    -0.00000    0.00153   -0.15765
 30 O    -0.00000    0.00184    0.24650
 31 Sn   -0.00000    0.02236    0.88464
 32 Sn    0.00000   -0.02277    0.52039
 33 O    -0.95845    0.03158   -0.05167
 34 O     0.95845    0.03158   -0.05167
 35 O    -0.00000    0.00959   -0.47802
 36 O     0.00000   -0.00245    0.11690
 37 Sn    0.00000   -0.00353   -0.24218
 38 Sn   -0.00000    0.01684   -0.11439
 39 O     0.05136   -0.00325    0.05045
 40 O    -0.05136   -0.00325    0.05045
 41 O     0.00000   -0.01041    0.28540
 42 O    -0.00000    0.00265   -0.00929
 43 Sn   -0.00000    0.03007    0.13073
 44 Sn   -0.00000    0.13889   -2.11036
 45 O    -0.38062    0.55807    0.21627
 46 O     0.38062    0.55807    0.21627
 47 O     0.00000   -0.01261   -0.09474
 48 O     0.00000   -0.00169    1.35885
 49 Sn   -0.00000    0.00436   -2.25563
 50 Sn    0.00000   -0.01338    1.58180
 51 O    -2.40955    0.02555   -0.77176
 52 O     2.40955    0.02555   -0.77176
 53 O    -0.00000    0.01430   -0.09063
 54 O    -0.00000    0.01221    0.21916
 55 Sn    0.00000   -0.02176    0.88748
 56 Sn    0.00000   -0.10356    0.31624
 57 O    -0.96635   -0.03339   -0.03859
 58 O     0.96635   -0.03339   -0.03859
 59 O    -0.00000    0.01010   -0.49180
 60 O     0.00000   -0.00087    0.11920
 61 Sn   -0.00000    0.01088   -0.24799
 62 Sn    0.00000   -0.00925   -0.13334
 63 O     0.04168   -0.00206    0.05438
 64 O    -0.04168   -0.00206    0.05438
 65 O     0.00000   -0.05091    0.27066
 66 O     0.00000   -0.07924   -0.00362
 67 Sn    0.00000   -0.03591    0.23763
 68 Sn   -0.00000    0.50047   -0.33142
 69 O    -0.53872   -0.63672    0.49441
 70 O     0.53872   -0.63672    0.49441
 71 O     0.00000   -0.12170   -0.17703
 72 N    -0.00000    0.44400    0.04290
 73 N     0.00000   -0.18189    0.40609
 74 O    -0.00000    0.12810    0.22207
 75 O     0.00000   -0.68781   -0.15561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.242004   24.833517    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.827939   26.624648    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.823580   27.202638    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.448517   24.771229    ( 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  07:28:03  -2.31   +inf  -458.707634    3      1      
iter:   2  07:30:01  -3.17  -2.99  -458.621082    3      1      
iter:   3  07:31:55  -3.82  -3.13  -458.635443    3      1      
iter:   4  07:33:49  -3.73  -3.46  -458.609331    3      1      
iter:   5  07:35:43  -3.87  -3.57  -458.618352    3      1      
iter:   6  07:37:37  -4.28  -3.82  -458.618409    2      1      
iter:   7  07:39:31  -4.72  -3.99  -458.613524    2      1      
iter:   8  07:41:26  -5.11  -4.01  -458.615596    2      1      
iter:   9  07:43:21  -5.41  -4.21  -458.615654    2      1      
iter:  10  07:45:15  -5.60  -4.29  -458.616630    2      1      
iter:  11  07:47:09  -6.10  -4.57  -458.615993    2      1      
iter:  12  07:49:04  -6.41  -4.69  -458.616048    2      1      
iter:  13  07:50:58  -6.97  -4.85  -458.616145    2      1      
iter:  14  07:52:52  -7.10  -4.94  -458.616275    2      1      
iter:  15  07:54:45  -7.07  -5.17  -458.616092    2      1      
iter:  16  07:56:40  -7.54  -5.28  -458.616163    2      1      

Converged after 16 iterations.

Dipole moment: (-61.865802, -42.652528, 0.395216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.504507
Potential:     -770.004097
External:        +0.000000
XC:            -521.831974
Entropy (-ST):   -0.255344
Local:          +19.843072
--------------------------
Free energy:   -458.743835
Extrapolated:  -458.616163

Fermi level: -6.16876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.46399    0.21119
  0   322     -6.46352    0.21114
  0   323     -6.10218    0.07543
  0   324     -5.96531    0.02569

  1   321     -6.47686    0.42493
  1   322     -6.46452    0.42250
  1   323     -5.96517    0.05133
  1   324     -5.74904    0.00658



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.35809
  1 Sn   -0.00000    0.00146   -2.30071
  2 Sn   -0.00000    0.01379    1.58277
  3 O    -2.38807   -0.00033   -0.75291
  4 O     2.38807   -0.00033   -0.75291
  5 O     0.00000   -0.01516   -0.09504
  6 O     0.00000   -0.01471    0.21885
  7 Sn    0.00000   -0.00235    0.85328
  8 Sn   -0.00000    0.13593    0.36436
  9 O    -0.92062    0.01539    0.00359
 10 O     0.92062    0.01539    0.00359
 11 O    -0.00000    0.01902   -0.47941
 12 O    -0.00000    0.00382    0.12857
 13 Sn   -0.00000    0.01120   -0.20205
 14 Sn   -0.00000    0.00203   -0.10367
 15 O     0.04093    0.00288    0.03978
 16 O    -0.04093    0.00288    0.03978
 17 O    -0.00000    0.05331    0.22900
 18 O    -0.00000    0.06893    0.00566
 19 Sn   -0.00000    0.01015    0.33475
 20 Sn    0.00000   -0.29114   -0.57118
 21 O    -0.16786    0.06276    0.12091
 22 O     0.16786    0.06276    0.12091
 23 O    -0.00000    0.14745   -0.09564
 24 O    -0.00000    0.00005    1.31511
 25 Sn    0.00000   -0.00582   -2.25396
 26 Sn    0.00000   -0.00057    1.55784
 27 O    -2.41029   -0.02531   -0.77293
 28 O     2.41029   -0.02531   -0.77293
 29 O    -0.00000    0.00153   -0.15840
 30 O    -0.00000    0.00185    0.24585
 31 Sn   -0.00000    0.02236    0.88490
 32 Sn    0.00000   -0.02282    0.52084
 33 O    -0.95853    0.03160   -0.05198
 34 O     0.95853    0.03160   -0.05198
 35 O    -0.00000    0.00965   -0.47835
 36 O     0.00000   -0.00240    0.11650
 37 Sn    0.00000   -0.00398   -0.24074
 38 Sn   -0.00000    0.01647   -0.11388
 39 O     0.05109   -0.00310    0.05019
 40 O    -0.05109   -0.00310    0.05019
 41 O     0.00000   -0.00961    0.28340
 42 O    -0.00000    0.00422   -0.00896
 43 Sn   -0.00000    0.02940    0.12544
 44 Sn   -0.00000    0.13948   -2.14528
 45 O    -0.36947    0.56015    0.20290
 46 O     0.36947    0.56015    0.20290
 47 O     0.00000   -0.01269   -0.09168
 48 O     0.00000   -0.00166    1.35899
 49 Sn   -0.00000    0.00437   -2.25569
 50 Sn    0.00000   -0.01338    1.58115
 51 O    -2.41009    0.02555   -0.77257
 52 O     2.41009    0.02555   -0.77257
 53 O    -0.00000    0.01429   -0.09137
 54 O    -0.00000    0.01221    0.21850
 55 Sn    0.00000   -0.02180    0.88769
 56 Sn    0.00000   -0.10353    0.31663
 57 O    -0.96646   -0.03338   -0.03887
 58 O     0.96646   -0.03338   -0.03887
 59 O    -0.00000    0.01006   -0.49212
 60 O     0.00000   -0.00092    0.11903
 61 Sn   -0.00000    0.01056   -0.24780
 62 Sn    0.00000   -0.00899   -0.13316
 63 O     0.04149   -0.00190    0.05437
 64 O    -0.04149   -0.00190    0.05437
 65 O     0.00000   -0.05108    0.27112
 66 O     0.00000   -0.07946   -0.00256
 67 Sn    0.00000   -0.03572    0.23541
 68 Sn   -0.00000    0.50130   -0.33370
 69 O    -0.54029   -0.63896    0.49701
 70 O     0.54029   -0.63896    0.49701
 71 O     0.00000   -0.12170   -0.17603
 72 N    -0.00000    0.28050   -0.06743
 73 N     0.00000   -0.23447    0.28346
 74 O    -0.00000    0.27060    0.42910
 75 O     0.00000   -0.64499    0.00461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.256996   24.824506    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.796080   26.612220    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.784898   27.201197    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.458480   24.769739    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:03:48  -2.16   +inf  -458.698456    3      1      
iter:   2  08:05:41  -3.01  -2.96  -458.607803    3      1      
iter:   3  08:07:35  -3.62  -3.11  -458.624944    3      1      
iter:   4  08:09:29  -3.68  -3.42  -458.599228    3      1      
iter:   5  08:11:22  -3.82  -3.59  -458.605016    3      1      
iter:   6  08:13:17  -4.17  -3.76  -458.605743    3      1      
iter:   7  08:15:12  -4.51  -3.94  -458.599115    2      1      
iter:   8  08:17:05  -5.02  -3.90  -458.603056    2      1      
iter:   9  08:19:00  -5.30  -4.18  -458.602922    2      1      
iter:  10  08:20:56  -5.48  -4.26  -458.603938    3      1      
iter:  11  08:22:51  -6.11  -4.52  -458.603239    2      1      
iter:  12  08:24:46  -6.43  -4.65  -458.603668    2      1      
iter:  13  08:26:40  -6.85  -4.81  -458.603459    2      1      
iter:  14  08:28:34  -6.79  -4.92  -458.603381    2      1      
iter:  15  08:30:29  -7.29  -5.15  -458.603423    2      1      
iter:  16  08:32:24  -7.31  -5.22  -458.603411    2      1      
iter:  17  08:34:19  -7.79  -5.48  -458.603427    2      1      

Converged after 17 iterations.

Dipole moment: (-61.866250, -42.661907, 0.413898) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.054247
Potential:     -770.437653
External:        +0.000000
XC:            -521.934676
Entropy (-ST):   -0.253761
Local:          +19.841535
--------------------------
Free energy:   -458.730308
Extrapolated:  -458.603427

Fermi level: -6.15284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.44853    0.21124
  0   322     -6.44805    0.21119
  0   323     -6.08797    0.07629
  0   324     -5.94832    0.02545

  1   321     -6.46383    0.42547
  1   322     -6.44904    0.42259
  1   323     -5.94817    0.05084
  1   324     -5.73437    0.00667



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.35835
  1 Sn   -0.00000    0.00146   -2.30221
  2 Sn   -0.00000    0.01379    1.58165
  3 O    -2.38778   -0.00033   -0.75219
  4 O     2.38778   -0.00033   -0.75219
  5 O     0.00000   -0.01516   -0.09328
  6 O     0.00000   -0.01469    0.22090
  7 Sn    0.00000   -0.00239    0.85089
  8 Sn   -0.00000    0.13588    0.36101
  9 O    -0.92060    0.01544    0.00459
 10 O     0.92060    0.01544    0.00459
 11 O    -0.00000    0.01908   -0.47732
 12 O    -0.00000    0.00390    0.13132
 13 Sn   -0.00000    0.01032   -0.20573
 14 Sn   -0.00000    0.00170   -0.10715
 15 O     0.04135    0.00327    0.04067
 16 O    -0.04135    0.00327    0.04067
 17 O    -0.00000    0.05476    0.23362
 18 O    -0.00000    0.07068    0.00649
 19 Sn   -0.00000    0.00774    0.33756
 20 Sn    0.00000   -0.29858   -0.58177
 21 O    -0.16961    0.06436    0.12222
 22 O     0.16961    0.06436    0.12222
 23 O    -0.00000    0.14996   -0.09551
 24 O    -0.00000    0.00005    1.31537
 25 Sn    0.00000   -0.00581   -2.25547
 26 Sn    0.00000   -0.00056    1.55671
 27 O    -2.41001   -0.02531   -0.77221
 28 O     2.41001   -0.02531   -0.77221
 29 O    -0.00000    0.00153   -0.15664
 30 O    -0.00000    0.00183    0.24789
 31 Sn   -0.00000    0.02234    0.88248
 32 Sn    0.00000   -0.02276    0.51747
 33 O    -0.95854    0.03159   -0.05096
 34 O     0.95854    0.03159   -0.05096
 35 O    -0.00000    0.00958   -0.47623
 36 O     0.00000   -0.00247    0.11916
 37 Sn    0.00000   -0.00369   -0.24546
 38 Sn   -0.00000    0.01694   -0.11738
 39 O     0.05144   -0.00308    0.05142
 40 O    -0.05144   -0.00308    0.05142
 41 O     0.00000   -0.01078    0.28755
 42 O    -0.00000    0.00309   -0.00691
 43 Sn   -0.00000    0.02730    0.12350
 44 Sn   -0.00000    0.16784   -2.21716
 45 O    -0.37070    0.56542    0.20527
 46 O     0.37070    0.56542    0.20527
 47 O     0.00000   -0.01488   -0.08990
 48 O     0.00000   -0.00167    1.35925
 49 Sn   -0.00000    0.00436   -2.25720
 50 Sn    0.00000   -0.01338    1.58004
 51 O    -2.40981    0.02555   -0.77185
 52 O     2.40981    0.02555   -0.77185
 53 O    -0.00000    0.01430   -0.08961
 54 O    -0.00000    0.01221    0.22054
 55 Sn    0.00000   -0.02175    0.88535
 56 Sn    0.00000   -0.10356    0.31347
 57 O    -0.96643   -0.03341   -0.03787
 58 O     0.96643   -0.03341   -0.03787
 59 O    -0.00000    0.01008   -0.49006
 60 O     0.00000   -0.00092    0.12121
 61 Sn   -0.00000    0.01121   -0.25113
 62 Sn    0.00000   -0.00909   -0.13544
 63 O     0.04187   -0.00232    0.05536
 64 O    -0.04187   -0.00232    0.05536
 65 O     0.00000   -0.05113    0.27347
 66 O     0.00000   -0.07950   -0.00299
 67 Sn    0.00000   -0.03064    0.23474
 68 Sn   -0.00000    0.50218   -0.33760
 69 O    -0.53900   -0.63826    0.49653
 70 O     0.53900   -0.63826    0.49653
 71 O     0.00000   -0.12225   -0.17702
 72 N     0.00000   -0.27615   -0.08782
 73 N     0.00000   -0.07718    0.11953
 74 O    -0.00000    0.24319    0.61357
 75 O     0.00000   -0.37713    0.12522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.254320   24.827839    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.791328   26.612347    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.773112   27.217121    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.453309   24.763635    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:41:09  -2.84   +inf  -458.617515    3      1      
iter:   2  08:43:02  -3.59  -3.63  -458.606667    3      1      
iter:   3  08:44:57  -4.02  -3.71  -458.611799    2      1      
iter:   4  08:46:51  -4.22  -3.90  -458.608415    3      1      
iter:   5  08:48:45  -4.59  -4.15  -458.609902    2      1      
iter:   6  08:50:39  -4.89  -4.24  -458.609843    2      1      
iter:   7  08:52:34  -5.22  -4.31  -458.608806    2      1      
iter:   8  08:54:29  -5.43  -4.53  -458.608714    2      1      
iter:   9  08:56:23  -5.83  -4.71  -458.609306    2      1      
iter:  10  08:58:18  -6.51  -4.97  -458.609213    2      1      
iter:  11  09:00:13  -6.90  -5.01  -458.609240    2      1      
iter:  12  09:02:07  -7.10  -5.09  -458.609062    2      1      
iter:  13  09:04:03  -7.46  -5.27  -458.609153    2      1      

Converged after 13 iterations.

Dipole moment: (-61.866048, -42.659671, 0.407359) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.025301
Potential:     -770.423270
External:        +0.000000
XC:            -521.923358
Entropy (-ST):   -0.256971
Local:          +19.840659
--------------------------
Free energy:   -458.737639
Extrapolated:  -458.609153

Fermi level: -6.15846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.45384    0.21121
  0   322     -6.45336    0.21116
  0   323     -6.09289    0.07594
  0   324     -5.95661    0.02606

  1   321     -6.46909    0.42540
  1   322     -6.45435    0.42253
  1   323     -5.95645    0.05205
  1   324     -5.73948    0.00663



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.35803
  1 Sn   -0.00000    0.00146   -2.30144
  2 Sn   -0.00000    0.01379    1.58227
  3 O    -2.38778   -0.00033   -0.75231
  4 O     2.38778   -0.00033   -0.75231
  5 O     0.00000   -0.01516   -0.09371
  6 O     0.00000   -0.01470    0.22027
  7 Sn    0.00000   -0.00238    0.85195
  8 Sn   -0.00000    0.13589    0.36246
  9 O    -0.92057    0.01541    0.00429
 10 O     0.92057    0.01541    0.00429
 11 O    -0.00000    0.01906   -0.47814
 12 O    -0.00000    0.00389    0.13018
 13 Sn   -0.00000    0.01086   -0.20424
 14 Sn   -0.00000    0.00172   -0.10545
 15 O     0.04121    0.00308    0.04020
 16 O    -0.04121    0.00308    0.04020
 17 O    -0.00000    0.05399    0.23128
 18 O    -0.00000    0.06980    0.00636
 19 Sn   -0.00000    0.00865    0.33582
 20 Sn    0.00000   -0.29606   -0.57775
 21 O    -0.16887    0.06321    0.12185
 22 O     0.16887    0.06321    0.12185
 23 O    -0.00000    0.14921   -0.09524
 24 O    -0.00000    0.00005    1.31505
 25 Sn    0.00000   -0.00581   -2.25471
 26 Sn    0.00000   -0.00057    1.55734
 27 O    -2.41001   -0.02531   -0.77233
 28 O     2.41001   -0.02531   -0.77233
 29 O    -0.00000    0.00153   -0.15706
 30 O    -0.00000    0.00184    0.24727
 31 Sn   -0.00000    0.02234    0.88355
 32 Sn    0.00000   -0.02279    0.51881
 33 O    -0.95851    0.03161   -0.05127
 34 O     0.95851    0.03161   -0.05127
 35 O    -0.00000    0.00961   -0.47706
 36 O     0.00000   -0.00242    0.11820
 37 Sn    0.00000   -0.00409   -0.24361
 38 Sn   -0.00000    0.01666   -0.11622
 39 O     0.05127   -0.00295    0.05086
 40 O    -0.05127   -0.00295    0.05086
 41 O     0.00000   -0.01034    0.28571
 42 O    -0.00000    0.00353   -0.00673
 43 Sn   -0.00000    0.02683    0.12150
 44 Sn   -0.00000    0.16601   -2.23319
 45 O    -0.36893    0.56072    0.20481
 46 O     0.36893    0.56072    0.20481
 47 O     0.00000   -0.01436   -0.09009
 48 O     0.00000   -0.00167    1.35893
 49 Sn   -0.00000    0.00436   -2.25644
 50 Sn    0.00000   -0.01338    1.58066
 51 O    -2.40981    0.02555   -0.77197
 52 O     2.40981    0.02555   -0.77197
 53 O    -0.00000    0.01429   -0.09005
 54 O    -0.00000    0.01221    0.21992
 55 Sn    0.00000   -0.02176    0.88636
 56 Sn    0.00000   -0.10353    0.31480
 57 O    -0.96642   -0.03341   -0.03817
 58 O     0.96642   -0.03341   -0.03817
 59 O    -0.00000    0.01006   -0.49086
 60 O     0.00000   -0.00095    0.12034
 61 Sn   -0.00000    0.01109   -0.24989
 62 Sn    0.00000   -0.00888   -0.13445
 63 O     0.04171   -0.00226    0.05491
 64 O    -0.04171   -0.00226    0.05491
 65 O     0.00000   -0.05114    0.27242
 66 O     0.00000   -0.07942   -0.00292
 67 Sn    0.00000   -0.03170    0.23353
 68 Sn   -0.00000    0.50212   -0.33640
 69 O    -0.53899   -0.63725    0.49747
 70 O     0.53899   -0.63725    0.49747
 71 O     0.00000   -0.12221   -0.17652
 72 N     0.00000   -0.39329   -0.08041
 73 N    -0.00000    0.05027    0.27285
 74 O    -0.00000    0.16558    0.41688
 75 O     0.00000   -0.20622    0.19495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.256715   24.839670    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.797271   26.618659    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.762409   27.255662    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.454741   24.762016    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:30  -2.30   +inf  -458.599857    3      1      
iter:   2  09:14:25  -3.06  -3.29  -458.633134    3      1      
iter:   3  09:16:19  -3.50  -3.33  -458.616107    3      1      
iter:   4  09:18:14  -3.68  -3.71  -458.613314    3      1      
iter:   5  09:20:08  -3.99  -3.85  -458.617315    2      1      
iter:   6  09:22:02  -4.40  -3.87  -458.613592    2      1      
iter:   7  09:23:57  -4.82  -4.08  -458.618739    3      1      
iter:   8  09:25:53  -4.94  -3.92  -458.615111    2      1      
iter:   9  09:27:48  -5.37  -4.41  -458.614971    2      1      
iter:  10  09:29:44  -5.74  -4.62  -458.614669    2      1      
iter:  11  09:31:37  -6.24  -4.72  -458.614547    2      1      
iter:  12  09:33:33  -6.55  -4.90  -458.614627    2      1      
iter:  13  09:35:27  -6.80  -4.99  -458.614867    2      1      
iter:  14  09:37:22  -6.72  -5.15  -458.614532    2      1      
iter:  15  09:39:12  -7.13  -5.32  -458.614656    2      1      
iter:  16  09:40:59  -8.01  -5.49  -458.614617    1      1      

Converged after 16 iterations.

Dipole moment: (-61.865785, -42.653886, 0.392345) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.623116
Potential:     -770.125518
External:        +0.000000
XC:            -521.822442
Entropy (-ST):   -0.264144
Local:          +19.842299
--------------------------
Free energy:   -458.746689
Extrapolated:  -458.614617

Fermi level: -6.17116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.46627    0.21118
  0   322     -6.46579    0.21113
  0   323     -6.10450    0.07539
  0   324     -5.97528    0.02746

  1   321     -6.47902    0.42489
  1   322     -6.46680    0.42247
  1   323     -5.97513    0.05486
  1   324     -5.75138    0.00658



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35800
  1 Sn   -0.00000    0.00146   -2.30044
  2 Sn   -0.00000    0.01379    1.58338
  3 O    -2.38782   -0.00033   -0.75239
  4 O     2.38782   -0.00033   -0.75239
  5 O     0.00000   -0.01516   -0.09456
  6 O     0.00000   -0.01469    0.21920
  7 Sn    0.00000   -0.00237    0.85364
  8 Sn   -0.00000    0.13589    0.36446
  9 O    -0.92054    0.01541    0.00385
 10 O     0.92054    0.01541    0.00385
 11 O    -0.00000    0.01905   -0.47946
 12 O    -0.00000    0.00386    0.12877
 13 Sn   -0.00000    0.01092   -0.20220
 14 Sn   -0.00000    0.00181   -0.10334
 15 O     0.04102    0.00300    0.03957
 16 O    -0.04102    0.00300    0.03957
 17 O    -0.00000    0.05347    0.22932
 18 O    -0.00000    0.06962    0.00525
 19 Sn   -0.00000    0.00952    0.33545
 20 Sn    0.00000   -0.29911   -0.58016
 21 O    -0.16823    0.06263    0.12137
 22 O     0.16823    0.06263    0.12137
 23 O    -0.00000    0.14731   -0.09597
 24 O    -0.00000    0.00005    1.31502
 25 Sn    0.00000   -0.00581   -2.25372
 26 Sn    0.00000   -0.00056    1.55844
 27 O    -2.41005   -0.02531   -0.77241
 28 O     2.41005   -0.02531   -0.77241
 29 O    -0.00000    0.00153   -0.15791
 30 O    -0.00000    0.00184    0.24619
 31 Sn   -0.00000    0.02232    0.88526
 32 Sn    0.00000   -0.02278    0.52080
 33 O    -0.95848    0.03162   -0.05169
 34 O     0.95848    0.03162   -0.05169
 35 O    -0.00000    0.00963   -0.47834
 36 O     0.00000   -0.00237    0.11686
 37 Sn    0.00000   -0.00413   -0.24147
 38 Sn   -0.00000    0.01661   -0.11433
 39 O     0.05114   -0.00296    0.05026
 40 O    -0.05114   -0.00296    0.05026
 41 O     0.00000   -0.01032    0.28395
 42 O    -0.00000    0.00292   -0.00762
 43 Sn   -0.00000    0.02700    0.12249
 44 Sn   -0.00000    0.16063   -2.21792
 45 O    -0.37247    0.55077    0.21009
 46 O     0.37247    0.55077    0.21009
 47 O     0.00000   -0.01337   -0.09198
 48 O     0.00000   -0.00167    1.35890
 49 Sn   -0.00000    0.00436   -2.25545
 50 Sn    0.00000   -0.01338    1.58177
 51 O    -2.40985    0.02555   -0.77205
 52 O     2.40985    0.02555   -0.77205
 53 O    -0.00000    0.01429   -0.09090
 54 O    -0.00000    0.01220    0.21886
 55 Sn    0.00000   -0.02175    0.88809
 56 Sn    0.00000   -0.10353    0.31677
 57 O    -0.96639   -0.03341   -0.03859
 58 O     0.96639   -0.03341   -0.03859
 59 O    -0.00000    0.01005   -0.49216
 60 O     0.00000   -0.00096    0.11892
 61 Sn   -0.00000    0.01104   -0.24753
 62 Sn    0.00000   -0.00894   -0.13257
 63 O     0.04152   -0.00219    0.05435
 64 O    -0.04152   -0.00219    0.05435
 65 O     0.00000   -0.05087    0.27038
 66 O     0.00000   -0.07898   -0.00297
 67 Sn    0.00000   -0.03314    0.23244
 68 Sn   -0.00000    0.50004   -0.33388
 69 O    -0.53638   -0.63275    0.49510
 70 O     0.53638   -0.63275    0.49510
 71 O     0.00000   -0.12147   -0.17582
 72 N     0.00000   -0.26414   -0.03712
 73 N    -0.00000    0.03589    0.51091
 74 O     0.00000   -0.02052    0.07748
 75 O     0.00000   -0.12015    0.18035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.261568   24.842182    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.786842   26.611052    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.732251   27.281939    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.461112   24.765241    ( 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  09:44:49  -2.30   +inf  -458.583810    3      1      
iter:   2  09:46:43  -3.00  -3.12  -458.642001    4      1      
iter:   3  09:48:37  -3.48  -3.17  -458.609646    3      1      
iter:   4  09:50:31  -3.68  -3.60  -458.601245    3      1      
iter:   5  09:52:26  -3.92  -3.70  -458.607833    3      1      
iter:   6  09:54:20  -4.26  -3.93  -458.604520    2      1      
iter:   7  09:56:14  -4.86  -4.04  -458.606021    2      1      
iter:   8  09:58:09  -5.02  -4.12  -458.606609    3      1      
iter:   9  10:00:02  -5.56  -4.26  -458.606303    2      1      
iter:  10  10:01:58  -5.62  -4.41  -458.605619    2      1      
iter:  11  10:03:53  -6.29  -4.76  -458.605647    2      1      
iter:  12  10:05:47  -6.60  -4.84  -458.605502    2      1      
iter:  13  10:07:41  -6.50  -5.02  -458.605590    2      1      
iter:  14  10:09:35  -7.27  -4.98  -458.605569    2      1      
iter:  15  10:11:25  -7.42  -5.21  -458.605682    2      1      

Converged after 15 iterations.

Dipole moment: (-61.865704, -42.651270, 0.376373) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.151475
Potential:     -769.756120
External:        +0.000000
XC:            -521.708039
Entropy (-ST):   -0.270538
Local:          +19.842271
--------------------------
Free energy:   -458.740952
Extrapolated:  -458.605682

Fermi level: -6.18453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.47953    0.21117
  0   322     -6.47905    0.21112
  0   323     -6.11711    0.07502
  0   324     -5.99398    0.02878

  1   321     -6.49072    0.42458
  1   322     -6.48007    0.42245
  1   323     -5.99384    0.05748
  1   324     -5.76412    0.00654



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35807
  1 Sn   -0.00000    0.00146   -2.29954
  2 Sn   -0.00000    0.01379    1.58385
  3 O    -2.38823   -0.00033   -0.75286
  4 O     2.38823   -0.00033   -0.75286
  5 O     0.00000   -0.01515   -0.09508
  6 O     0.00000   -0.01468    0.21859
  7 Sn    0.00000   -0.00237    0.85428
  8 Sn   -0.00000    0.13588    0.36510
  9 O    -0.92057    0.01544    0.00356
 10 O     0.92057    0.01544    0.00356
 11 O    -0.00000    0.01907   -0.47997
 12 O    -0.00000    0.00384    0.12839
 13 Sn   -0.00000    0.01042   -0.20128
 14 Sn   -0.00000    0.00178   -0.10278
 15 O     0.04092    0.00312    0.03933
 16 O    -0.04092    0.00312    0.03933
 17 O    -0.00000    0.05371    0.22925
 18 O    -0.00000    0.07013    0.00464
 19 Sn   -0.00000    0.01006    0.33593
 20 Sn    0.00000   -0.30265   -0.58251
 21 O    -0.16832    0.06373    0.12110
 22 O     0.16832    0.06373    0.12110
 23 O    -0.00000    0.14650   -0.09799
 24 O    -0.00000    0.00004    1.31508
 25 Sn    0.00000   -0.00580   -2.25284
 26 Sn    0.00000   -0.00056    1.55890
 27 O    -2.41046   -0.02531   -0.77289
 28 O     2.41046   -0.02531   -0.77289
 29 O    -0.00000    0.00153   -0.15842
 30 O    -0.00000    0.00183    0.24558
 31 Sn   -0.00000    0.02232    0.88590
 32 Sn    0.00000   -0.02275    0.52151
 33 O    -0.95853    0.03161   -0.05196
 34 O     0.95853    0.03161   -0.05196
 35 O    -0.00000    0.00959   -0.47883
 36 O     0.00000   -0.00240    0.11638
 37 Sn    0.00000   -0.00383   -0.24082
 38 Sn   -0.00000    0.01679   -0.11348
 39 O     0.05116   -0.00312    0.05002
 40 O    -0.05116   -0.00312    0.05002
 41 O     0.00000   -0.01091    0.28339
 42 O    -0.00000    0.00201   -0.00915
 43 Sn   -0.00000    0.02783    0.12578
 44 Sn   -0.00000    0.16552   -2.19911
 45 O    -0.37612    0.54744    0.21316
 46 O     0.37612    0.54744    0.21316
 47 O     0.00000   -0.01325   -0.09490
 48 O     0.00000   -0.00168    1.35897
 49 Sn   -0.00000    0.00436   -2.25456
 50 Sn    0.00000   -0.01338    1.58224
 51 O    -2.41026    0.02555   -0.77252
 52 O     2.41026    0.02555   -0.77252
 53 O    -0.00000    0.01429   -0.09141
 54 O    -0.00000    0.01221    0.21824
 55 Sn    0.00000   -0.02174    0.88878
 56 Sn    0.00000   -0.10355    0.31751
 57 O    -0.96641   -0.03343   -0.03887
 58 O     0.96641   -0.03343   -0.03887
 59 O    -0.00000    0.01007   -0.49267
 60 O     0.00000   -0.00092    0.11829
 61 Sn   -0.00000    0.01126   -0.24631
 62 Sn    0.00000   -0.00906   -0.13145
 63 O     0.04147   -0.00216    0.05401
 64 O    -0.04147   -0.00216    0.05401
 65 O     0.00000   -0.05047    0.26893
 66 O     0.00000   -0.07847   -0.00334
 67 Sn    0.00000   -0.03438    0.23344
 68 Sn   -0.00000    0.49702   -0.33099
 69 O    -0.53417   -0.62954    0.49217
 70 O     0.53417   -0.62954    0.49217
 71 O     0.00000   -0.12072   -0.17569
 72 N     0.00000   -0.10474    0.04263
 73 N    -0.00000    0.08990    0.76306
 74 O     0.00000   -0.13484   -0.23361
 75 O     0.00000   -0.16354    0.13800

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.274456   24.850621    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.779228   26.608572    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.702748   27.308951    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.475817   24.773279    ( 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  10:15:17  -2.26   +inf  -458.581289    3      1      
iter:   2  10:17:10  -3.02  -3.30  -458.615458    3      1      
iter:   3  10:19:06  -3.48  -3.33  -458.596891    3      1      
iter:   4  10:21:01  -3.64  -3.69  -458.592092    3      1      
iter:   5  10:22:54  -3.90  -3.77  -458.598516    3      1      
iter:   6  10:24:48  -4.32  -3.85  -458.595357    2      1      
iter:   7  10:26:42  -4.72  -4.08  -458.597417    3      1      
iter:   8  10:28:38  -4.94  -4.04  -458.595985    2      1      
iter:   9  10:30:33  -5.30  -4.41  -458.595609    2      1      
iter:  10  10:32:29  -5.67  -4.60  -458.595068    2      1      
iter:  11  10:34:24  -6.20  -4.71  -458.595130    2      1      
iter:  12  10:36:20  -6.53  -4.86  -458.595105    2      1      
iter:  13  10:38:16  -6.86  -4.94  -458.595468    2      1      
iter:  14  10:40:12  -6.93  -4.96  -458.595219    2      1      
iter:  15  10:42:07  -7.13  -5.20  -458.595169    2      1      
iter:  16  10:43:57  -7.59  -5.39  -458.595177    2      1      

Converged after 16 iterations.

Dipole moment: (-61.865794, -42.651833, 0.373998) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.958328
Potential:     -769.608666
External:        +0.000000
XC:            -521.649238
Entropy (-ST):   -0.276844
Local:          +19.842821
--------------------------
Free energy:   -458.733599
Extrapolated:  -458.595177

Fermi level: -6.18655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.48136    0.21115
  0   322     -6.48088    0.21110
  0   323     -6.11917    0.07503
  0   324     -6.00138    0.03015

  1   321     -6.48975    0.42400
  1   322     -6.48189    0.42241
  1   323     -6.00124    0.06022
  1   324     -5.76621    0.00654



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35790
  1 Sn   -0.00000    0.00146   -2.29992
  2 Sn   -0.00000    0.01379    1.58386
  3 O    -2.38778   -0.00033   -0.75242
  4 O     2.38778   -0.00033   -0.75242
  5 O     0.00000   -0.01515   -0.09494
  6 O     0.00000   -0.01468    0.21875
  7 Sn    0.00000   -0.00240    0.85415
  8 Sn   -0.00000    0.13585    0.36509
  9 O    -0.92054    0.01548    0.00362
 10 O     0.92054    0.01548    0.00362
 11 O    -0.00000    0.01910   -0.47992
 12 O    -0.00000    0.00389    0.12863
 13 Sn   -0.00000    0.00954   -0.20149
 14 Sn   -0.00000    0.00162   -0.10342
 15 O     0.04101    0.00343    0.03938
 16 O    -0.04101    0.00343    0.03938
 17 O    -0.00000    0.05438    0.23078
 18 O    -0.00000    0.07123    0.00449
 19 Sn   -0.00000    0.00961    0.33745
 20 Sn    0.00000   -0.30871   -0.58947
 21 O    -0.16823    0.06479    0.12078
 22 O     0.16823    0.06479    0.12078
 23 O    -0.00000    0.14622   -0.10037
 24 O    -0.00000    0.00005    1.31492
 25 Sn    0.00000   -0.00581   -2.25320
 26 Sn    0.00000   -0.00056    1.55892
 27 O    -2.41001   -0.02531   -0.77243
 28 O     2.41001   -0.02531   -0.77243
 29 O    -0.00000    0.00152   -0.15829
 30 O    -0.00000    0.00182    0.24573
 31 Sn   -0.00000    0.02234    0.88575
 32 Sn    0.00000   -0.02270    0.52157
 33 O    -0.95851    0.03159   -0.05188
 34 O     0.95851    0.03159   -0.05188
 35 O    -0.00000    0.00953   -0.47878
 36 O     0.00000   -0.00245    0.11629
 37 Sn    0.00000   -0.00342   -0.24145
 38 Sn   -0.00000    0.01717   -0.11342
 39 O     0.05132   -0.00327    0.05025
 40 O    -0.05132   -0.00327    0.05025
 41 O     0.00000   -0.01188    0.28417
 42 O    -0.00000    0.00048   -0.00961
 43 Sn   -0.00000    0.02971    0.13135
 44 Sn   -0.00000    0.17143   -2.17888
 45 O    -0.38556    0.54838    0.22364
 46 O     0.38556    0.54838    0.22364
 47 O     0.00000   -0.01355   -0.09761
 48 O     0.00000   -0.00168    1.35879
 49 Sn   -0.00000    0.00437   -2.25492
 50 Sn    0.00000   -0.01339    1.58225
 51 O    -2.40981    0.02555   -0.77207
 52 O     2.40981    0.02555   -0.77207
 53 O    -0.00000    0.01430   -0.09128
 54 O    -0.00000    0.01221    0.21839
 55 Sn    0.00000   -0.02173    0.88866
 56 Sn    0.00000   -0.10358    0.31769
 57 O    -0.96636   -0.03345   -0.03882
 58 O     0.96636   -0.03345   -0.03882
 59 O    -0.00000    0.01010   -0.49264
 60 O     0.00000   -0.00091    0.11804
 61 Sn   -0.00000    0.01180   -0.24584
 62 Sn    0.00000   -0.00928   -0.13111
 63 O     0.04154   -0.00232    0.05400
 64 O    -0.04154   -0.00232    0.05400
 65 O     0.00000   -0.05001    0.26809
 66 O     0.00000   -0.07778   -0.00408
 67 Sn    0.00000   -0.03539    0.23529
 68 Sn   -0.00000    0.49372   -0.32998
 69 O    -0.53220   -0.62772    0.48943
 70 O     0.53220   -0.62772    0.48943
 71 O     0.00000   -0.12019   -0.17601
 72 N    -0.00000    0.01150    0.02536
 73 N     0.00000   -0.07447    0.79141
 74 O     0.00000   -0.06709   -0.24719
 75 O     0.00000   -0.23118    0.12416

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.287266   24.860051    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.772038   26.607210    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.674057   27.336821    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.490337   24.781159    ( 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  10:47:48  -2.29   +inf  -458.563196    3      1      
iter:   2  10:49:42  -3.01  -3.15  -458.616693    4      1      
iter:   3  10:51:37  -3.50  -3.18  -458.585944    3      1      
iter:   4  10:53:31  -3.71  -3.58  -458.575887    3      1      
iter:   5  10:55:25  -3.95  -3.58  -458.582529    3      1      
iter:   6  10:57:19  -4.27  -3.93  -458.580949    2      1      
iter:   7  10:59:13  -4.65  -4.03  -458.583040    3      1      
iter:   8  11:01:09  -4.94  -4.03  -458.583140    3      1      
iter:   9  11:03:02  -5.32  -4.24  -458.582410    2      1      
iter:  10  11:04:58  -5.51  -4.41  -458.581698    2      1      
iter:  11  11:06:51  -6.04  -4.71  -458.581623    2      1      
iter:  12  11:08:45  -6.47  -4.76  -458.581803    2      1      
iter:  13  11:10:40  -6.84  -4.94  -458.581689    2      1      
iter:  14  11:12:35  -7.14  -5.10  -458.581779    2      1      
iter:  15  11:14:30  -7.35  -5.16  -458.581802    2      1      
iter:  16  11:16:24  -7.60  -5.23  -458.581760    2      1      

Converged after 16 iterations.

Dipole moment: (-61.865900, -42.651125, 0.367672) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.606386
Potential:     -769.338783
External:        +0.000000
XC:            -521.552809
Entropy (-ST):   -0.283274
Local:          +19.845083
--------------------------
Free energy:   -458.723397
Extrapolated:  -458.581760

Fermi level: -6.19171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.48605    0.21110
  0   322     -6.47990    0.21043
  0   323     -6.12433    0.07503
  0   324     -6.01202    0.03161

  1   321     -6.48705    0.42241
  1   322     -6.48154    0.42123
  1   323     -6.01188    0.06314
  1   324     -5.77138    0.00655



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.35800
  1 Sn   -0.00000    0.00145   -2.29990
  2 Sn   -0.00000    0.01379    1.58378
  3 O    -2.38778   -0.00033   -0.75235
  4 O     2.38778   -0.00033   -0.75235
  5 O     0.00000   -0.01515   -0.09484
  6 O     0.00000   -0.01468    0.21885
  7 Sn    0.00000   -0.00243    0.85413
  8 Sn   -0.00000    0.13582    0.36492
  9 O    -0.92052    0.01551    0.00365
 10 O     0.92052    0.01551    0.00365
 11 O    -0.00000    0.01912   -0.47982
 12 O    -0.00000    0.00390    0.12888
 13 Sn   -0.00000    0.00871   -0.20157
 14 Sn   -0.00000    0.00151   -0.10406
 15 O     0.04108    0.00363    0.03942
 16 O    -0.04108    0.00363    0.03942
 17 O    -0.00000    0.05494    0.23215
 18 O    -0.00000    0.07228    0.00399
 19 Sn   -0.00000    0.00973    0.33936
 20 Sn    0.00000   -0.31466   -0.59431
 21 O    -0.16845    0.06601    0.12055
 22 O     0.16845    0.06601    0.12055
 23 O    -0.00000    0.14553   -0.10332
 24 O    -0.00000    0.00005    1.31502
 25 Sn    0.00000   -0.00581   -2.25319
 26 Sn    0.00000   -0.00056    1.55885
 27 O    -2.41001   -0.02531   -0.77237
 28 O     2.41001   -0.02531   -0.77237
 29 O    -0.00000    0.00151   -0.15820
 30 O    -0.00000    0.00181    0.24582
 31 Sn   -0.00000    0.02236    0.88571
 32 Sn    0.00000   -0.02266    0.52151
 33 O    -0.95851    0.03157   -0.05185
 34 O     0.95851    0.03157   -0.05185
 35 O    -0.00000    0.00948   -0.47873
 36 O     0.00000   -0.00250    0.11635
 37 Sn    0.00000   -0.00293   -0.24200
 38 Sn   -0.00000    0.01744   -0.11341
 39 O     0.05151   -0.00342    0.05039
 40 O    -0.05151   -0.00342    0.05039
 41 O     0.00000   -0.01276    0.28438
 42 O     0.00000   -0.00096   -0.01069
 43 Sn   -0.00000    0.03111    0.13830
 44 Sn   -0.00000    0.17514   -2.15442
 45 O    -0.39595    0.54894    0.23532
 46 O     0.39595    0.54894    0.23532
 47 O     0.00000   -0.01374   -0.10063
 48 O     0.00000   -0.00169    1.35890
 49 Sn   -0.00000    0.00437   -2.25490
 50 Sn    0.00000   -0.01339    1.58219
 51 O    -2.40981    0.02554   -0.77201
 52 O     2.40981    0.02554   -0.77201
 53 O    -0.00000    0.01431   -0.09119
 54 O    -0.00000    0.01222    0.21847
 55 Sn    0.00000   -0.02172    0.88864
 56 Sn    0.00000   -0.10359    0.31770
 57 O    -0.96633   -0.03347   -0.03882
 58 O     0.96633   -0.03347   -0.03882
 59 O    -0.00000    0.01013   -0.49260
 60 O     0.00000   -0.00088    0.11787
 61 Sn   -0.00000    0.01220   -0.24559
 62 Sn    0.00000   -0.00942   -0.13065
 63 O     0.04160   -0.00238    0.05389
 64 O    -0.04160   -0.00238    0.05389
 65 O     0.00000   -0.04956    0.26722
 66 O     0.00000   -0.07719   -0.00439
 67 Sn    0.00000   -0.03641    0.23752
 68 Sn   -0.00000    0.49088   -0.32814
 69 O    -0.53074   -0.62606    0.48722
 70 O     0.53074   -0.62606    0.48722
 71 O     0.00000   -0.11951   -0.17658
 72 N    -0.00000    0.13876   -0.00895
 73 N     0.00000   -0.10129    0.84939
 74 O     0.00000   -0.09081   -0.38729
 75 O     0.00000   -0.36512    0.06946

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.300971   24.868479    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.771758   26.608718    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.660738   27.348770    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.504859   24.788657    ( 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  11:21:14  -2.72   +inf  -458.592212    3      1      
iter:   2  11:23:07  -3.56  -3.42  -458.570256    3      1      
iter:   3  11:25:00  -4.07  -3.47  -458.578811    3      1      
iter:   4  11:26:55  -4.09  -3.74  -458.572404    3      1      
iter:   5  11:28:49  -4.36  -4.01  -458.575284    3      1      
iter:   6  11:30:44  -4.68  -4.12  -458.574787    2      1      
iter:   7  11:32:38  -5.10  -4.22  -458.573612    2      1      
iter:   8  11:34:34  -5.06  -4.37  -458.573415    3      1      
iter:   9  11:36:27  -5.53  -4.52  -458.573838    2      1      
iter:  10  11:38:23  -5.98  -4.79  -458.573980    1      1      
iter:  11  11:40:17  -6.60  -4.87  -458.573931    2      1      
iter:  12  11:42:11  -6.77  -4.98  -458.574167    2      1      
iter:  13  11:44:07  -7.23  -5.07  -458.573954    2      1      
iter:  14  11:46:00  -7.66  -5.16  -458.574041    2      1      

Converged after 14 iterations.

Dipole moment: (-61.866045, -42.654538, 0.380382) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.892494
Potential:     -769.567362
External:        +0.000000
XC:            -521.604413
Entropy (-ST):   -0.285724
Local:          +19.848102
--------------------------
Free energy:   -458.716903
Extrapolated:  -458.574041

Fermi level: -6.18096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.47561    0.21113
  0   322     -6.46174    0.20958
  0   323     -6.11431    0.07539
  0   324     -6.00359    0.03224

  1   321     -6.47661    0.42248
  1   322     -6.46339    0.41954
  1   323     -6.00344    0.06440
  1   324     -5.76120    0.00658



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.35811
  1 Sn   -0.00000    0.00145   -2.30062
  2 Sn   -0.00000    0.01379    1.58320
  3 O    -2.38765   -0.00032   -0.75228
  4 O     2.38765   -0.00032   -0.75228
  5 O     0.00000   -0.01514   -0.09449
  6 O     0.00000   -0.01467    0.21930
  7 Sn    0.00000   -0.00245    0.85320
  8 Sn   -0.00000    0.13580    0.36386
  9 O    -0.92056    0.01556    0.00380
 10 O     0.92056    0.01556    0.00380
 11 O    -0.00000    0.01915   -0.47923
 12 O    -0.00000    0.00395    0.12982
 13 Sn   -0.00000    0.00788   -0.20283
 14 Sn   -0.00000    0.00131   -0.10571
 15 O     0.04119    0.00396    0.03971
 16 O    -0.04119    0.00396    0.03971
 17 O    -0.00000    0.05566    0.23452
 18 O    -0.00000    0.07355    0.00394
 19 Sn   -0.00000    0.00900    0.34102
 20 Sn    0.00000   -0.31998   -0.60005
 21 O    -0.16875    0.06705    0.12064
 22 O     0.16875    0.06705    0.12064
 23 O    -0.00000    0.14552   -0.10449
 24 O    -0.00000    0.00005    1.31512
 25 Sn    0.00000   -0.00581   -2.25390
 26 Sn    0.00000   -0.00056    1.55827
 27 O    -2.40988   -0.02531   -0.77230
 28 O     2.40988   -0.02531   -0.77230
 29 O    -0.00000    0.00150   -0.15784
 30 O    -0.00000    0.00180    0.24626
 31 Sn   -0.00000    0.02237    0.88476
 32 Sn    0.00000   -0.02259    0.52053
 33 O    -0.95858    0.03154   -0.05169
 34 O     0.95858    0.03154   -0.05169
 35 O    -0.00000    0.00941   -0.47813
 36 O     0.00000   -0.00258    0.11697
 37 Sn    0.00000   -0.00239   -0.24397
 38 Sn   -0.00000    0.01785   -0.11465
 39 O     0.05165   -0.00363    0.05079
 40 O    -0.05165   -0.00363    0.05079
 41 O     0.00000   -0.01358    0.28588
 42 O     0.00000   -0.00229   -0.01119
 43 Sn   -0.00000    0.03150    0.14286
 44 Sn   -0.00000    0.17884   -2.14031
 45 O    -0.40469    0.55110    0.24499
 46 O     0.40469    0.55110    0.24499
 47 O     0.00000   -0.01435   -0.10093
 48 O     0.00000   -0.00166    1.35900
 49 Sn   -0.00000    0.00437   -2.25560
 50 Sn    0.00000   -0.01339    1.58161
 51 O    -2.40968    0.02555   -0.77194
 52 O     2.40968    0.02555   -0.77194
 53 O    -0.00000    0.01430   -0.09083
 54 O    -0.00000    0.01222    0.21890
 55 Sn    0.00000   -0.02171    0.88780
 56 Sn    0.00000   -0.10364    0.31680
 57 O    -0.96636   -0.03348   -0.03868
 58 O     0.96636   -0.03348   -0.03868
 59 O    -0.00000    0.01016   -0.49203
 60 O     0.00000   -0.00084    0.11830
 61 Sn   -0.00000    0.01252   -0.24631
 62 Sn    0.00000   -0.00963   -0.13134
 63 O     0.04172   -0.00251    0.05410
 64 O    -0.04172   -0.00251    0.05410
 65 O     0.00000   -0.04926    0.26746
 66 O     0.00000   -0.07684   -0.00493
 67 Sn    0.00000   -0.03546    0.23833
 68 Sn   -0.00000    0.48919   -0.32903
 69 O    -0.52926   -0.62483    0.48512
 70 O     0.52926   -0.62483    0.48512
 71 O     0.00000   -0.11903   -0.17648
 72 N    -0.00000    0.12231    0.02644
 73 N     0.00000   -0.35328    0.65276
 74 O    -0.00000    0.22673   -0.12332
 75 O     0.00000   -0.38733    0.07888

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.334221   24.890715    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.776389   26.615030    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.638333   27.377157    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.539626   24.808368    ( 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  11:54:06  -2.01   +inf  -458.607547    3      1      
iter:   2  11:55:59  -2.88  -3.11  -458.561511    3      1      
iter:   3  11:57:54  -3.40  -3.15  -458.576528    3      1      
iter:   4  11:59:47  -3.34  -3.38  -458.554910    3      1      
iter:   5  12:01:41  -3.67  -3.67  -458.560623    3      1      
iter:   6  12:03:35  -3.91  -3.79  -458.559990    2      1      
iter:   7  12:05:30  -4.47  -3.86  -458.556774    2      1      
iter:   8  12:07:25  -4.35  -4.02  -458.558793    3      1      
iter:   9  12:09:18  -4.97  -4.20  -458.556591    2      1      
iter:  10  12:11:13  -5.28  -4.31  -458.557740    3      1      
iter:  11  12:13:08  -5.92  -4.51  -458.557721    2      1      
iter:  12  12:15:02  -6.27  -4.57  -458.557582    2      1      
iter:  13  12:16:57  -6.45  -4.71  -458.557684    2      1      
iter:  14  12:18:50  -6.85  -4.81  -458.557840    2      1      
iter:  15  12:20:44  -7.11  -4.91  -458.557524    2      1      
iter:  16  12:22:38  -6.79  -4.98  -458.557774    2      1      
iter:  17  12:24:33  -7.03  -5.21  -458.557726    2      1      
iter:  18  12:26:28  -7.52  -5.41  -458.557731    2      1      

Converged after 18 iterations.

Dipole moment: (-61.866603, -42.659277, 0.402067) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.385661
Potential:     -769.970228
External:        +0.000000
XC:            -521.676461
Entropy (-ST):   -0.291497
Local:          +19.849046
--------------------------
Free energy:   -458.703480
Extrapolated:  -458.557731

Fermi level: -6.16271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.45770    0.21117
  0   322     -6.42748    0.20753
  0   323     -6.09760    0.07617
  0   324     -5.99096    0.03382

  1   321     -6.45868    0.42254
  1   322     -6.42915    0.41551
  1   323     -5.99082    0.06756
  1   324     -5.74406    0.00665



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35842
  1 Sn   -0.00000    0.00144   -2.30210
  2 Sn   -0.00000    0.01378    1.58184
  3 O    -2.38763   -0.00032   -0.75184
  4 O     2.38763   -0.00032   -0.75184
  5 O     0.00000   -0.01514   -0.09305
  6 O     0.00000   -0.01466    0.22107
  7 Sn    0.00000   -0.00253    0.85104
  8 Sn   -0.00000    0.13574    0.36071
  9 O    -0.92054    0.01563    0.00469
 10 O     0.92054    0.01563    0.00469
 11 O    -0.00000    0.01923   -0.47729
 12 O    -0.00000    0.00404    0.13242
 13 Sn   -0.00000    0.00607   -0.20600
 14 Sn   -0.00000    0.00089   -0.10973
 15 O     0.04155    0.00452    0.04060
 16 O    -0.04155    0.00452    0.04060
 17 O    -0.00000    0.05758    0.24037
 18 O    -0.00000    0.07660    0.00411
 19 Sn   -0.00000    0.00799    0.34631
 20 Sn    0.00000   -0.33526   -0.61585
 21 O    -0.17002    0.06937    0.12072
 22 O     0.17002    0.06937    0.12072
 23 O    -0.00000    0.14644   -0.11004
 24 O    -0.00000    0.00005    1.31543
 25 Sn    0.00000   -0.00580   -2.25538
 26 Sn    0.00000   -0.00056    1.55692
 27 O    -2.40986   -0.02531   -0.77185
 28 O     2.40986   -0.02531   -0.77185
 29 O    -0.00000    0.00149   -0.15640
 30 O    -0.00000    0.00178    0.24805
 31 Sn   -0.00000    0.02242    0.88256
 32 Sn    0.00000   -0.02251    0.51759
 33 O    -0.95859    0.03151   -0.05077
 34 O     0.95859    0.03151   -0.05077
 35 O    -0.00000    0.00930   -0.47624
 36 O     0.00000   -0.00269    0.11913
 37 Sn    0.00000   -0.00144   -0.24827
 38 Sn   -0.00000    0.01855   -0.11735
 39 O     0.05212   -0.00375    0.05209
 40 O    -0.05212   -0.00375    0.05209
 41 O     0.00000   -0.01542    0.29044
 42 O     0.00000   -0.00519   -0.01008
 43 Sn   -0.00000    0.03305    0.15402
 44 Sn   -0.00000    0.19173   -2.12470
 45 O    -0.42800    0.55882    0.27199
 46 O     0.42800    0.55882    0.27199
 47 O     0.00000   -0.01541   -0.10452
 48 O     0.00000   -0.00168    1.35930
 49 Sn   -0.00000    0.00437   -2.25708
 50 Sn    0.00000   -0.01339    1.58027
 51 O    -2.40966    0.02554   -0.77149
 52 O     2.40966    0.02554   -0.77149
 53 O    -0.00000    0.01431   -0.08940
 54 O    -0.00000    0.01223    0.22067
 55 Sn    0.00000   -0.02168    0.88561
 56 Sn    0.00000   -0.10367    0.31410
 57 O    -0.96630   -0.03353   -0.03783
 58 O     0.96630   -0.03353   -0.03783
 59 O    -0.00000    0.01020   -0.49016
 60 O     0.00000   -0.00082    0.11996
 61 Sn   -0.00000    0.01350   -0.24883
 62 Sn    0.00000   -0.00987   -0.13301
 63 O     0.04196   -0.00296    0.05486
 64 O    -0.04196   -0.00296    0.05486
 65 O     0.00000   -0.04884    0.26824
 66 O     0.00000   -0.07621   -0.00576
 67 Sn    0.00000   -0.03496    0.24222
 68 Sn   -0.00000    0.48618   -0.32954
 69 O    -0.52795   -0.62504    0.48221
 70 O     0.52795   -0.62504    0.48221
 71 O     0.00000   -0.11942   -0.17839
 72 N    -0.00000    0.28017   -0.10859
 73 N     0.00000   -0.79113    0.33737
 74 O    -0.00000    0.66729    0.24482
 75 O     0.00000   -0.50018    0.14732

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.366526   24.906757    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.786659   26.620228    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.639246   27.377427    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.570980   24.830046    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:34:53  -2.21   +inf  -458.684845    4      1      
iter:   2  12:36:46  -3.06  -2.81  -458.553289    4      1      
iter:   3  12:38:42  -3.68  -2.87  -458.575894    3      1      
iter:   4  12:40:36  -3.84  -3.22  -458.541993    3      1      
iter:   5  12:42:30  -3.76  -3.54  -458.540395    3      1      
iter:   6  12:44:24  -3.96  -3.72  -458.544187    3      1      
iter:   7  12:46:18  -4.42  -3.79  -458.540061    3      1      
iter:   8  12:48:13  -4.82  -3.97  -458.538727    2      1      
iter:   9  12:50:08  -4.85  -4.16  -458.537956    2      1      
iter:  10  12:52:02  -5.05  -4.22  -458.538192    3      1      
iter:  11  12:53:58  -5.64  -4.41  -458.538726    2      1      
iter:  12  12:55:54  -6.10  -4.56  -458.538952    2      1      
iter:  13  12:57:48  -6.51  -4.67  -458.538605    2      1      
iter:  14  12:59:43  -6.79  -4.81  -458.538875    2      1      
iter:  15  13:01:36  -7.22  -4.90  -458.538814    2      1      
iter:  16  13:03:32  -7.55  -5.08  -458.538881    2      1      

Converged after 16 iterations.

Dipole moment: (-61.867355, -42.669096, 0.443882) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.697680
Potential:     -771.000845
External:        +0.000000
XC:            -521.943652
Entropy (-ST):   -0.289749
Local:          +19.852811
--------------------------
Free energy:   -458.683755
Extrapolated:  -458.538881

Fermi level: -6.12724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.42336    0.21129
  0   322     -6.38505    0.20654
  0   323     -6.06536    0.07779
  0   324     -5.95521    0.03374

  1   321     -6.42433    0.42277
  1   322     -6.38674    0.41357
  1   323     -5.95506    0.06739
  1   324     -5.71097    0.00681



Forces in eV/Ang:
  0 O    -0.00000    0.00156    1.35888
  1 Sn   -0.00000    0.00144   -2.30518
  2 Sn   -0.00000    0.01378    1.57863
  3 O    -2.38814   -0.00032   -0.75137
  4 O     2.38814   -0.00032   -0.75137
  5 O     0.00000   -0.01512   -0.09052
  6 O     0.00000   -0.01465    0.22380
  7 Sn    0.00000   -0.00259    0.84672
  8 Sn   -0.00000    0.13568    0.35519
  9 O    -0.92059    0.01573    0.00593
 10 O     0.92059    0.01573    0.00593
 11 O    -0.00000    0.01933   -0.47395
 12 O    -0.00000    0.00417    0.13674
 13 Sn   -0.00000    0.00415   -0.21178
 14 Sn   -0.00000    0.00034   -0.11651
 15 O     0.04218    0.00526    0.04223
 16 O    -0.04218    0.00526    0.04223
 17 O    -0.00000    0.06015    0.24878
 18 O    -0.00000    0.08044    0.00462
 19 Sn   -0.00000    0.00516    0.35312
 20 Sn    0.00000   -0.35312   -0.63250
 21 O    -0.17188    0.07209    0.12179
 22 O     0.17188    0.07209    0.12179
 23 O    -0.00000    0.14924   -0.11260
 24 O    -0.00000    0.00005    1.31589
 25 Sn    0.00000   -0.00580   -2.25846
 26 Sn    0.00000   -0.00055    1.55372
 27 O    -2.41036   -0.02532   -0.77139
 28 O     2.41036   -0.02532   -0.77139
 29 O    -0.00000    0.00147   -0.15386
 30 O    -0.00000    0.00175    0.25075
 31 Sn   -0.00000    0.02244    0.87817
 32 Sn    0.00000   -0.02239    0.51229
 33 O    -0.95868    0.03144   -0.04951
 34 O     0.95868    0.03144   -0.04951
 35 O    -0.00000    0.00914   -0.47297
 36 O     0.00000   -0.00288    0.12279
 37 Sn    0.00000   -0.00025   -0.25591
 38 Sn   -0.00000    0.01949   -0.12301
 39 O     0.05275   -0.00399    0.05418
 40 O    -0.05275   -0.00399    0.05418
 41 O     0.00000   -0.01736    0.29768
 42 O     0.00000   -0.00803   -0.00871
 43 Sn   -0.00000    0.03203    0.16358
 44 Sn   -0.00000    0.20687   -2.12167
 45 O    -0.44759    0.56993    0.29461
 46 O     0.44759    0.56993    0.29461
 47 O     0.00000   -0.01804   -0.10262
 48 O     0.00000   -0.00165    1.35977
 49 Sn   -0.00000    0.00437   -2.26014
 50 Sn    0.00000   -0.01339    1.57708
 51 O    -2.41017    0.02555   -0.77104
 52 O     2.41017    0.02555   -0.77104
 53 O    -0.00000    0.01432   -0.08688
 54 O    -0.00000    0.01225    0.22335
 55 Sn    0.00000   -0.02165    0.88138
 56 Sn    0.00000   -0.10374    0.30900
 57 O    -0.96631   -0.03356   -0.03664
 58 O     0.96631   -0.03356   -0.03664
 59 O    -0.00000    0.01028   -0.48693
 60 O     0.00000   -0.00076    0.12312
 61 Sn   -0.00000    0.01431   -0.25390
 62 Sn    0.00000   -0.01022   -0.13706
 63 O     0.04249   -0.00345    0.05637
 64 O    -0.04249   -0.00345    0.05637
 65 O     0.00000   -0.04881    0.27166
 66 O     0.00000   -0.07617   -0.00650
 67 Sn    0.00000   -0.02971    0.24516
 68 Sn   -0.00000    0.48715   -0.33420
 69 O    -0.52658   -0.62643    0.48012
 70 O     0.52658   -0.62643    0.48012
 71 O     0.00000   -0.12005   -0.17968
 72 N    -0.00000    0.14482   -0.25854
 73 N     0.00000   -1.46267   -0.35418
 74 O    -0.00000    1.41381    1.03331
 75 O     0.00000   -0.41453    0.09003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.366127   24.902952    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.786782   26.617654    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.649845   27.367337    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.569058   24.827844    ( 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  13:15:14  -3.18   +inf  -458.540036    3      1      
iter:   2  13:17:07  -3.91  -3.56  -458.557504    3      1      
iter:   3  13:19:01  -4.36  -3.55  -458.547133    3      1      
iter:   4  13:20:55  -4.50  -3.97  -458.546106    3      1      
iter:   5  13:22:49  -4.87  -4.22  -458.547094    2      1      
iter:   6  13:24:43  -5.26  -4.23  -458.546664    2      1      
iter:   7  13:26:37  -5.52  -4.29  -458.546321    2      1      
iter:   8  13:28:32  -5.46  -4.54  -458.545916    3      1      
iter:   9  13:30:25  -5.91  -4.75  -458.545828    2      1      
iter:  10  13:32:21  -6.29  -4.89  -458.545798    2      1      
iter:  11  13:34:15  -6.68  -5.03  -458.545722    2      1      
iter:  12  13:36:09  -7.14  -5.18  -458.545791    2      1      
iter:  13  13:38:04  -7.51  -5.28  -458.545697    2      1      

Converged after 13 iterations.

Dipole moment: (-61.867479, -42.666895, 0.433380) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.500997
Potential:     -770.841446
External:        +0.000000
XC:            -521.910879
Entropy (-ST):   -0.288023
Local:          +19.849643
--------------------------
Free energy:   -458.689708
Extrapolated:  -458.545697

Fermi level: -6.13616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.43184    0.21124
  0   322     -6.39786    0.20710
  0   323     -6.07387    0.07758
  0   324     -5.96268    0.03333

  1   321     -6.43281    0.42268
  1   322     -6.39954    0.41467
  1   323     -5.96252    0.06656
  1   324     -5.71945    0.00678



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35950
  1 Sn   -0.00000    0.00144   -2.30482
  2 Sn   -0.00000    0.01378    1.57910
  3 O    -2.38771   -0.00032   -0.75120
  4 O     2.38771   -0.00032   -0.75120
  5 O     0.00000   -0.01513   -0.09044
  6 O     0.00000   -0.01465    0.22426
  7 Sn    0.00000   -0.00260    0.84671
  8 Sn   -0.00000    0.13566    0.35480
  9 O    -0.92058    0.01573    0.00620
 10 O     0.92058    0.01573    0.00620
 11 O    -0.00000    0.01933   -0.47372
 12 O    -0.00000    0.00415    0.13693
 13 Sn   -0.00000    0.00424   -0.21220
 14 Sn   -0.00000    0.00030   -0.11663
 15 O     0.04227    0.00522    0.04214
 16 O    -0.04227    0.00522    0.04214
 17 O    -0.00000    0.06002    0.24850
 18 O    -0.00000    0.08017    0.00480
 19 Sn   -0.00000    0.00593    0.35352
 20 Sn    0.00000   -0.35110   -0.63073
 21 O    -0.17269    0.07251    0.12166
 22 O     0.17269    0.07251    0.12166
 23 O    -0.00000    0.14974   -0.11507
 24 O    -0.00000    0.00005    1.31652
 25 Sn    0.00000   -0.00579   -2.25812
 26 Sn    0.00000   -0.00055    1.55419
 27 O    -2.40993   -0.02531   -0.77122
 28 O     2.40993   -0.02531   -0.77122
 29 O    -0.00000    0.00147   -0.15380
 30 O    -0.00000    0.00176    0.25121
 31 Sn   -0.00000    0.02244    0.87812
 32 Sn    0.00000   -0.02240    0.51191
 33 O    -0.95866    0.03145   -0.04926
 34 O     0.95866    0.03145   -0.04926
 35 O    -0.00000    0.00916   -0.47274
 36 O     0.00000   -0.00287    0.12320
 37 Sn    0.00000   -0.00018   -0.25641
 38 Sn   -0.00000    0.01940   -0.12343
 39 O     0.05276   -0.00393    0.05402
 40 O    -0.05276   -0.00393    0.05402
 41 O     0.00000   -0.01725    0.29679
 42 O     0.00000   -0.00764   -0.00872
 43 Sn   -0.00000    0.03172    0.16385
 44 Sn   -0.00000    0.20831   -2.13362
 45 O    -0.44901    0.57278    0.29644
 46 O     0.44901    0.57278    0.29644
 47 O     0.00000   -0.01836   -0.10396
 48 O     0.00000   -0.00168    1.36039
 49 Sn   -0.00000    0.00436   -2.25980
 50 Sn    0.00000   -0.01339    1.57755
 51 O    -2.40974    0.02554   -0.77087
 52 O     2.40974    0.02554   -0.77087
 53 O    -0.00000    0.01432   -0.08681
 54 O    -0.00000    0.01225    0.22381
 55 Sn    0.00000   -0.02164    0.88130
 56 Sn    0.00000   -0.10371    0.30861
 57 O    -0.96631   -0.03356   -0.03638
 58 O     0.96631   -0.03356   -0.03638
 59 O    -0.00000    0.01027   -0.48669
 60 O     0.00000   -0.00074    0.12346
 61 Sn   -0.00000    0.01418   -0.25479
 62 Sn    0.00000   -0.01009   -0.13736
 63 O     0.04255   -0.00347    0.05624
 64 O    -0.04255   -0.00347    0.05624
 65 O     0.00000   -0.04884    0.27166
 66 O     0.00000   -0.07634   -0.00685
 67 Sn    0.00000   -0.03010    0.24665
 68 Sn   -0.00000    0.48782   -0.33283
 69 O    -0.52916   -0.62909    0.48299
 70 O     0.52916   -0.62909    0.48299
 71 O     0.00000   -0.12039   -0.18145
 72 N     0.00000   -0.02590   -0.25234
 73 N     0.00000   -1.15467   -0.13893
 74 O    -0.00000    1.15373    0.88397
 75 O     0.00000   -0.32644    0.11295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.355947   24.897030    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.794271   26.617689    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.683506   27.345729    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.555986   24.818647    ( 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  13:43:25  -2.28   +inf  -458.565897    3      1      
iter:   2  13:45:19  -3.08  -3.31  -458.579505    2      1      
iter:   3  13:47:12  -3.51  -3.38  -458.563573    3      1      
iter:   4  13:49:05  -3.71  -3.57  -458.564616    3      1      
iter:   5  13:51:01  -3.96  -3.83  -458.561385    3      1      
iter:   6  13:52:55  -4.21  -3.95  -458.560365    3      1      
iter:   7  13:54:50  -4.68  -4.03  -458.560570    3      1      
iter:   8  13:56:45  -5.01  -4.26  -458.561371    2      1      
iter:   9  13:58:41  -5.21  -4.32  -458.560039    3      1      
iter:  10  14:00:37  -5.36  -4.38  -458.560933    2      1      
iter:  11  14:02:32  -5.82  -4.70  -458.560711    2      1      
iter:  12  14:04:27  -6.37  -4.81  -458.560686    2      1      
iter:  13  14:06:21  -6.85  -4.85  -458.560779    2      1      
iter:  14  14:08:16  -6.89  -4.95  -458.560722    2      1      
iter:  15  14:10:11  -6.93  -5.10  -458.560900    2      1      
iter:  16  14:12:06  -7.02  -5.16  -458.560769    2      1      
iter:  17  14:14:01  -7.90  -5.47  -458.560813    2      1      

Converged after 17 iterations.

Dipole moment: (-61.867328, -42.660736, 0.408816) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.081566
Potential:     -770.496692
External:        +0.000000
XC:            -521.854538
Entropy (-ST):   -0.283947
Local:          +19.850824
--------------------------
Free energy:   -458.702787
Extrapolated:  -458.560813

Fermi level: -6.15653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.45203    0.21122
  0   322     -6.42824    0.20845
  0   323     -6.09349    0.07721
  0   324     -5.97922    0.03226

  1   321     -6.45300    0.42265
  1   322     -6.42989    0.41733
  1   323     -5.97907    0.06443
  1   324     -5.73929    0.00675



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.35960
  1 Sn   -0.00000    0.00144   -2.30429
  2 Sn   -0.00000    0.01378    1.57973
  3 O    -2.38765   -0.00032   -0.75104
  4 O     2.38765   -0.00032   -0.75104
  5 O     0.00000   -0.01514   -0.09075
  6 O     0.00000   -0.01465    0.22374
  7 Sn    0.00000   -0.00257    0.84777
  8 Sn   -0.00000    0.13568    0.35627
  9 O    -0.92053    0.01569    0.00602
 10 O     0.92053    0.01569    0.00602
 11 O    -0.00000    0.01930   -0.47441
 12 O    -0.00000    0.00412    0.13584
 13 Sn   -0.00000    0.00501   -0.21064
 14 Sn   -0.00000    0.00046   -0.11469
 15 O     0.04222    0.00495    0.04184
 16 O    -0.04222    0.00495    0.04184
 17 O    -0.00000    0.05924    0.24602
 18 O    -0.00000    0.07895    0.00435
 19 Sn   -0.00000    0.00714    0.35269
 20 Sn    0.00000   -0.34496   -0.62217
 21 O    -0.17230    0.07142    0.12163
 22 O     0.17230    0.07142    0.12163
 23 O    -0.00000    0.14928   -0.11386
 24 O    -0.00000    0.00005    1.31661
 25 Sn    0.00000   -0.00579   -2.25759
 26 Sn    0.00000   -0.00055    1.55481
 27 O    -2.40988   -0.02531   -0.77105
 28 O     2.40988   -0.02531   -0.77105
 29 O    -0.00000    0.00148   -0.15411
 30 O    -0.00000    0.00177    0.25069
 31 Sn   -0.00000    0.02242    0.87920
 32 Sn    0.00000   -0.02244    0.51330
 33 O    -0.95860    0.03147   -0.04945
 34 O     0.95860    0.03147   -0.04945
 35 O    -0.00000    0.00921   -0.47341
 36 O     0.00000   -0.00282    0.12236
 37 Sn    0.00000   -0.00062   -0.25437
 38 Sn   -0.00000    0.01905   -0.12216
 39 O     0.05264   -0.00382    0.05355
 40 O    -0.05264   -0.00382    0.05355
 41 O     0.00000   -0.01634    0.29445
 42 O     0.00000   -0.00630   -0.00938
 43 Sn   -0.00000    0.03042    0.16111
 44 Sn   -0.00000    0.20073   -2.14743
 45 O    -0.44193    0.57064    0.28893
 46 O     0.44193    0.57064    0.28893
 47 O     0.00000   -0.01793   -0.10238
 48 O     0.00000   -0.00167    1.36048
 49 Sn   -0.00000    0.00437   -2.25927
 50 Sn    0.00000   -0.01339    1.57816
 51 O    -2.40968    0.02554   -0.77070
 52 O     2.40968    0.02554   -0.77070
 53 O    -0.00000    0.01432   -0.08712
 54 O    -0.00000    0.01224    0.22330
 55 Sn    0.00000   -0.02165    0.88235
 56 Sn    0.00000   -0.10368    0.30990
 57 O    -0.96628   -0.03354   -0.03654
 58 O     0.96628   -0.03354   -0.03654
 59 O    -0.00000    0.01024   -0.48735
 60 O     0.00000   -0.00077    0.12281
 61 Sn   -0.00000    0.01379   -0.25374
 62 Sn    0.00000   -0.00992   -0.13660
 63 O     0.04251   -0.00331    0.05600
 64 O    -0.04251   -0.00331    0.05600
 65 O     0.00000   -0.04912    0.27130
 66 O     0.00000   -0.07675   -0.00684
 67 Sn    0.00000   -0.03042    0.24605
 68 Sn   -0.00000    0.49009   -0.33114
 69 O    -0.53071   -0.62996    0.48530
 70 O     0.53071   -0.62996    0.48530
 71 O     0.00000   -0.12053   -0.18127
 72 N     0.00000   -0.20831   -0.28269
 73 N     0.00000   -0.63180    0.12199
 74 O    -0.00000    0.73857    0.57870
 75 O     0.00000   -0.21010    0.13575

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.336251   24.888229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.801554   26.617649    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.715856   27.322202    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.534964   24.807206    ( 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  14:18:09  -2.19   +inf  -458.581270    3      1      
iter:   2  14:20:05  -3.02  -3.34  -458.592115    3      1      
iter:   3  14:21:58  -3.47  -3.43  -458.578540    3      1      
iter:   4  14:23:54  -3.65  -3.54  -458.580406    3      1      
iter:   5  14:25:48  -3.85  -3.80  -458.576536    3      1      
iter:   6  14:27:43  -4.08  -3.93  -458.576099    2      1      
iter:   7  14:29:37  -4.71  -4.02  -458.576526    3      1      
iter:   8  14:31:32  -5.00  -4.21  -458.577194    2      1      
iter:   9  14:33:26  -5.09  -4.28  -458.575612    3      1      
iter:  10  14:35:23  -5.43  -4.43  -458.576494    2      1      
iter:  11  14:37:17  -5.82  -4.68  -458.576434    2      1      
iter:  12  14:39:12  -6.30  -4.79  -458.576424    2      1      
iter:  13  14:41:06  -6.33  -4.83  -458.576358    2      1      
iter:  14  14:43:03  -7.10  -5.13  -458.576403    2      1      
iter:  15  14:44:58  -7.19  -5.26  -458.576441    2      1      
iter:  16  14:46:54  -7.39  -5.42  -458.576450    2      1      
iter:  17  14:48:44  -8.12  -5.54  -458.576437    2      1      

Converged after 17 iterations.

Dipole moment: (-61.866994, -42.654370, 0.385104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.686331
Potential:     -770.171220
External:        +0.000000
XC:            -521.800679
Entropy (-ST):   -0.280034
Local:          +19.849150
--------------------------
Free energy:   -458.716454
Extrapolated:  -458.576437

Fermi level: -6.17660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.47166    0.21118
  0   322     -6.46055    0.20995
  0   323     -6.11208    0.07646
  0   324     -5.99547    0.03122

  1   321     -6.47264    0.42256
  1   322     -6.46216    0.42027
  1   323     -5.99532    0.06236
  1   324     -5.75819    0.00667



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.35950
  1 Sn   -0.00000    0.00144   -2.30320
  2 Sn   -0.00000    0.01378    1.58056
  3 O    -2.38782   -0.00032   -0.75159
  4 O     2.38782   -0.00032   -0.75159
  5 O     0.00000   -0.01514   -0.09202
  6 O     0.00000   -0.01466    0.22233
  7 Sn    0.00000   -0.00252    0.84945
  8 Sn   -0.00000    0.13573    0.35855
  9 O    -0.92056    0.01563    0.00535
 10 O     0.92056    0.01563    0.00535
 11 O    -0.00000    0.01924   -0.47588
 12 O    -0.00000    0.00405    0.13392
 13 Sn   -0.00000    0.00629   -0.20827
 14 Sn   -0.00000    0.00079   -0.11164
 15 O     0.04191    0.00449    0.04120
 16 O    -0.04191    0.00449    0.04120
 17 O    -0.00000    0.05800    0.24205
 18 O    -0.00000    0.07706    0.00402
 19 Sn   -0.00000    0.00831    0.34966
 20 Sn    0.00000   -0.33504   -0.61193
 21 O    -0.17121    0.06961    0.12105
 22 O     0.17121    0.06961    0.12105
 23 O    -0.00000    0.14857   -0.11168
 24 O    -0.00000    0.00005    1.31651
 25 Sn    0.00000   -0.00580   -2.25649
 26 Sn    0.00000   -0.00055    1.55564
 27 O    -2.41005   -0.02531   -0.77161
 28 O     2.41005   -0.02531   -0.77161
 29 O    -0.00000    0.00149   -0.15538
 30 O    -0.00000    0.00178    0.24929
 31 Sn   -0.00000    0.02240    0.88093
 32 Sn    0.00000   -0.02252    0.51544
 33 O    -0.95860    0.03150   -0.05013
 34 O     0.95860    0.03150   -0.05013
 35 O    -0.00000    0.00930   -0.47485
 36 O     0.00000   -0.00273    0.12078
 37 Sn    0.00000   -0.00138   -0.25098
 38 Sn   -0.00000    0.01849   -0.11981
 39 O     0.05232   -0.00364    0.05268
 40 O    -0.05232   -0.00364    0.05268
 41 O     0.00000   -0.01495    0.29165
 42 O     0.00000   -0.00436   -0.00973
 43 Sn   -0.00000    0.02980    0.15477
 44 Sn   -0.00000    0.18921   -2.15617
 45 O    -0.42972    0.56634    0.27484
 46 O     0.42972    0.56634    0.27484
 47 O     0.00000   -0.01670   -0.10144
 48 O     0.00000   -0.00167    1.36038
 49 Sn   -0.00000    0.00437   -2.25819
 50 Sn    0.00000   -0.01339    1.57899
 51 O    -2.40985    0.02554   -0.77126
 52 O     2.40985    0.02554   -0.77126
 53 O    -0.00000    0.01431   -0.08838
 54 O    -0.00000    0.01223    0.22191
 55 Sn    0.00000   -0.02168    0.88400
 56 Sn    0.00000   -0.10365    0.31189
 57 O    -0.96633   -0.03352   -0.03718
 58 O     0.96633   -0.03352   -0.03718
 59 O    -0.00000    0.01020   -0.48877
 60 O     0.00000   -0.00080    0.12159
 61 Sn   -0.00000    0.01320   -0.25185
 62 Sn    0.00000   -0.00972   -0.13513
 63 O     0.04225   -0.00301    0.05549
 64 O    -0.04225   -0.00301    0.05549
 65 O     0.00000   -0.04954    0.27061
 66 O     0.00000   -0.07729   -0.00603
 67 Sn    0.00000   -0.03180    0.24418
 68 Sn   -0.00000    0.49222   -0.33017
 69 O    -0.53221   -0.63090    0.48729
 70 O     0.53221   -0.63090    0.48729
 71 O     0.00000   -0.12079   -0.18094
 72 N     0.00000   -0.28994   -0.25774
 73 N     0.00000   -0.23001    0.38234
 74 O    -0.00000    0.32323    0.30612
 75 O     0.00000   -0.15479    0.20031

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.319255   24.885774    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.812968   26.617718    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.742807   27.311287    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.517717   24.801225    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:52:37  -2.40   +inf  -458.576837    3      1      
iter:   2  14:54:31  -3.22  -3.12  -458.621494    3      1      
iter:   3  14:56:25  -3.75  -3.17  -458.590845    3      1      
iter:   4  14:58:20  -3.88  -3.57  -458.583613    3      1      
iter:   5  15:00:14  -4.15  -3.72  -458.589872    3      1      
iter:   6  15:02:08  -4.42  -3.74  -458.581986    3      1      
iter:   7  15:04:03  -4.89  -3.98  -458.586239    3      1      
iter:   8  15:05:58  -4.88  -3.95  -458.583840    3      1      
iter:   9  15:07:54  -5.24  -4.31  -458.583976    2      1      
iter:  10  15:09:47  -5.41  -4.44  -458.583351    3      1      
iter:  11  15:11:44  -5.85  -4.58  -458.583303    2      1      
iter:  12  15:13:38  -6.18  -4.73  -458.583387    2      1      
iter:  13  15:15:35  -6.74  -4.87  -458.583690    2      1      
iter:  14  15:17:31  -7.10  -4.94  -458.583413    2      1      
iter:  15  15:19:25  -7.04  -4.95  -458.583482    2      1      
iter:  16  15:21:21  -7.30  -5.14  -458.583504    2      1      
iter:  17  15:23:11  -7.34  -5.26  -458.583589    2      1      
iter:  18  15:24:59  -8.07  -5.36  -458.583602    2      1      

Converged after 18 iterations.

Dipole moment: (-61.866671, -42.645477, 0.352809) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.110034
Potential:     -769.697776
External:        +0.000000
XC:            -521.704045
Entropy (-ST):   -0.279512
Local:          +19.847941
--------------------------
Free energy:   -458.723358
Extrapolated:  -458.583602

Fermi level: -6.20377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.49828    0.21112
  0   322     -6.49483    0.21075
  0   323     -6.13770    0.07569
  0   324     -6.02172    0.03097

  1   321     -6.49928    0.42245
  1   322     -6.49642    0.42184
  1   323     -6.02158    0.06187
  1   324     -5.78419    0.00659



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35929
  1 Sn   -0.00000    0.00145   -2.30206
  2 Sn   -0.00000    0.01378    1.58163
  3 O    -2.38778   -0.00032   -0.75169
  4 O     2.38778   -0.00032   -0.75169
  5 O     0.00000   -0.01514   -0.09302
  6 O     0.00000   -0.01467    0.22100
  7 Sn    0.00000   -0.00248    0.85134
  8 Sn   -0.00000    0.13577    0.36118
  9 O    -0.92051    0.01558    0.00467
 10 O     0.92051    0.01558    0.00467
 11 O    -0.00000    0.01919   -0.47749
 12 O    -0.00000    0.00398    0.13182
 13 Sn   -0.00000    0.00728   -0.20558
 14 Sn   -0.00000    0.00111   -0.10858
 15 O     0.04167    0.00412    0.04043
 16 O    -0.04167    0.00412    0.04043
 17 O    -0.00000    0.05693    0.23799
 18 O    -0.00000    0.07555    0.00310
 19 Sn   -0.00000    0.00975    0.34779
 20 Sn    0.00000   -0.32884   -0.60239
 21 O    -0.17011    0.06784    0.11998
 22 O     0.17011    0.06784    0.11998
 23 O    -0.00000    0.14740   -0.11114
 24 O    -0.00000    0.00005    1.31631
 25 Sn    0.00000   -0.00581   -2.25536
 26 Sn    0.00000   -0.00056    1.55671
 27 O    -2.41001   -0.02531   -0.77170
 28 O     2.41001   -0.02531   -0.77170
 29 O    -0.00000    0.00150   -0.15637
 30 O    -0.00000    0.00179    0.24796
 31 Sn   -0.00000    0.02239    0.88286
 32 Sn    0.00000   -0.02258    0.51798
 33 O    -0.95853    0.03153   -0.05082
 34 O     0.95853    0.03153   -0.05082
 35 O    -0.00000    0.00938   -0.47645
 36 O     0.00000   -0.00264    0.11891
 37 Sn    0.00000   -0.00197   -0.24744
 38 Sn   -0.00000    0.01804   -0.11715
 39 O     0.05209   -0.00354    0.05170
 40 O    -0.05209   -0.00354    0.05170
 41 O     0.00000   -0.01379    0.28892
 42 O     0.00000   -0.00290   -0.01080
 43 Sn   -0.00000    0.03033    0.15152
 44 Sn   -0.00000    0.17563   -2.14349
 45 O    -0.42147    0.56137    0.26461
 46 O     0.42147    0.56137    0.26461
 47 O     0.00000   -0.01534   -0.10249
 48 O     0.00000   -0.00167    1.36018
 49 Sn   -0.00000    0.00437   -2.25706
 50 Sn    0.00000   -0.01339    1.58005
 51 O    -2.40981    0.02555   -0.77134
 52 O     2.40981    0.02555   -0.77134
 53 O    -0.00000    0.01431   -0.08937
 54 O    -0.00000    0.01223    0.22059
 55 Sn    0.00000   -0.02170    0.88587
 56 Sn    0.00000   -0.10363    0.31430
 57 O    -0.96629   -0.03349   -0.03784
 58 O     0.96629   -0.03349   -0.03784
 59 O    -0.00000    0.01017   -0.49033
 60 O     0.00000   -0.00082    0.12006
 61 Sn   -0.00000    0.01271   -0.24951
 62 Sn    0.00000   -0.00960   -0.13350
 63 O     0.04206   -0.00273    0.05481
 64 O    -0.04206   -0.00273    0.05481
 65 O     0.00000   -0.04985    0.26922
 66 O     0.00000   -0.07769   -0.00598
 67 Sn    0.00000   -0.03452    0.24363
 68 Sn   -0.00000    0.49385   -0.32721
 69 O    -0.53322   -0.63133    0.48801
 70 O     0.53322   -0.63133    0.48801
 71 O     0.00000   -0.12085   -0.18103
 72 N     0.00000   -0.26567   -0.24427
 73 N    -0.00000    0.09564    0.72234
 74 O     0.00000   -0.04381   -0.07866
 75 O     0.00000   -0.11826    0.16768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.300179   24.883244    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.829776   26.619632    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.778208   27.292665    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.499244   24.795605    ( 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  15:28:53  -2.19   +inf  -458.589280    3      1      
iter:   2  15:30:49  -3.05  -3.43  -458.603887    2      1      
iter:   3  15:32:43  -3.53  -3.47  -458.593998    3      1      
iter:   4  15:34:39  -3.68  -3.64  -458.595296    3      1      
iter:   5  15:36:33  -3.93  -3.85  -458.592093    3      1      
iter:   6  15:38:26  -4.21  -4.00  -458.591071    3      1      
iter:   7  15:40:22  -4.79  -4.13  -458.592104    2      1      
iter:   8  15:42:16  -5.16  -4.29  -458.592777    2      1      
iter:   9  15:44:12  -5.31  -4.36  -458.591139    3      1      
iter:  10  15:46:05  -5.62  -4.44  -458.592049    2      1      
iter:  11  15:48:01  -6.08  -4.72  -458.591911    2      1      
iter:  12  15:49:56  -6.62  -4.82  -458.591944    2      1      
iter:  13  15:51:52  -6.51  -4.85  -458.591990    2      1      
iter:  14  15:53:47  -7.11  -5.18  -458.591990    1      1      
iter:  15  15:55:43  -7.35  -5.33  -458.592024    2      1      
iter:  16  15:57:38  -7.58  -5.40  -458.592005    2      1      

Converged after 16 iterations.

Dipole moment: (-61.866347, -42.637898, 0.329002) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.806737
Potential:     -769.439708
External:        +0.000000
XC:            -521.669298
Entropy (-ST):   -0.277710
Local:          +19.849120
--------------------------
Free energy:   -458.730860
Extrapolated:  -458.592005

Fermi level: -6.22400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.51836    0.21110
  0   322     -6.51789    0.21105
  0   323     -6.15633    0.07489
  0   324     -6.04000    0.03046

  1   321     -6.52678    0.42392
  1   322     -6.51890    0.42232
  1   323     -6.03987    0.06084
  1   324     -5.80314    0.00651



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35924
  1 Sn   -0.00000    0.00145   -2.30086
  2 Sn   -0.00000    0.01379    1.58255
  3 O    -2.38803   -0.00033   -0.75226
  4 O     2.38803   -0.00033   -0.75226
  5 O     0.00000   -0.01515   -0.09429
  6 O     0.00000   -0.01468    0.21955
  7 Sn    0.00000   -0.00245    0.85306
  8 Sn   -0.00000    0.13582    0.36352
  9 O    -0.92051    0.01552    0.00399
 10 O     0.92051    0.01552    0.00399
 11 O    -0.00000    0.01913   -0.47900
 12 O    -0.00000    0.00390    0.12983
 13 Sn   -0.00000    0.00845   -0.20305
 14 Sn   -0.00000    0.00146   -0.10562
 15 O     0.04135    0.00369    0.03977
 16 O    -0.04135    0.00369    0.03977
 17 O    -0.00000    0.05566    0.23400
 18 O    -0.00000    0.07379    0.00280
 19 Sn   -0.00000    0.01131    0.34499
 20 Sn    0.00000   -0.32089   -0.59278
 21 O    -0.16894    0.06603    0.11916
 22 O     0.16894    0.06603    0.11916
 23 O    -0.00000    0.14628   -0.11011
 24 O    -0.00000    0.00005    1.31625
 25 Sn    0.00000   -0.00581   -2.25415
 26 Sn    0.00000   -0.00056    1.55762
 27 O    -2.41026   -0.02531   -0.77227
 28 O     2.41026   -0.02531   -0.77227
 29 O    -0.00000    0.00151   -0.15765
 30 O    -0.00000    0.00181    0.24653
 31 Sn   -0.00000    0.02238    0.88462
 32 Sn    0.00000   -0.02266    0.52025
 33 O    -0.95850    0.03155   -0.05152
 34 O     0.95850    0.03155   -0.05152
 35 O    -0.00000    0.00946   -0.47795
 36 O     0.00000   -0.00255    0.11717
 37 Sn    0.00000   -0.00259   -0.24386
 38 Sn   -0.00000    0.01750   -0.11463
 39 O     0.05177   -0.00341    0.05080
 40 O    -0.05177   -0.00341    0.05080
 41 O     0.00000   -0.01244    0.28601
 42 O     0.00000   -0.00121   -0.01143
 43 Sn   -0.00000    0.03071    0.14813
 44 Sn   -0.00000    0.15865   -2.12251
 45 O    -0.41274    0.55742    0.25447
 46 O     0.41274    0.55742    0.25447
 47 O     0.00000   -0.01391   -0.10266
 48 O     0.00000   -0.00167    1.36013
 49 Sn   -0.00000    0.00437   -2.25585
 50 Sn    0.00000   -0.01339    1.58096
 51 O    -2.41006    0.02555   -0.77191
 52 O     2.41006    0.02555   -0.77191
 53 O    -0.00000    0.01430   -0.09064
 54 O    -0.00000    0.01222    0.21917
 55 Sn    0.00000   -0.02173    0.88754
 56 Sn    0.00000   -0.10359    0.31638
 57 O    -0.96632   -0.03346   -0.03850
 58 O     0.96632   -0.03346   -0.03850
 59 O    -0.00000    0.01014   -0.49180
 60 O     0.00000   -0.00084    0.11873
 61 Sn   -0.00000    0.01208   -0.24743
 62 Sn    0.00000   -0.00944   -0.13205
 63 O     0.04178   -0.00241    0.05424
 64 O    -0.04178   -0.00241    0.05424
 65 O     0.00000   -0.05017    0.26823
 66 O     0.00000   -0.07811   -0.00534
 67 Sn    0.00000   -0.03719    0.24314
 68 Sn   -0.00000    0.49563   -0.32506
 69 O    -0.53509   -0.63283    0.48994
 70 O     0.53509   -0.63283    0.48994
 71 O     0.00000   -0.12104   -0.18096
 72 N     0.00000   -0.15616   -0.18124
 73 N    -0.00000    0.27570    0.92536
 74 O     0.00000   -0.26177   -0.20363
 75 O     0.00000   -0.16497    0.03265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.275177   24.880184    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.849124   26.623188    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.810677   27.279213    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.475351   24.782185    ( 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  16:02:06  -2.15   +inf  -458.614554    3      1      
iter:   2  16:04:01  -3.03  -3.36  -458.598902    3      1      
iter:   3  16:05:55  -3.57  -3.44  -458.606484    2      1      
iter:   4  16:07:49  -3.51  -3.59  -458.599108    3      1      
iter:   5  16:09:43  -4.15  -3.86  -458.599863    2      1      
iter:   6  16:11:38  -4.25  -3.95  -458.598143    2      1      
iter:   7  16:13:33  -4.41  -4.11  -458.599166    3      1      
iter:   8  16:15:28  -5.16  -4.24  -458.599640    2      1      
iter:   9  16:17:22  -5.36  -4.44  -458.599565    2      1      
iter:  10  16:19:18  -5.84  -4.58  -458.599382    2      1      
iter:  11  16:21:14  -6.40  -4.68  -458.599042    2      1      
iter:  12  16:23:10  -6.69  -4.77  -458.599150    2      1      
iter:  13  16:25:06  -6.68  -4.85  -458.599078    2      1      
iter:  14  16:27:01  -7.01  -4.95  -458.599142    2      1      
iter:  15  16:28:57  -7.39  -5.06  -458.599061    2      1      
iter:  16  16:30:52  -7.40  -5.26  -458.599138    2      1      

Converged after 16 iterations.

Dipole moment: (-61.865650, -42.630459, 0.312268) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +812.672208
Potential:     -769.311938
External:        +0.000000
XC:            -521.669460
Entropy (-ST):   -0.277921
Local:          +19.849011
--------------------------
Free energy:   -458.738099
Extrapolated:  -458.599138

Fermi level: -6.23835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.53227    0.21106
  0   322     -6.53179    0.21100
  0   323     -6.16872    0.07392
  0   324     -6.05385    0.03032

  1   321     -6.53955    0.42361
  1   322     -6.53282    0.42223
  1   323     -6.05373    0.06058
  1   324     -5.81606    0.00642



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.35861
  1 Sn   -0.00000    0.00146   -2.29885
  2 Sn   -0.00000    0.01379    1.58433
  3 O    -2.38814   -0.00033   -0.75315
  4 O     2.38814   -0.00033   -0.75315
  5 O     0.00000   -0.01515   -0.09645
  6 O     0.00000   -0.01469    0.21710
  7 Sn    0.00000   -0.00238    0.85591
  8 Sn   -0.00000    0.13588    0.36748
  9 O    -0.92054    0.01544    0.00275
 10 O     0.92054    0.01544    0.00275
 11 O    -0.00000    0.01904   -0.48156
 12 O    -0.00000    0.00381    0.12653
 13 Sn   -0.00000    0.01018   -0.19883
 14 Sn   -0.00000    0.00190   -0.10098
 15 O     0.04082    0.00304    0.03862
 16 O    -0.04082    0.00304    0.03862
 17 O    -0.00000    0.05340    0.22751
 18 O    -0.00000    0.07073    0.00213
 19 Sn   -0.00000    0.01337    0.33929
 20 Sn    0.00000   -0.30677   -0.57857
 21 O    -0.16683    0.06305    0.11819
 22 O     0.16683    0.06305    0.11819
 23 O    -0.00000    0.14387   -0.10630
 24 O    -0.00000    0.00005    1.31562
 25 Sn    0.00000   -0.00582   -2.25212
 26 Sn    0.00000   -0.00056    1.55939
 27 O    -2.41037   -0.02531   -0.77317
 28 O     2.41037   -0.02531   -0.77317
 29 O    -0.00000    0.00152   -0.15981
 30 O    -0.00000    0.00183    0.24409
 31 Sn   -0.00000    0.02236    0.88750
 32 Sn    0.00000   -0.02275    0.52405
 33 O    -0.95849    0.03160   -0.05278
 34 O     0.95849    0.03160   -0.05278
 35 O    -0.00000    0.00960   -0.48047
 36 O     0.00000   -0.00241    0.11433
 37 Sn    0.00000   -0.00344   -0.23827
 38 Sn   -0.00000    0.01675   -0.11088
 39 O     0.05118   -0.00323    0.04921
 40 O    -0.05118   -0.00323    0.04921
 41 O     0.00000   -0.01050    0.28062
 42 O    -0.00000    0.00124   -0.01238
 43 Sn   -0.00000    0.03068    0.14125
 44 Sn   -0.00000    0.13236   -2.10080
 45 O    -0.39869    0.54776    0.23840
 46 O     0.39869    0.54776    0.23840
 47 O     0.00000   -0.01162   -0.10113
 48 O     0.00000   -0.00167    1.35950
 49 Sn   -0.00000    0.00437   -2.25384
 50 Sn    0.00000   -0.01338    1.58271
 51 O    -2.41017    0.02555   -0.77281
 52 O     2.41017    0.02555   -0.77281
 53 O    -0.00000    0.01429   -0.09279
 54 O    -0.00000    0.01221    0.21674
 55 Sn    0.00000   -0.02177    0.89036
 56 Sn    0.00000   -0.10355    0.31993
 57 O    -0.96637   -0.03342   -0.03969
 58 O     0.96637   -0.03342   -0.03969
 59 O    -0.00000    0.01008   -0.49427
 60 O     0.00000   -0.00089    0.11642
 61 Sn   -0.00000    0.01110   -0.24385
 62 Sn    0.00000   -0.00918   -0.12972
 63 O     0.04131   -0.00195    0.05319
 64 O    -0.04131   -0.00195    0.05319
 65 O     0.00000   -0.05044    0.26638
 66 O     0.00000   -0.07846   -0.00430
 67 Sn    0.00000   -0.04041    0.23964
 68 Sn   -0.00000    0.49650   -0.32314
 69 O    -0.53619   -0.63260    0.49163
 70 O     0.53619   -0.63260    0.49163
 71 O     0.00000   -0.12078   -0.17873
 72 N    -0.00000    0.04918   -0.12194
 73 N    -0.00000    0.16753    0.98277
 74 O     0.00000   -0.30717   -0.36099
 75 O     0.00000   -0.19291   -0.00478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.270187   24.881624    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.857734   26.620871    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.814711   27.276839    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.472479   24.778150    ( 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  16:40:02  -3.44   +inf  -458.618512    3      1      
iter:   2  16:41:56  -4.11  -3.39  -458.587862    3      1      
iter:   3  16:43:51  -4.67  -3.41  -458.597504    3      1      
iter:   4  16:45:44  -4.70  -3.87  -458.592319    3      1      
iter:   5  16:47:38  -4.99  -3.96  -458.596201    3      1      
iter:   6  16:49:33  -5.41  -4.18  -458.595525    2      1      
iter:   7  16:51:27  -5.54  -4.32  -458.594163    3      1      
iter:   8  16:53:23  -5.80  -4.38  -458.594896    2      1      
iter:   9  16:55:17  -6.01  -4.59  -458.595109    2      1      
iter:  10  16:57:14  -6.48  -4.84  -458.595242    2      1      
iter:  11  16:59:08  -6.95  -4.91  -458.595227    2      1      
iter:  12  17:01:03  -7.40  -5.07  -458.595248    2      1      

Converged after 12 iterations.

Dipole moment: (-61.865318, -42.628724, 0.312970) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.008519
Potential:     -769.555123
External:        +0.000000
XC:            -521.759133
Entropy (-ST):   -0.280780
Local:          +19.850878
--------------------------
Free energy:   -458.735638
Extrapolated:  -458.595248

Fermi level: -6.23784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.53160    0.21104
  0   322     -6.53113    0.21099
  0   323     -6.16764    0.07364
  0   324     -6.05532    0.03085

  1   321     -6.53717    0.42323
  1   322     -6.53215    0.42220
  1   323     -6.05520    0.06163
  1   324     -5.81527    0.00640



Forces in eV/Ang:
  0 O    -0.00000    0.00158    1.35762
  1 Sn   -0.00000    0.00146   -2.29781
  2 Sn   -0.00000    0.01379    1.58586
  3 O    -2.38780   -0.00033   -0.75292
  4 O     2.38780   -0.00033   -0.75292
  5 O     0.00000   -0.01516   -0.09711
  6 O     0.00000   -0.01470    0.21608
  7 Sn    0.00000   -0.00235    0.85738
  8 Sn   -0.00000    0.13592    0.36955
  9 O    -0.92047    0.01541    0.00231
 10 O     0.92047    0.01541    0.00231
 11 O    -0.00000    0.01901   -0.48273
 12 O    -0.00000    0.00375    0.12507
 13 Sn   -0.00000    0.01073   -0.19673
 14 Sn   -0.00000    0.00213   -0.09874
 15 O     0.04055    0.00287    0.03811
 16 O    -0.04055    0.00287    0.03811
 17 O    -0.00000    0.05260    0.22499
 18 O    -0.00000    0.06961    0.00183
 19 Sn   -0.00000    0.01369    0.33643
 20 Sn    0.00000   -0.30109   -0.57382
 21 O    -0.16595    0.06166    0.11802
 22 O     0.16595    0.06166    0.11802
 23 O    -0.00000    0.14226   -0.10371
 24 O    -0.00000    0.00005    1.31463
 25 Sn    0.00000   -0.00583   -2.25108
 26 Sn    0.00000   -0.00056    1.56092
 27 O    -2.41003   -0.02530   -0.77294
 28 O     2.41003   -0.02530   -0.77294
 29 O    -0.00000    0.00153   -0.16046
 30 O    -0.00000    0.00184    0.24307
 31 Sn   -0.00000    0.02234    0.88905
 32 Sn    0.00000   -0.02277    0.52606
 33 O    -0.95841    0.03160   -0.05322
 34 O     0.95841    0.03160   -0.05322
 35 O    -0.00000    0.00963   -0.48164
 36 O     0.00000   -0.00236    0.11281
 37 Sn    0.00000   -0.00383   -0.23531
 38 Sn   -0.00000    0.01654   -0.10890
 39 O     0.05095   -0.00322    0.04860
 40 O    -0.05095   -0.00322    0.04860
 41 O     0.00000   -0.00991    0.27865
 42 O    -0.00000    0.00193   -0.01244
 43 Sn   -0.00000    0.03123    0.13804
 44 Sn   -0.00000    0.12077   -2.08762
 45 O    -0.39306    0.54278    0.23157
 46 O     0.39306    0.54278    0.23157
 47 O     0.00000   -0.01025   -0.10040
 48 O     0.00000   -0.00167    1.35851
 49 Sn   -0.00000    0.00438   -2.25281
 50 Sn    0.00000   -0.01339    1.58425
 51 O    -2.40983    0.02554   -0.77257
 52 O     2.40983    0.02554   -0.77257
 53 O    -0.00000    0.01429   -0.09344
 54 O    -0.00000    0.01221    0.21574
 55 Sn    0.00000   -0.02178    0.89186
 56 Sn    0.00000   -0.10356    0.32187
 57 O    -0.96632   -0.03339   -0.04012
 58 O     0.96632   -0.03339   -0.04012
 59 O    -0.00000    0.01008   -0.49542
 60 O     0.00000   -0.00089    0.11519
 61 Sn   -0.00000    0.01087   -0.24147
 62 Sn    0.00000   -0.00920   -0.12825
 63 O     0.04107   -0.00179    0.05274
 64 O    -0.04107   -0.00179    0.05274
 65 O     0.00000   -0.05032    0.26512
 66 O     0.00000   -0.07822   -0.00393
 67 Sn    0.00000   -0.04177    0.23700
 68 Sn   -0.00000    0.49522   -0.32247
 69 O    -0.53492   -0.63044    0.48975
 70 O     0.53492   -0.63044    0.48975
 71 O     0.00000   -0.12043   -0.17641
 72 N    -0.00000    0.24049   -0.17640
 73 N     0.00000   -0.20299    0.87238
 74 O    -0.00000    0.01704   -0.20117
 75 O     0.00000   -0.27224    0.00321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.261923   24.877181    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.870060   26.612033    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.824490   27.263071    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.467366   24.768524    ( 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  17:16:50  -2.81   +inf  -458.623485    2      1      
iter:   2  17:18:36  -3.63  -3.21  -458.576323    3      1      
iter:   3  17:20:23  -4.21  -3.24  -458.588864    3      1      
iter:   4  17:22:10  -4.26  -3.69  -458.579584    3      1      
iter:   5  17:23:57  -4.60  -3.71  -458.585681    3      1      
iter:   6  17:25:45  -5.05  -3.98  -458.585418    2      1      
iter:   7  17:27:33  -5.12  -4.15  -458.581582    3      1      
iter:   8  17:29:21  -5.38  -4.10  -458.583647    2      1      
iter:   9  17:31:08  -5.79  -4.41  -458.583890    2      1      
iter:  10  17:32:56  -6.13  -4.58  -458.584157    2      1      
iter:  11  17:34:44  -6.61  -4.76  -458.584064    2      1      
iter:  12  17:36:31  -7.01  -4.88  -458.584099    2      1      
iter:  13  17:38:18  -7.45  -5.03  -458.584093    2      1      

Converged after 13 iterations.

Dipole moment: (-61.864742, -42.625819, 0.311042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +813.535910
Potential:     -769.926459
External:        +0.000000
XC:            -521.901590
Entropy (-ST):   -0.284120
Local:          +19.850107
--------------------------
Free energy:   -458.726153
Extrapolated:  -458.584093

Fermi level: -6.23986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.53316    0.21099
  0   322     -6.53268    0.21094
  0   323     -6.16830    0.07297
  0   324     -6.05955    0.03144

  1   321     -6.53621    0.42262
  1   322     -6.53372    0.42210
  1   323     -6.05944    0.06282
  1   324     -5.81637    0.00634



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.35688
  1 Sn   -0.00000    0.00146   -2.29629
  2 Sn   -0.00000    0.01379    1.58767
  3 O    -2.38780   -0.00033   -0.75317
  4 O     2.38780   -0.00033   -0.75317
  5 O     0.00000   -0.01516   -0.09834
  6 O     0.00000   -0.01470    0.21443
  7 Sn    0.00000   -0.00232    0.85958
  8 Sn   -0.00000    0.13597    0.37267
  9 O    -0.92043    0.01537    0.00151
 10 O     0.92043    0.01537    0.00151
 11 O    -0.00000    0.01895   -0.48457
 12 O    -0.00000    0.00370    0.12269
 13 Sn   -0.00000    0.01164   -0.19345
 14 Sn   -0.00000    0.00242   -0.09530
 15 O     0.04012    0.00256    0.03730
 16 O    -0.04012    0.00256    0.03730
 17 O    -0.00000    0.05109    0.22081
 18 O    -0.00000    0.06736    0.00185
 19 Sn   -0.00000    0.01479    0.33122
 20 Sn    0.00000   -0.28964   -0.56636
 21 O    -0.16471    0.06024    0.11780
 22 O     0.16471    0.06024    0.11780
 23 O    -0.00000    0.14029   -0.10065
 24 O    -0.00000    0.00005    1.31390
 25 Sn    0.00000   -0.00583   -2.24955
 26 Sn    0.00000   -0.00057    1.56274
 27 O    -2.41003   -0.02530   -0.77318
 28 O     2.41003   -0.02530   -0.77318
 29 O    -0.00000    0.00154   -0.16167
 30 O    -0.00000    0.00185    0.24143
 31 Sn   -0.00000    0.02234    0.89130
 32 Sn    0.00000   -0.02283    0.52908
 33 O    -0.95835    0.03162   -0.05402
 34 O     0.95835    0.03162   -0.05402
 35 O    -0.00000    0.00969   -0.48346
 36 O     0.00000   -0.00228    0.11054
 37 Sn    0.00000   -0.00438   -0.23086
 38 Sn   -0.00000    0.01615   -0.10584
 39 O     0.05050   -0.00318    0.04752
 40 O    -0.05050   -0.00318    0.04752
 41 O     0.00000   -0.00895    0.27413
 42 O    -0.00000    0.00326   -0.01286
 43 Sn   -0.00000    0.03223    0.13295
 44 Sn   -0.00000    0.10875   -2.07371
 45 O    -0.38325    0.53721    0.21955
 46 O     0.38325    0.53721    0.21955
 47 O     0.00000   -0.00872   -0.09949
 48 O     0.00000   -0.00166    1.35777
 49 Sn   -0.00000    0.00438   -2.25128
 50 Sn    0.00000   -0.01338    1.58605
 51 O    -2.40983    0.02554   -0.77282
 52 O     2.40983    0.02554   -0.77282
 53 O    -0.00000    0.01429   -0.09466
 54 O    -0.00000    0.01221    0.21411
 55 Sn    0.00000   -0.02180    0.89405
 56 Sn    0.00000   -0.10355    0.32478
 57 O    -0.96629   -0.03337   -0.04090
 58 O     0.96629   -0.03337   -0.04090
 59 O    -0.00000    0.01006   -0.49720
 60 O     0.00000   -0.00091    0.11332
 61 Sn   -0.00000    0.01046   -0.23813
 62 Sn    0.00000   -0.00913   -0.12607
 63 O     0.04066   -0.00152    0.05194
 64 O    -0.04066   -0.00152    0.05194
 65 O     0.00000   -0.05002    0.26313
 66 O     0.00000   -0.07778   -0.00329
 67 Sn    0.00000   -0.04452    0.23375
 68 Sn   -0.00000    0.49239   -0.32091
 69 O    -0.53458   -0.62907    0.48918
 70 O     0.53458   -0.62907    0.48918
 71 O     0.00000   -0.11977   -0.17396
 72 N    -0.00000    0.42756   -0.23141
 73 N     0.00000   -0.68951    0.79052
 74 O    -0.00000    0.40303    0.08222
 75 O     0.00000   -0.38539    0.00146

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.242228   24.864629    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.875994   26.591114    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.830255   27.235085    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.451522   24.752347    ( 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  17:54:26  -2.31   +inf  -458.626222    2      1      
iter:   2  17:56:12  -3.18  -3.05  -458.555831    3      1      
iter:   3  17:58:00  -3.80  -3.10  -458.571201    3      1      
iter:   4  17:59:46  -3.92  -3.51  -458.555932    3      1      
iter:   5  18:01:33  -4.09  -3.52  -458.563501    3      1      
iter:   6  18:03:20  -4.48  -3.80  -458.563690    2      1      
iter:   7  18:05:09  -4.68  -3.96  -458.557879    3      1      
iter:   8  18:06:57  -5.02  -3.94  -458.560261    2      1      
iter:   9  18:08:45  -5.46  -4.22  -458.560413    2      1      
iter:  10  18:10:32  -5.81  -4.33  -458.561213    2      1      
iter:  11  18:12:21  -6.05  -4.55  -458.561091    2      1      
iter:  12  18:14:08  -6.63  -4.75  -458.561163    2      1      
iter:  13  18:15:56  -6.81  -4.83  -458.561347    2      1      
iter:  14  18:17:43  -6.98  -4.98  -458.561056    2      1      
iter:  15  18:19:31  -7.65  -5.09  -458.561153    2      1      

Converged after 15 iterations.

Dipole moment: (-61.863836, -42.620040, 0.296372) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.120176
Potential:     -770.312264
External:        +0.000000
XC:            -522.076485
Entropy (-ST):   -0.288330
Local:          +19.851586
--------------------------
Free energy:   -458.705318
Extrapolated:  -458.561153

Fermi level: -6.25260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.54493    0.21089
  0   322     -6.54240    0.21061
  0   323     -6.17885    0.07190
  0   324     -6.07483    0.03213

  1   321     -6.54600    0.42200
  1   322     -6.54465    0.42171
  1   323     -6.07472    0.06420
  1   324     -5.82749    0.00624



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.35647
  1 Sn   -0.00000    0.00147   -2.29424
  2 Sn   -0.00000    0.01379    1.58899
  3 O    -2.38835   -0.00033   -0.75457
  4 O     2.38835   -0.00033   -0.75457
  5 O     0.00000   -0.01516   -0.10084
  6 O     0.00000   -0.01471    0.21153
  7 Sn    0.00000   -0.00226    0.86267
  8 Sn   -0.00000    0.13605    0.37715
  9 O    -0.92048    0.01528   -0.00009
 10 O     0.92048    0.01528   -0.00009
 11 O    -0.00000    0.01886   -0.48755
 12 O    -0.00000    0.00361    0.11873
 13 Sn   -0.00000    0.01335   -0.18826
 14 Sn   -0.00000    0.00293   -0.09013
 15 O     0.03942    0.00188    0.03596
 16 O    -0.03942    0.00188    0.03596
 17 O    -0.00000    0.04848    0.21347
 18 O    -0.00000    0.06349    0.00185
 19 Sn   -0.00000    0.01713    0.32331
 20 Sn    0.00000   -0.27041   -0.55020
 21 O    -0.16220    0.05814    0.11698
 22 O     0.16220    0.05814    0.11698
 23 O    -0.00000    0.13766   -0.09710
 24 O    -0.00000    0.00005    1.31348
 25 Sn    0.00000   -0.00584   -2.24749
 26 Sn    0.00000   -0.00057    1.56406
 27 O    -2.41058   -0.02531   -0.77459
 28 O     2.41058   -0.02531   -0.77459
 29 O    -0.00000    0.00155   -0.16419
 30 O    -0.00000    0.00187    0.23855
 31 Sn   -0.00000    0.02234    0.89443
 32 Sn    0.00000   -0.02295    0.53340
 33 O    -0.95835    0.03167   -0.05565
 34 O     0.95835    0.03167   -0.05565
 35 O    -0.00000    0.00982   -0.48644
 36 O     0.00000   -0.00215    0.10697
 37 Sn    0.00000   -0.00526   -0.22378
 38 Sn   -0.00000    0.01529   -0.10123
 39 O     0.04977   -0.00300    0.04568
 40 O    -0.04977   -0.00300    0.04568
 41 O     0.00000   -0.00704    0.26636
 42 O    -0.00000    0.00606   -0.01403
 43 Sn   -0.00000    0.03343    0.12582
 44 Sn   -0.00000    0.09009   -2.04712
 45 O    -0.36499    0.53059    0.19646
 46 O     0.36499    0.53059    0.19646
 47 O     0.00000   -0.00620   -0.09841
 48 O     0.00000   -0.00165    1.35737
 49 Sn   -0.00000    0.00438   -2.24924
 50 Sn    0.00000   -0.01338    1.58735
 51 O    -2.41038    0.02556   -0.77422
 52 O     2.41038    0.02556   -0.77422
 53 O    -0.00000    0.01428   -0.09716
 54 O    -0.00000    0.01220    0.21123
 55 Sn    0.00000   -0.02187    0.89703
 56 Sn    0.00000   -0.10349    0.32887
 57 O    -0.96636   -0.03333   -0.04248
 58 O     0.96636   -0.03333   -0.04248
 59 O    -0.00000    0.01001   -0.50013
 60 O     0.00000   -0.00098    0.11040
 61 Sn   -0.00000    0.00957   -0.23352
 62 Sn    0.00000   -0.00882   -0.12288
 63 O     0.04000   -0.00101    0.05064
 64 O    -0.04000   -0.00101    0.05064
 65 O     0.00000   -0.04987    0.26033
 66 O     0.00000   -0.07760   -0.00174
 67 Sn    0.00000   -0.04905    0.23089
 68 Sn   -0.00000    0.48988   -0.31786
 69 O    -0.53601   -0.62994    0.49116
 70 O     0.53601   -0.62994    0.49116
 71 O     0.00000   -0.11918   -0.17171
 72 N    -0.00000    0.57474   -0.20980
 73 N     0.00000   -1.11791    0.61351
 74 O    -0.00000    0.76546    0.25101
 75 O     0.00000   -0.45852   -0.01688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.218025   24.844351    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.877065   26.564794    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.838525   27.195950    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.431261   24.728456    ( 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  18:34:19  -2.06   +inf  -458.590761    2      1      
iter:   2  18:36:06  -2.95  -3.08  -458.531780    3      1      
iter:   3  18:37:52  -3.56  -3.12  -458.546268    3      1      
iter:   4  18:39:38  -3.60  -3.46  -458.530085    3      1      
iter:   5  18:41:24  -3.78  -3.48  -458.539665    3      1      
iter:   6  18:43:11  -4.33  -3.72  -458.537508    3      1      
iter:   7  18:44:59  -4.39  -3.96  -458.532809    3      1      
iter:   8  18:46:47  -4.89  -3.91  -458.535095    2      1      
iter:   9  18:48:33  -5.25  -4.22  -458.535453    2      1      
iter:  10  18:50:21  -5.70  -4.33  -458.536238    2      1      
iter:  11  18:52:08  -6.13  -4.50  -458.536261    2      1      
iter:  12  18:53:56  -6.57  -4.66  -458.536188    2      1      
iter:  13  18:55:42  -6.65  -4.76  -458.536110    2      1      
iter:  14  18:57:31  -6.60  -4.99  -458.536135    2      1      
iter:  15  18:59:18  -7.11  -5.07  -458.536220    2      1      
iter:  16  19:01:06  -8.03  -5.11  -458.536140    2      1      

Converged after 16 iterations.

Dipole moment: (-61.862787, -42.613137, 0.271506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.408987
Potential:     -770.450216
External:        +0.000000
XC:            -522.199190
Entropy (-ST):   -0.291973
Local:          +19.850265
--------------------------
Free energy:   -458.682126
Extrapolated:  -458.536140

Fermi level: -6.27406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.56551    0.21079
  0   322     -6.55834    0.20999
  0   323     -6.19737    0.07047
  0   324     -6.09823    0.03267

  1   321     -6.56660    0.42182
  1   322     -6.56069    0.42051
  1   323     -6.09813    0.06528
  1   324     -5.84673    0.00611



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.35593
  1 Sn   -0.00000    0.00148   -2.29145
  2 Sn   -0.00000    0.01379    1.59169
  3 O    -2.38849   -0.00034   -0.75569
  4 O     2.38849   -0.00034   -0.75569
  5 O     0.00000   -0.01517   -0.10378
  6 O     0.00000   -0.01473    0.20835
  7 Sn    0.00000   -0.00217    0.86686
  8 Sn   -0.00000    0.13613    0.38270
  9 O    -0.92049    0.01517   -0.00153
 10 O     0.92049    0.01517   -0.00153
 11 O    -0.00000    0.01874   -0.49101
 12 O    -0.00000    0.00347    0.11424
 13 Sn   -0.00000    0.01561   -0.18237
 14 Sn   -0.00000    0.00362   -0.08338
 15 O     0.03859    0.00108    0.03439
 16 O    -0.03859    0.00108    0.03439
 17 O    -0.00000    0.04531    0.20434
 18 O    -0.00000    0.05860    0.00214
 19 Sn   -0.00000    0.01960    0.31418
 20 Sn    0.00000   -0.24523   -0.52658
 21 O    -0.15970    0.05468    0.11633
 22 O     0.15970    0.05468    0.11633
 23 O    -0.00000    0.13410   -0.09144
 24 O    -0.00000    0.00005    1.31294
 25 Sn    0.00000   -0.00585   -2.24470
 26 Sn    0.00000   -0.00058    1.56675
 27 O    -2.41071   -0.02531   -0.77571
 28 O     2.41071   -0.02531   -0.77571
 29 O    -0.00000    0.00157   -0.16714
 30 O    -0.00000    0.00190    0.23539
 31 Sn   -0.00000    0.02231    0.89868
 32 Sn    0.00000   -0.02308    0.53877
 33 O    -0.95831    0.03173   -0.05713
 34 O     0.95831    0.03173   -0.05713
 35 O    -0.00000    0.00999   -0.48986
 36 O     0.00000   -0.00197    0.10311
 37 Sn    0.00000   -0.00642   -0.21575
 38 Sn   -0.00000    0.01422   -0.09581
 39 O     0.04884   -0.00283    0.04353
 40 O    -0.04884   -0.00283    0.04353
 41 O     0.00000   -0.00456    0.25720
 42 O    -0.00000    0.00999   -0.01533
 43 Sn   -0.00000    0.03317    0.11421
 44 Sn   -0.00000    0.06707   -2.04672
 45 O    -0.33694    0.52086    0.16224
 46 O     0.33694    0.52086    0.16224
 47 O     0.00000   -0.00332   -0.09668
 48 O     0.00000   -0.00166    1.35684
 49 Sn   -0.00000    0.00438   -2.24646
 50 Sn    0.00000   -0.01338    1.59004
 51 O    -2.41051    0.02556   -0.77534
 52 O     2.41051    0.02556   -0.77534
 53 O    -0.00000    0.01427   -0.10009
 54 O    -0.00000    0.01218    0.20809
 55 Sn    0.00000   -0.02192    0.90115
 56 Sn    0.00000   -0.10343    0.33391
 57 O    -0.96641   -0.03328   -0.04388
 58 O     0.96641   -0.03328   -0.04388
 59 O    -0.00000    0.00994   -0.50349
 60 O     0.00000   -0.00101    0.10724
 61 Sn   -0.00000    0.00833   -0.22852
 62 Sn    0.00000   -0.00848   -0.11925
 63 O     0.03929   -0.00039    0.04912
 64 O    -0.03929   -0.00039    0.04912
 65 O     0.00000   -0.04984    0.25753
 66 O     0.00000   -0.07775    0.00000
 67 Sn    0.00000   -0.05264    0.22510
 68 Sn   -0.00000    0.48917   -0.31512
 69 O    -0.53692   -0.62922    0.49223
 70 O     0.53692   -0.62922    0.49223
 71 O     0.00000   -0.11810   -0.16870
 72 N    -0.00000    0.78396   -0.20919
 73 N     0.00000   -1.25107    0.65846
 74 O    -0.00000    0.86744    0.27698
 75 O     0.00000   -0.64400   -0.01465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.213193   24.821492    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.869048   26.534224    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.831278   27.163779    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.427136   24.701883    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:14:15  -2.18   +inf  -458.593155    3      1      
iter:   2  19:16:01  -3.06  -2.97  -458.505104    4      1      
iter:   3  19:17:47  -3.75  -3.03  -458.524124    3      1      
iter:   4  19:19:34  -3.98  -3.46  -458.507036    3      1      
iter:   5  19:21:21  -3.92  -3.52  -458.512289    3      1      
iter:   6  19:23:09  -4.57  -3.78  -458.512821    3      1      
iter:   7  19:24:57  -4.49  -3.91  -458.506681    3      1      
iter:   8  19:26:46  -4.90  -3.88  -458.509391    2      1      
iter:   9  19:28:33  -5.24  -4.16  -458.509407    2      1      
iter:  10  19:30:21  -5.63  -4.27  -458.510393    2      1      
iter:  11  19:32:08  -6.02  -4.52  -458.510509    2      1      
iter:  12  19:33:56  -6.63  -4.67  -458.510437    2      1      
iter:  13  19:35:43  -6.68  -4.75  -458.510432    2      1      
iter:  14  19:37:31  -6.87  -4.97  -458.510188    2      1      
iter:  15  19:39:18  -7.16  -5.00  -458.510364    2      1      
iter:  16  19:41:06  -7.77  -5.21  -458.510375    2      1      

Converged after 16 iterations.

Dipole moment: (-61.861878, -42.610171, 0.253858) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.944255
Potential:     -770.791551
External:        +0.000000
XC:            -522.363259
Entropy (-ST):   -0.295745
Local:          +19.848052
--------------------------
Free energy:   -458.658248
Extrapolated:  -458.510375

Fermi level: -6.28916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.58026    0.21075
  0   322     -6.56920    0.20949
  0   323     -6.21039    0.06948
  0   324     -6.11565    0.03332

  1   321     -6.58138    0.42175
  1   322     -6.57163    0.41955
  1   323     -6.11554    0.06658
  1   324     -5.86032    0.00602



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.35539
  1 Sn   -0.00000    0.00148   -2.28913
  2 Sn   -0.00000    0.01379    1.59363
  3 O    -2.38887   -0.00034   -0.75667
  4 O     2.38887   -0.00034   -0.75667
  5 O     0.00000   -0.01518   -0.10607
  6 O     0.00000   -0.01473    0.20572
  7 Sn    0.00000   -0.00210    0.87002
  8 Sn   -0.00000    0.13618    0.38698
  9 O    -0.92051    0.01511   -0.00279
 10 O     0.92051    0.01511   -0.00279
 11 O    -0.00000    0.01868   -0.49376
 12 O    -0.00000    0.00338    0.11087
 13 Sn   -0.00000    0.01711   -0.17771
 14 Sn   -0.00000    0.00403   -0.07808
 15 O     0.03798    0.00055    0.03319
 16 O    -0.03798    0.00055    0.03319
 17 O    -0.00000    0.04297    0.19790
 18 O    -0.00000    0.05473    0.00208
 19 Sn   -0.00000    0.02063    0.30607
 20 Sn    0.00000   -0.22468   -0.51283
 21 O    -0.15769    0.05244    0.11630
 22 O     0.15769    0.05244    0.11630
 23 O    -0.00000    0.13164   -0.08615
 24 O    -0.00000    0.00005    1.31238
 25 Sn    0.00000   -0.00586   -2.24236
 26 Sn    0.00000   -0.00058    1.56867
 27 O    -2.41109   -0.02531   -0.77669
 28 O     2.41109   -0.02531   -0.77669
 29 O    -0.00000    0.00158   -0.16943
 30 O    -0.00000    0.00192    0.23276
 31 Sn   -0.00000    0.02227    0.90189
 32 Sn    0.00000   -0.02315    0.54281
 33 O    -0.95830    0.03178   -0.05841
 34 O     0.95830    0.03178   -0.05841
 35 O    -0.00000    0.01009   -0.49256
 36 O     0.00000   -0.00185    0.10014
 37 Sn    0.00000   -0.00747   -0.20973
 38 Sn   -0.00000    0.01358   -0.09163
 39 O     0.04816   -0.00267    0.04189
 40 O    -0.04816   -0.00267    0.04189
 41 O     0.00000   -0.00314    0.24958
 42 O    -0.00000    0.01262   -0.01598
 43 Sn   -0.00000    0.03260    0.10221
 44 Sn   -0.00000    0.07046   -2.10853
 45 O    -0.31177    0.51382    0.13198
 46 O     0.31177    0.51382    0.13198
 47 O     0.00000   -0.00173   -0.09400
 48 O     0.00000   -0.00166    1.35630
 49 Sn   -0.00000    0.00439   -2.24414
 50 Sn    0.00000   -0.01337    1.59195
 51 O    -2.41090    0.02556   -0.77632
 52 O     2.41090    0.02556   -0.77632
 53 O    -0.00000    0.01426   -0.10237
 54 O    -0.00000    0.01217    0.20548
 55 Sn    0.00000   -0.02194    0.90432
 56 Sn    0.00000   -0.10340    0.33783
 57 O    -0.96646   -0.03326   -0.04509
 58 O     0.96646   -0.03326   -0.04509
 59 O    -0.00000    0.00989   -0.50616
 60 O     0.00000   -0.00106    0.10462
 61 Sn   -0.00000    0.00780   -0.22414
 62 Sn    0.00000   -0.00826   -0.11603
 63 O     0.03874   -0.00001    0.04801
 64 O    -0.03874   -0.00001    0.04801
 65 O     0.00000   -0.04942    0.25508
 66 O     0.00000   -0.07719    0.00133
 67 Sn    0.00000   -0.05422    0.21841
 68 Sn   -0.00000    0.48590   -0.31413
 69 O    -0.53616   -0.62720    0.49167
 70 O     0.53616   -0.62720    0.49167
 71 O     0.00000   -0.11702   -0.16541
 72 N    -0.00000    0.61763   -0.25727
 73 N     0.00000   -1.24633    0.60622
 74 O    -0.00000    0.92026    0.34069
 75 O     0.00000   -0.49951    0.11728

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.217685   24.795803    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.852817   26.500474    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.814827   27.133930    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.431611   24.677961    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:52:00  -2.13   +inf  -458.555959    3      1      
iter:   2  19:53:47  -3.04  -3.01  -458.479597    4      1      
iter:   3  19:55:33  -3.70  -3.05  -458.498045    3      1      
iter:   4  19:57:20  -3.92  -3.48  -458.481370    3      1      
iter:   5  19:59:06  -3.87  -3.55  -458.487423    3      1      
iter:   6  20:00:54  -4.58  -3.78  -458.486836    3      1      
iter:   7  20:02:42  -4.50  -3.95  -458.481614    3      1      
iter:   8  20:04:31  -4.99  -3.89  -458.484071    2      1      
iter:   9  20:06:18  -5.26  -4.16  -458.484125    2      1      
iter:  10  20:08:07  -5.58  -4.29  -458.485120    2      1      
iter:  11  20:09:55  -6.02  -4.54  -458.485223    2      1      
iter:  12  20:11:43  -6.55  -4.70  -458.485148    2      1      
iter:  13  20:13:30  -6.69  -4.79  -458.485108    2      1      
iter:  14  20:15:17  -6.89  -4.99  -458.485031    2      1      
iter:  15  20:17:05  -7.07  -5.07  -458.485173    2      1      
iter:  16  20:18:52  -7.75  -5.12  -458.485139    2      1      

Converged after 16 iterations.

Dipole moment: (-61.861241, -42.609290, 0.235913) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +815.311476
Potential:     -771.014308
External:        +0.000000
XC:            -522.478867
Entropy (-ST):   -0.298860
Local:          +19.845990
--------------------------
Free energy:   -458.634569
Extrapolated:  -458.485139

Fermi level: -6.30446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.59505    0.21070
  0   322     -6.58120    0.20909
  0   323     -6.22403    0.06869
  0   324     -6.13301    0.03391

  1   321     -6.59618    0.42164
  1   322     -6.58369    0.41878
  1   323     -6.13288    0.06774
  1   324     -5.87443    0.00595



Forces in eV/Ang:
  0 O    -0.00000    0.00157    1.35504
  1 Sn   -0.00000    0.00148   -2.28753
  2 Sn   -0.00000    0.01379    1.59523
  3 O    -2.38880   -0.00034   -0.75696
  4 O     2.38880   -0.00034   -0.75696
  5 O     0.00000   -0.01518   -0.10759
  6 O     0.00000   -0.01474    0.20394
  7 Sn    0.00000   -0.00206    0.87251
  8 Sn   -0.00000    0.13620    0.39027
  9 O    -0.92050    0.01507   -0.00359
 10 O     0.92050    0.01507   -0.00359
 11 O    -0.00000    0.01865   -0.49579
 12 O    -0.00000    0.00335    0.10838
 13 Sn   -0.00000    0.01786   -0.17425
 14 Sn   -0.00000    0.00422   -0.07401
 15 O     0.03758    0.00027    0.03223
 16 O    -0.03758    0.00027    0.03223
 17 O    -0.00000    0.04155    0.19360
 18 O    -0.00000    0.05180    0.00222
 19 Sn   -0.00000    0.02154    0.30020
 20 Sn    0.00000   -0.20861   -0.50388
 21 O    -0.15686    0.05194    0.11684
 22 O     0.15686    0.05194    0.11684
 23 O    -0.00000    0.12991   -0.08275
 24 O    -0.00000    0.00005    1.31204
 25 Sn    0.00000   -0.00586   -2.24077
 26 Sn    0.00000   -0.00058    1.57027
 27 O    -2.41102   -0.02531   -0.77698
 28 O     2.41102   -0.02531   -0.77698
 29 O    -0.00000    0.00159   -0.17094
 30 O    -0.00000    0.00193    0.23099
 31 Sn   -0.00000    0.02224    0.90440
 32 Sn    0.00000   -0.02320    0.54592
 33 O    -0.95828    0.03182   -0.05921
 34 O     0.95828    0.03182   -0.05921
 35 O    -0.00000    0.01015   -0.49455
 36 O     0.00000   -0.00178    0.09795
 37 Sn    0.00000   -0.00832   -0.20543
 38 Sn   -0.00000    0.01320   -0.08843
 39 O     0.04774   -0.00256    0.04070
 40 O    -0.04774   -0.00256    0.04070
 41 O     0.00000   -0.00256    0.24345
 42 O    -0.00000    0.01443   -0.01650
 43 Sn   -0.00000    0.03154    0.09204
 44 Sn   -0.00000    0.09266   -2.19692
 45 O    -0.28903    0.50952    0.10401
 46 O     0.28903    0.50952    0.10401
 47 O     0.00000   -0.00112   -0.09303
 48 O     0.00000   -0.00165    1.35596
 49 Sn   -0.00000    0.00439   -2.24255
 50 Sn    0.00000   -0.01337    1.59355
 51 O    -2.41083    0.02556   -0.77661
 52 O     2.41083    0.02556   -0.77661
 53 O    -0.00000    0.01425   -0.10388
 54 O    -0.00000    0.01216    0.20371
 55 Sn    0.00000   -0.02195    0.90677
 56 Sn    0.00000   -0.10337    0.34093
 57 O    -0.96647   -0.03325   -0.04586
 58 O     0.96647   -0.03325   -0.04586
 59 O    -0.00000    0.00985   -0.50814
 60 O     0.00000   -0.00112    0.10255
 61 Sn   -0.00000    0.00787   -0.22084
 62 Sn    0.00000   -0.00805   -0.11321
 63 O     0.03838    0.00016    0.04706
 64 O    -0.03838    0.00016    0.04706
 65 O     0.00000   -0.04878    0.25287
 66 O     0.00000   -0.07637    0.00213
 67 Sn    0.00000   -0.05478    0.21295
 68 Sn   -0.00000    0.48122   -0.31336
 69 O    -0.53509   -0.62475    0.49002
 70 O     0.53509   -0.62475    0.49002
 71 O     0.00000   -0.11583   -0.16304
 72 N    -0.00000    0.45802   -0.28080
 73 N     0.00000   -1.01356    0.56519
 74 O    -0.00000    0.79788    0.43117
 75 O     0.00000   -0.39153    0.34349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.256652   24.786772    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.829343   26.482336    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.777134   27.145802    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.466646   24.677615    ( 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  20:29:40  -1.95   +inf  -458.502888    3      1      
iter:   2  20:31:26  -2.80  -3.23  -458.470386    3      1      
iter:   3  20:33:12  -3.33  -3.27  -458.486073    3      1      
iter:   4  20:34:58  -3.47  -3.45  -458.471803    3      1      
iter:   5  20:36:46  -3.64  -3.70  -458.474659    3      1      
iter:   6  20:38:33  -4.10  -3.85  -458.474472    2      1      
iter:   7  20:40:22  -4.73  -3.92  -458.473812    3      1      
iter:   8  20:42:08  -5.00  -4.06  -458.474342    2      1      
iter:   9  20:43:57  -5.18  -4.19  -458.473666    3      1      
iter:  10  20:45:48  -5.82  -4.51  -458.474435    2      1      
iter:  11  20:47:43  -6.32  -4.58  -458.473998    2      1      
iter:  12  20:49:37  -6.86  -4.68  -458.474054    2      1      
iter:  13  20:51:31  -6.88  -4.76  -458.473980    2      1      
iter:  14  20:53:26  -7.16  -4.89  -458.473981    2      1      
iter:  15  20:55:21  -7.02  -4.96  -458.474000    2      1      
iter:  16  20:57:15  -7.04  -5.06  -458.473921    2      1      
iter:  17  20:59:11  -7.11  -5.26  -458.474091    2      1      
iter:  18  21:01:06  -7.61  -5.28  -458.473941    2      1      

Converged after 18 iterations.

Dipole moment: (-61.861794, -42.615657, 0.234926) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +815.205709
Potential:     -770.943183
External:        +0.000000
XC:            -522.431689
Entropy (-ST):   -0.300858
Local:          +19.845652
--------------------------
Free energy:   -458.624370
Extrapolated:  -458.473941

Fermi level: -6.30513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.59574    0.21070
  0   322     -6.58349    0.20929
  0   323     -6.22546    0.06905
  0   324     -6.13601    0.03458

  1   321     -6.59686    0.42164
  1   322     -6.58584    0.41914
  1   323     -6.13583    0.06906
  1   324     -5.87564    0.00598



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.35520
  1 Sn   -0.00000    0.00148   -2.28855
  2 Sn   -0.00000    0.01379    1.59481
  3 O    -2.38840   -0.00034   -0.75616
  4 O     2.38840   -0.00034   -0.75616
  5 O     0.00000   -0.01517   -0.10608
  6 O     0.00000   -0.01471    0.20566
  7 Sn    0.00000   -0.00215    0.87085
  8 Sn   -0.00000    0.13609    0.38758
  9 O    -0.92044    0.01517   -0.00273
 10 O     0.92044    0.01517   -0.00273
 11 O    -0.00000    0.01876   -0.49423
 12 O    -0.00000    0.00348    0.11085
 13 Sn   -0.00000    0.01549   -0.17730
 14 Sn   -0.00000    0.00372   -0.07682
 15 O     0.03813    0.00105    0.03275
 16 O    -0.03813    0.00105    0.03275
 17 O    -0.00000    0.04391    0.19983
 18 O    -0.00000    0.05475    0.00204
 19 Sn   -0.00000    0.01996    0.30481
 20 Sn    0.00000   -0.22202   -0.52568
 21 O    -0.15936    0.05617    0.11815
 22 O     0.15936    0.05617    0.11815
 23 O    -0.00000    0.13158   -0.08679
 24 O    -0.00000    0.00005    1.31221
 25 Sn    0.00000   -0.00585   -2.24181
 26 Sn    0.00000   -0.00058    1.56985
 27 O    -2.41062   -0.02530   -0.77618
 28 O     2.41062   -0.02530   -0.77618
 29 O    -0.00000    0.00157   -0.16944
 30 O    -0.00000    0.00190    0.23270
 31 Sn   -0.00000    0.02224    0.90269
 32 Sn    0.00000   -0.02308    0.54331
 33 O    -0.95829    0.03178   -0.05829
 34 O     0.95829    0.03178   -0.05829
 35 O    -0.00000    0.00999   -0.49298
 36 O     0.00000   -0.00194    0.09997
 37 Sn    0.00000   -0.00764   -0.20997
 38 Sn   -0.00000    0.01412   -0.09041
 39 O     0.04844   -0.00277    0.04180
 40 O    -0.04844   -0.00277    0.04180
 41 O     0.00000   -0.00530    0.24621
 42 O    -0.00000    0.01112   -0.01673
 43 Sn   -0.00000    0.03081    0.09533
 44 Sn   -0.00000    0.14898   -2.29186
 45 O    -0.29911    0.51555    0.11517
 46 O     0.29911    0.51555    0.11517
 47 O     0.00000   -0.00405   -0.09587
 48 O     0.00000   -0.00169    1.35611
 49 Sn   -0.00000    0.00438   -2.24358
 50 Sn    0.00000   -0.01337    1.59316
 51 O    -2.41042    0.02555   -0.77581
 52 O     2.41042    0.02555   -0.77581
 53 O    -0.00000    0.01426   -0.10239
 54 O    -0.00000    0.01216    0.20541
 55 Sn    0.00000   -0.02187    0.90513
 56 Sn    0.00000   -0.10340    0.33879
 57 O    -0.96637   -0.03333   -0.04504
 58 O     0.96637   -0.03333   -0.04504
 59 O    -0.00000    0.00990   -0.50666
 60 O     0.00000   -0.00110    0.10371
 61 Sn   -0.00000    0.00970   -0.22257
 62 Sn    0.00000   -0.00840   -0.11336
 63 O     0.03886   -0.00043    0.04748
 64 O    -0.03886   -0.00043    0.04748
 65 O     0.00000   -0.04768    0.25281
 66 O     0.00000   -0.07482    0.00038
 67 Sn    0.00000   -0.05131    0.21356
 68 Sn   -0.00000    0.47396   -0.31489
 69 O    -0.53090   -0.61956    0.48405
 70 O     0.53090   -0.61956    0.48405
 71 O     0.00000   -0.11473   -0.16392
 72 N    -0.00000    0.03405   -0.25762
 73 N     0.00000   -0.47656    0.56154
 74 O    -0.00000    0.38560    0.31041
 75 O     0.00000   -0.19897    0.45836

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.265716   24.801149    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.832104   26.499712    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.777724   27.173082    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.472578   24.693313    ( 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  21:11:45  -2.45   +inf  -458.485038    3      1      
iter:   2  21:13:39  -3.31  -3.13  -458.536194    3      1      
iter:   3  21:15:33  -3.91  -3.15  -458.503417    3      1      
iter:   4  21:17:27  -3.80  -3.50  -458.486545    3      1      
iter:   5  21:19:22  -4.33  -3.49  -458.496160    3      1      
iter:   6  21:21:16  -4.64  -3.83  -458.492315    3      1      
iter:   7  21:23:11  -4.99  -4.00  -458.495135    3      1      
iter:   8  21:25:07  -5.00  -3.98  -458.494383    2      1      
iter:   9  21:27:02  -5.30  -4.22  -458.493583    2      1      
iter:  10  21:28:57  -5.56  -4.41  -458.492972    2      1      
iter:  11  21:30:53  -6.17  -4.60  -458.493032    2      1      
iter:  12  21:32:47  -6.50  -4.77  -458.493145    2      1      
iter:  13  21:34:43  -6.93  -4.86  -458.493043    2      1      
iter:  14  21:36:36  -7.10  -5.09  -458.493101    2      1      
iter:  15  21:38:33  -7.50  -5.15  -458.493064    2      1      

Converged after 15 iterations.

Dipole moment: (-61.862459, -42.616093, 0.236485) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.623746
Potential:     -770.536724
External:        +0.000000
XC:            -522.276211
Entropy (-ST):   -0.299009
Local:          +19.845630
--------------------------
Free energy:   -458.642568
Extrapolated:  -458.493064

Fermi level: -6.30358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.59464    0.21075
  0   322     -6.58470    0.20962
  0   323     -6.22506    0.06960
  0   324     -6.13362    0.03434

  1   321     -6.59576    0.42174
  1   322     -6.58700    0.41978
  1   323     -6.13345    0.06857
  1   324     -5.87479    0.00602



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35622
  1 Sn   -0.00000    0.00147   -2.29001
  2 Sn   -0.00000    0.01379    1.59273
  3 O    -2.38905   -0.00033   -0.75611
  4 O     2.38905   -0.00033   -0.75611
  5 O     0.00000   -0.01517   -0.10470
  6 O     0.00000   -0.01470    0.20733
  7 Sn    0.00000   -0.00218    0.86873
  8 Sn   -0.00000    0.13603    0.38436
  9 O    -0.92053    0.01524   -0.00179
 10 O     0.92053    0.01524   -0.00179
 11 O    -0.00000    0.01882   -0.49235
 12 O    -0.00000    0.00350    0.11356
 13 Sn   -0.00000    0.01429   -0.18086
 14 Sn   -0.00000    0.00342   -0.08053
 15 O     0.03865    0.00146    0.03363
 16 O    -0.03865    0.00146    0.03363
 17 O    -0.00000    0.04572    0.20503
 18 O    -0.00000    0.05807    0.00165
 19 Sn   -0.00000    0.01846    0.31154
 20 Sn    0.00000   -0.23901   -0.53787
 21 O    -0.16090    0.05775    0.11813
 22 O     0.16090    0.05775    0.11813
 23 O    -0.00000    0.13347   -0.09090
 24 O    -0.00000    0.00005    1.31323
 25 Sn    0.00000   -0.00584   -2.24329
 26 Sn    0.00000   -0.00057    1.56775
 27 O    -2.41127   -0.02531   -0.77613
 28 O     2.41127   -0.02531   -0.77613
 29 O    -0.00000    0.00156   -0.16805
 30 O    -0.00000    0.00188    0.23434
 31 Sn   -0.00000    0.02223    0.90052
 32 Sn    0.00000   -0.02298    0.54027
 33 O    -0.95840    0.03174   -0.05734
 34 O     0.95840    0.03174   -0.05734
 35 O    -0.00000    0.00990   -0.49109
 36 O     0.00000   -0.00202    0.10240
 37 Sn    0.00000   -0.00666   -0.21522
 38 Sn   -0.00000    0.01471   -0.09344
 39 O     0.04901   -0.00294    0.04301
 40 O    -0.04901   -0.00294    0.04301
 41 O     0.00000   -0.00655    0.25199
 42 O    -0.00000    0.00875   -0.01642
 43 Sn   -0.00000    0.03001    0.10338
 44 Sn   -0.00000    0.15138   -2.26142
 45 O    -0.31764    0.51874    0.13693
 46 O     0.31764    0.51874    0.13693
 47 O     0.00000   -0.00583   -0.09755
 48 O     0.00000   -0.00168    1.35713
 49 Sn   -0.00000    0.00438   -2.24504
 50 Sn    0.00000   -0.01338    1.59108
 51 O    -2.41107    0.02555   -0.77576
 52 O     2.41107    0.02555   -0.77576
 53 O    -0.00000    0.01427   -0.10101
 54 O    -0.00000    0.01217    0.20705
 55 Sn    0.00000   -0.02183    0.90312
 56 Sn    0.00000   -0.10344    0.33582
 57 O    -0.96644   -0.03336   -0.04411
 58 O     0.96644   -0.03336   -0.04411
 59 O    -0.00000    0.00995   -0.50485
 60 O     0.00000   -0.00102    0.10565
 61 Sn   -0.00000    0.00999   -0.22582
 62 Sn    0.00000   -0.00868   -0.11533
 63 O     0.03936   -0.00067    0.04834
 64 O    -0.03936   -0.00067    0.04834
 65 O     0.00000   -0.04795    0.25482
 66 O     0.00000   -0.07521   -0.00023
 67 Sn    0.00000   -0.04817    0.21691
 68 Sn   -0.00000    0.47692   -0.31687
 69 O    -0.52957   -0.61861    0.48281
 70 O     0.52957   -0.61861    0.48281
 71 O     0.00000   -0.11510   -0.16693
 72 N     0.00000   -0.07031   -0.25953
 73 N     0.00000   -0.14117    0.83591
 74 O    -0.00000    0.07949    0.02625
 75 O     0.00000   -0.08283    0.34482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.257686   24.808343    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.846312   26.507819    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.796272   27.175191    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.464566   24.700286    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:50:23  -2.75   +inf  -458.500609    3      1      
iter:   2  21:52:16  -3.66  -3.76  -458.504895    2      1      
iter:   3  21:54:11  -4.20  -3.78  -458.499114    3      1      
iter:   4  21:56:05  -4.10  -3.83  -458.501051    3      1      
iter:   5  21:58:00  -4.90  -4.16  -458.499740    2      1      
iter:   6  21:59:55  -4.77  -4.26  -458.499402    2      1      
iter:   7  22:01:50  -5.31  -4.44  -458.500095    2      1      
iter:   8  22:03:47  -5.74  -4.54  -458.499413    2      1      
iter:   9  22:05:41  -5.88  -4.61  -458.500263    2      1      
iter:  10  22:07:38  -6.36  -4.76  -458.499814    2      1      
iter:  11  22:09:33  -6.79  -4.96  -458.499928    2      1      
iter:  12  22:11:28  -7.24  -5.06  -458.499856    2      1      
iter:  13  22:13:23  -7.25  -5.17  -458.499940    2      1      
iter:  14  22:15:19  -7.43  -5.33  -458.499904    2      1      

Converged after 14 iterations.

Dipole moment: (-61.862528, -42.611948, 0.229266) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.550117
Potential:     -770.482923
External:        +0.000000
XC:            -522.265164
Entropy (-ST):   -0.298432
Local:          +19.847281
--------------------------
Free energy:   -458.649120
Extrapolated:  -458.499904

Fermi level: -6.30932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.60041    0.21075
  0   322     -6.59044    0.20962
  0   323     -6.23108    0.06973
  0   324     -6.13879    0.03417

  1   321     -6.60152    0.42174
  1   322     -6.59273    0.41977
  1   323     -6.13864    0.06825
  1   324     -5.88082    0.00604



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35625
  1 Sn   -0.00000    0.00147   -2.29018
  2 Sn   -0.00000    0.01379    1.59282
  3 O    -2.38845   -0.00033   -0.75558
  4 O     2.38845   -0.00033   -0.75558
  5 O     0.00000   -0.01517   -0.10451
  6 O     0.00000   -0.01470    0.20743
  7 Sn    0.00000   -0.00219    0.86852
  8 Sn   -0.00000    0.13606    0.38439
  9 O    -0.92048    0.01523   -0.00189
 10 O     0.92048    0.01523   -0.00189
 11 O    -0.00000    0.01880   -0.49232
 12 O    -0.00000    0.00351    0.11338
 13 Sn   -0.00000    0.01448   -0.18083
 14 Sn   -0.00000    0.00343   -0.08090
 15 O     0.03866    0.00140    0.03365
 16 O    -0.03866    0.00140    0.03365
 17 O    -0.00000    0.04579    0.20475
 18 O    -0.00000    0.05827    0.00127
 19 Sn   -0.00000    0.01879    0.31234
 20 Sn    0.00000   -0.24255   -0.53858
 21 O    -0.16064    0.05739    0.11742
 22 O     0.16064    0.05739    0.11742
 23 O    -0.00000    0.13378   -0.09233
 24 O    -0.00000    0.00005    1.31326
 25 Sn    0.00000   -0.00584   -2.24345
 26 Sn    0.00000   -0.00057    1.56785
 27 O    -2.41068   -0.02531   -0.77560
 28 O     2.41068   -0.02531   -0.77560
 29 O    -0.00000    0.00156   -0.16787
 30 O    -0.00000    0.00188    0.23445
 31 Sn   -0.00000    0.02225    0.90033
 32 Sn    0.00000   -0.02300    0.54031
 33 O    -0.95835    0.03174   -0.05744
 34 O     0.95835    0.03174   -0.05744
 35 O    -0.00000    0.00991   -0.49109
 36 O     0.00000   -0.00202    0.10213
 37 Sn    0.00000   -0.00671   -0.21489
 38 Sn   -0.00000    0.01467   -0.09360
 39 O     0.04901   -0.00290    0.04302
 40 O    -0.04901   -0.00290    0.04302
 41 O     0.00000   -0.00626    0.25294
 42 O    -0.00000    0.00889   -0.01625
 43 Sn   -0.00000    0.03101    0.10552
 44 Sn   -0.00000    0.13966   -2.22152
 45 O    -0.32234    0.51935    0.14249
 46 O     0.32234    0.51935    0.14249
 47 O     0.00000   -0.00536   -0.09831
 48 O     0.00000   -0.00168    1.35716
 49 Sn   -0.00000    0.00438   -2.24520
 50 Sn    0.00000   -0.01338    1.59117
 51 O    -2.41048    0.02555   -0.77523
 52 O     2.41048    0.02555   -0.77523
 53 O    -0.00000    0.01427   -0.10082
 54 O    -0.00000    0.01217    0.20716
 55 Sn    0.00000   -0.02184    0.90289
 56 Sn    0.00000   -0.10344    0.33582
 57 O    -0.96639   -0.03334   -0.04422
 58 O     0.96639   -0.03334   -0.04422
 59 O    -0.00000    0.00995   -0.50483
 60 O     0.00000   -0.00103    0.10561
 61 Sn   -0.00000    0.00984   -0.22584
 62 Sn    0.00000   -0.00867   -0.11581
 63 O     0.03934   -0.00065    0.04840
 64 O    -0.03934   -0.00065    0.04840
 65 O     0.00000   -0.04834    0.25494
 66 O     0.00000   -0.07567   -0.00054
 67 Sn    0.00000   -0.04961    0.21917
 68 Sn   -0.00000    0.47892   -0.31528
 69 O    -0.53109   -0.62099    0.48454
 70 O     0.53109   -0.62099    0.48454
 71 O     0.00000   -0.11606   -0.16794
 72 N     0.00000   -0.03958   -0.20253
 73 N     0.00000   -0.32026    0.95176
 74 O    -0.00000    0.07470    0.00417
 75 O     0.00000   -0.08781    0.25057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.248906   24.814497    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.849999   26.509819    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.799170   27.177238    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.456586   24.707483    ( 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  22:26:42  -3.31   +inf  -458.499196    3      1      
iter:   2  22:28:37  -4.26  -3.96  -458.503520    3      1      
iter:   3  22:30:31  -4.86  -4.00  -458.500867    3      1      
iter:   4  22:32:25  -4.86  -4.14  -458.500873    2      1      
iter:   5  22:34:20  -5.25  -4.40  -458.500643    2      1      
iter:   6  22:36:15  -5.67  -4.47  -458.500305    2      1      
iter:   7  22:38:11  -5.72  -4.63  -458.500781    2      1      
iter:   8  22:40:07  -6.47  -4.85  -458.500717    2      1      
iter:   9  22:42:02  -6.66  -4.90  -458.500712    2      1      
iter:  10  22:43:58  -6.95  -5.14  -458.500610    2      1      
iter:  11  22:45:54  -7.42  -5.18  -458.500691    2      1      

Converged after 11 iterations.

Dipole moment: (-61.862538, -42.608663, 0.221428) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4137586.945106)

Kinetic:       +814.514374
Potential:     -770.444124
External:        +0.000000
XC:            -522.269938
Entropy (-ST):   -0.299611
Local:          +19.848803
--------------------------
Free energy:   -458.650496
Extrapolated:  -458.500691

Fermi level: -6.31584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.60682    0.21074
  0   322     -6.59681    0.20960
  0   323     -6.23755    0.06971
  0   324     -6.14608    0.03439

  1   321     -6.60793    0.42172
  1   322     -6.59910    0.41974
  1   323     -6.14595    0.06871
  1   324     -5.88729    0.00604



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.35626
  1 Sn   -0.00000    0.00147   -2.29024
  2 Sn   -0.00000    0.01379    1.59274
  3 O    -2.38828   -0.00033   -0.75531
  4 O     2.38828   -0.00033   -0.75531
  5 O     0.00000   -0.01517   -0.10437
  6 O     0.00000   -0.01471    0.20747
  7 Sn    0.00000   -0.00218    0.86860
  8 Sn   -0.00000    0.13607    0.38457
  9 O    -0.92048    0.01522   -0.00184
 10 O     0.92048    0.01522   -0.00184
 11 O    -0.00000    0.01879   -0.49232
 12 O    -0.00000    0.00347    0.11331
 13 Sn   -0.00000    0.01473   -0.18064
 14 Sn   -0.00000    0.00355   -0.08106
 15 O     0.03861    0.00133    0.03374
 16 O    -0.03861    0.00133    0.03374
 17 O    -0.00000    0.04568    0.20430
 18 O    -0.00000    0.05848    0.00126
 19 Sn   -0.00000    0.01873    0.31295
 20 Sn    0.00000   -0.24375   -0.53506
 21 O    -0.15997    0.05654    0.11637
 22 O     0.15997    0.05654    0.11637
 23 O    -0.00000    0.13359   -0.09329
 24 O    -0.00000    0.00004    1.31327
 25 Sn    0.00000   -0.00584   -2.24349
 26 Sn    0.00000   -0.00057    1.56777
 27 O    -2.41050   -0.02531   -0.77533
 28 O     2.41050   -0.02531   -0.77533
 29 O    -0.00000    0.00157   -0.16773
 30 O    -0.00000    0.00189    0.23448
 31 Sn   -0.00000    0.02226    0.90043
 32 Sn    0.00000   -0.02302    0.54057
 33 O    -0.95834    0.03174   -0.05740
 34 O     0.95834    0.03174   -0.05740
 35 O    -0.00000    0.00993   -0.49110
 36 O     0.00000   -0.00200    0.10210
 37 Sn    0.00000   -0.00651   -0.21475
 38 Sn   -0.00000    0.01458   -0.09354
 39 O     0.04895   -0.00292    0.04306
 40 O    -0.04895   -0.00292    0.04306
 41 O     0.00000   -0.00586    0.25324
 42 O    -0.00000    0.00904   -0.01647
 43 Sn   -0.00000    0.03174    0.10756
 44 Sn   -0.00000    0.12305   -2.16734
 45 O    -0.32444    0.51973    0.14515
 46 O     0.32444    0.51973    0.14515
 47 O     0.00000   -0.00485   -0.09916
 48 O     0.00000   -0.00168    1.35717
 49 Sn   -0.00000    0.00438   -2.24525
 50 Sn    0.00000   -0.01338    1.59109
 51 O    -2.41030    0.02555   -0.77496
 52 O     2.41030    0.02555   -0.77496
 53 O    -0.00000    0.01427   -0.10068
 54 O    -0.00000    0.01217    0.20720
 55 Sn    0.00000   -0.02185    0.90296
 56 Sn    0.00000   -0.10344    0.33595
 57 O    -0.96639   -0.03333   -0.04417
 58 O     0.96639   -0.03333   -0.04417
 59 O    -0.00000    0.00995   -0.50482
 60 O     0.00000   -0.00102    0.10567
 61 Sn   -0.00000    0.00935   -0.22593
 62 Sn    0.00000   -0.00869   -0.11612
 63 O     0.03930   -0.00056    0.04849
 64 O    -0.03930   -0.00056    0.04849
 65 O     0.00000   -0.04863    0.25514
 66 O     0.00000   -0.07610   -0.00047
 67 Sn    0.00000   -0.05035    0.22062
 68 Sn   -0.00000    0.48143   -0.31437
 69 O    -0.53149   -0.62196    0.48515
 70 O     0.53149   -0.62196    0.48515
 71 O     0.00000   -0.11636   -0.16912
 72 N    -0.00000    0.10487   -0.19878
 73 N     0.00000   -0.53536    1.02474
 74 O    -0.00000    0.15901   -0.00014
 75 O     0.00000   -0.09860    0.12783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 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    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 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    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.243986   24.817044    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.848424   26.494443    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.786456   27.176689    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.455027   24.705398    ( 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  22:57:45  -2.90   +inf  -458.472192    3      1      
iter:   2  22:59:39  -3.62  -3.65  -458.479006    3      1      
iter:   3  23:01:34  -4.00  -3.76  -458.473876    2      1      
iter:   4  23:03:28  -4.20  -3.76  -458.478176    3      1      
iter:   5  23:05:22  -4.44  -4.01  -458.477188    3      1      
iter:   6  23:07:18  -4.69  -4.10  -458.476498    3      1      
iter:   7  23:09:14  -5.17  -4.41  -458.476624    2      1      
iter:   8  23:11:08  -5.40  -4.49  -458.477035    2      1      
iter:   9  23:13:05  -5.75  -4.64  -458.476816    2      1      
iter:  10  23:15:00  -6.18  -4.69  -458.477104    2      1      
iter:  11  23:16:55  -6.67  -4.81  -458.476896    1      1      
iter:  12  23:18:51  -7.20  -4.96  -458.476917    2      1      
