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

User:   hao@node056.cluster
Date:   Sun Jan 16 21:20:37 2022
Arch:   x86_64
Pid:    78394
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: 129.76 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                     
                 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    3.252795   25.025139    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.095877   26.423485    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.020946   27.191641    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.540700   24.665192    ( 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  21:23:17  +1.06   +inf  -534.016726    4      1      
iter:   2  21:25:16  -0.11  -0.88  -512.752133    33     1      
iter:   3  21:27:15  +0.27  -0.94  -461.230236    36     1      
iter:   4  21:29:15  -0.60  -1.29  -459.625186    35     1      
iter:   5  21:31:14  -1.16  -1.30  -458.497479    35     1      
iter:   6  21:33:14  -1.41  -1.32  -459.906182    33     1      
iter:   7  21:35:15  -1.19  -1.34  -458.387323    32     1      
iter:   8  21:37:15  -1.37  -1.37  -461.161841    32     1      
iter:   9  21:39:15  -1.25  -1.46  -459.709406    33     1      
iter:  10  21:41:16  -2.13  -1.66  -459.456318    3      1      
iter:  11  21:43:16  -1.56  -1.67  -458.481822    33     1      
iter:  12  21:45:17  -1.54  -1.77  -458.731446    4      1      
iter:  13  21:47:17  -1.62  -1.91  -459.176561    3      1      
iter:  14  21:49:19  -2.40  -2.04  -459.130241    3      1      
iter:  15  21:51:20  -2.07  -2.01  -458.482641    31     1      
iter:  16  21:53:19  -2.08  -2.35  -458.354209    3      1      
iter:  17  21:55:15  -2.25  -2.40  -458.151941    5      1      
iter:  18  21:57:10  -2.48  -2.44  -457.962004    4      1      
iter:  19  21:59:05  -2.90  -2.44  -458.027855    4      1      
iter:  20  22:01:02  -2.88  -2.52  -457.947441    2      1      
iter:  21  22:03:00  -3.29  -2.60  -457.987570    2      1      
iter:  22  22:04:57  -3.84  -2.56  -457.960303    3      1      
iter:  23  22:06:53  -3.55  -2.62  -457.953428    3      1      
iter:  24  22:08:49  -3.56  -2.69  -457.990748    3      1      
iter:  25  22:10:45  -3.62  -2.67  -457.959042    3      1      
iter:  26  22:12:42  -3.83  -2.81  -457.953804    3      1      
iter:  27  22:14:39  -4.07  -2.90  -457.963571    2      1      
iter:  28  22:16:34  -4.28  -3.00  -457.957860    3      1      
iter:  29  22:18:31  -4.39  -3.08  -457.954065    3      1      
iter:  30  22:20:28  -4.66  -3.27  -457.958519    3      1      
iter:  31  22:22:24  -4.87  -3.45  -457.960813    3      1      
iter:  32  22:24:21  -4.99  -3.60  -457.960777    2      1      
iter:  33  22:26:19  -5.15  -3.80  -457.960718    2      1      
iter:  34  22:28:15  -5.51  -4.02  -457.959394    2      1      
iter:  35  22:30:13  -5.89  -4.15  -457.960316    2      1      
iter:  36  22:32:11  -6.36  -4.25  -457.959658    2      1      
iter:  37  22:34:08  -6.55  -4.34  -457.959932    2      1      
iter:  38  22:36:05  -6.72  -4.45  -457.959627    2      1      
iter:  39  22:38:03  -7.12  -4.52  -457.959710    2      1      
iter:  40  22:40:01  -7.18  -4.62  -457.959824    2      1      
iter:  41  22:41:57  -7.68  -4.68  -457.959751    2      1      

Converged after 41 iterations.

Dipole moment: (-61.847765, -42.503048, -0.361741) |e|*Ang

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

Kinetic:       +807.212844
Potential:     -763.071626
External:        +0.000000
XC:            -521.720266
Entropy (-ST):   -0.498568
Local:          +19.868582
--------------------------
Free energy:   -458.209035
Extrapolated:  -457.959751

Fermi level: -6.80920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01791    0.19770
  0   322     -6.89400    0.15559
  0   323     -6.79947    0.10571
  0   324     -6.69626    0.05428

  1   321     -7.02251    0.39737
  1   322     -6.89444    0.31158
  1   323     -6.80050    0.21256
  1   324     -6.35328    0.00461



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.35014
  1 Sn   -0.00000    0.00149   -2.26027
  2 Sn   -0.00000    0.01382    1.61727
  3 O    -2.38829   -0.00034   -0.76300
  4 O     2.38829   -0.00034   -0.76300
  5 O     0.00000   -0.01525   -0.13255
  6 O     0.00000   -0.01483    0.17502
  7 Sn    0.00000   -0.00172    0.91053
  8 Sn   -0.00000    0.13692    0.44261
  9 O    -0.91963    0.01471   -0.01792
 10 O     0.91963    0.01471   -0.01792
 11 O    -0.00000    0.01794   -0.52774
 12 O    -0.00000    0.00255    0.06703
 13 Sn   -0.00000    0.02436   -0.11138
 14 Sn   -0.00000    0.00877   -0.02568
 15 O     0.02814   -0.00316    0.01749
 16 O    -0.02814   -0.00316    0.01749
 17 O    -0.00000    0.01692    0.12208
 18 O    -0.00000    0.02542   -0.01269
 19 Sn   -0.00000    0.04475    0.24538
 20 Sn    0.00000   -0.05938   -0.38531
 21 O    -0.12603    0.03490    0.09781
 22 O     0.12603    0.03490    0.09781
 23 O    -0.00000    0.05423   -0.10679
 24 O    -0.00000    0.00004    1.30709
 25 Sn    0.00000   -0.00596   -2.21350
 26 Sn    0.00000   -0.00059    1.59229
 27 O    -2.41052   -0.02531   -0.78302
 28 O     2.41052   -0.02531   -0.78302
 29 O    -0.00000    0.00164   -0.19592
 30 O    -0.00000    0.00200    0.20199
 31 Sn   -0.00000    0.02226    0.94303
 32 Sn    0.00000   -0.02364    0.59897
 33 O    -0.95711    0.03181   -0.07361
 34 O     0.95711    0.03181   -0.07361
 35 O    -0.00000    0.01065   -0.52651
 36 O     0.00000   -0.00111    0.05500
 37 Sn    0.00000   -0.00889   -0.12542
 38 Sn   -0.00000    0.00935   -0.04238
 39 O     0.03844   -0.00343    0.02222
 40 O    -0.03844   -0.00343    0.02222
 41 O    -0.00000    0.00817    0.15880
 42 O    -0.00000    0.02225   -0.03649
 43 Sn   -0.00000    0.04848    0.13754
 44 Sn    0.00000   -0.31705   -0.92152
 45 O    -0.27202    0.36840    0.07688
 46 O     0.27202    0.36840    0.07688
 47 O    -0.00000    0.03812   -0.14968
 48 O     0.00000   -0.00170    1.35107
 49 Sn   -0.00000    0.00448   -2.21532
 50 Sn    0.00000   -0.01339    1.61551
 51 O    -2.41031    0.02555   -0.78264
 52 O     2.41031    0.02555   -0.78264
 53 O    -0.00000    0.01426   -0.12880
 54 O    -0.00000    0.01218    0.17487
 55 Sn    0.00000   -0.02227    0.94494
 56 Sn    0.00000   -0.10355    0.39137
 57 O    -0.96561   -0.03287   -0.06003
 58 O     0.96561   -0.03287   -0.06003
 59 O    -0.00000    0.00991   -0.53962
 60 O     0.00000   -0.00102    0.06566
 61 Sn   -0.00000    0.00099   -0.15067
 62 Sn    0.00000   -0.00926   -0.07449
 63 O     0.02815    0.00449    0.03108
 64 O    -0.02815    0.00449    0.03108
 65 O     0.00000   -0.03777    0.19606
 66 O     0.00000   -0.06357    0.01042
 67 Sn    0.00000   -0.09894    0.19815
 68 Sn   -0.00000    0.38492   -0.20531
 69 O    -0.49190   -0.57094    0.41552
 70 O     0.49190   -0.57094    0.41552
 71 O     0.00000   -0.09048   -0.14799
 72 N    -0.00000    1.90115   -0.96237
 73 N     0.00000   -0.34749    0.38858
 74 O    -0.00000    0.21190   -0.06640
 75 O     0.00000   -1.32242    0.50753

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    3.252746   25.023854    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.096342   26.422808    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.020251   27.192122    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.541399   24.663422    ( 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  22:51:13  -4.74   +inf  -457.956745    3      1      
iter:   2  22:53:14  -5.44  -4.16  -457.958947    3      1      
iter:   3  22:55:15  -5.70  -4.32  -457.956720    3      1      
iter:   4  22:57:17  -5.96  -4.30  -457.958616    3      1      
iter:   5  22:59:18  -6.39  -4.64  -457.958236    2      1      
iter:   6  23:01:19  -6.55  -4.81  -457.958265    2      1      
iter:   7  23:03:18  -6.58  -5.00  -457.958255    2      1      
iter:   8  23:05:16  -6.96  -5.10  -457.958277    2      1      
iter:   9  23:07:13  -7.25  -5.27  -457.958298    2      1      
iter:  10  23:09:08  -7.55  -5.40  -457.958263    2      1      

Converged after 10 iterations.

Dipole moment: (-61.847521, -42.503421, -0.360566) |e|*Ang

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

Kinetic:       +807.126215
Potential:     -763.019822
External:        +0.000000
XC:            -521.692704
Entropy (-ST):   -0.498907
Local:          +19.877502
--------------------------
Free energy:   -458.207716
Extrapolated:  -457.958263

Fermi level: -6.80854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01692    0.19762
  0   322     -6.89290    0.15538
  0   323     -6.79929    0.10597
  0   324     -6.69535    0.05418

  1   321     -7.02157    0.39725
  1   322     -6.89333    0.31116
  1   323     -6.80032    0.21309
  1   324     -6.35238    0.00459



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35124
  1 Sn   -0.00000    0.00149   -2.26124
  2 Sn   -0.00000    0.01380    1.61669
  3 O    -2.38987   -0.00034   -0.76422
  4 O     2.38987   -0.00034   -0.76422
  5 O     0.00000   -0.01524   -0.13297
  6 O     0.00000   -0.01482    0.17405
  7 Sn    0.00000   -0.00174    0.91045
  8 Sn   -0.00000    0.13682    0.44305
  9 O    -0.91967    0.01470   -0.01822
 10 O     0.91967    0.01470   -0.01822
 11 O    -0.00000    0.01788   -0.52855
 12 O    -0.00000    0.00234    0.06637
 13 Sn   -0.00000    0.02469   -0.11083
 14 Sn   -0.00000    0.00886   -0.02530
 15 O     0.02782   -0.00306    0.01717
 16 O    -0.02782   -0.00306    0.01717
 17 O    -0.00000    0.01677    0.12191
 18 O    -0.00000    0.02523   -0.01333
 19 Sn   -0.00000    0.04398    0.24503
 20 Sn    0.00000   -0.05893   -0.38883
 21 O    -0.12587    0.03537    0.09667
 22 O     0.12587    0.03537    0.09667
 23 O    -0.00000    0.05485   -0.10700
 24 O    -0.00000    0.00004    1.30821
 25 Sn    0.00000   -0.00593   -2.21446
 26 Sn    0.00000   -0.00059    1.59170
 27 O    -2.41208   -0.02530   -0.78423
 28 O     2.41208   -0.02530   -0.78423
 29 O    -0.00000    0.00165   -0.19636
 30 O    -0.00000    0.00200    0.20104
 31 Sn   -0.00000    0.02226    0.94292
 32 Sn    0.00000   -0.02362    0.59943
 33 O    -0.95708    0.03180   -0.07401
 34 O     0.95708    0.03180   -0.07401
 35 O    -0.00000    0.01070   -0.52732
 36 O     0.00000   -0.00099    0.05451
 37 Sn    0.00000   -0.00890   -0.12494
 38 Sn   -0.00000    0.00924   -0.04201
 39 O     0.03810   -0.00338    0.02203
 40 O    -0.03810   -0.00338    0.02203
 41 O    -0.00000    0.00828    0.15824
 42 O    -0.00000    0.02221   -0.03731
 43 Sn   -0.00000    0.04883    0.13716
 44 Sn    0.00000   -0.31593   -0.92937
 45 O    -0.27078    0.36723    0.07461
 46 O     0.27078    0.36723    0.07461
 47 O    -0.00000    0.03726   -0.14977
 48 O     0.00000   -0.00169    1.35218
 49 Sn   -0.00000    0.00445   -2.21629
 50 Sn    0.00000   -0.01337    1.61495
 51 O    -2.41188    0.02555   -0.78385
 52 O     2.41188    0.02555   -0.78385
 53 O    -0.00000    0.01425   -0.12920
 54 O    -0.00000    0.01216    0.17392
 55 Sn    0.00000   -0.02226    0.94482
 56 Sn    0.00000   -0.10347    0.39179
 57 O    -0.96558   -0.03284   -0.06041
 58 O     0.96558   -0.03284   -0.06041
 59 O    -0.00000    0.00993   -0.54058
 60 O     0.00000   -0.00096    0.06486
 61 Sn   -0.00000    0.00071   -0.15015
 62 Sn    0.00000   -0.00922   -0.07349
 63 O     0.02796    0.00432    0.03085
 64 O    -0.02796    0.00432    0.03085
 65 O     0.00000   -0.03779    0.19660
 66 O     0.00000   -0.06338    0.00900
 67 Sn    0.00000   -0.09852    0.19812
 68 Sn   -0.00000    0.38393   -0.20757
 69 O    -0.49170   -0.57089    0.41416
 70 O     0.49170   -0.57089    0.41416
 71 O     0.00000   -0.09034   -0.14725
 72 N    -0.00000    1.92835   -0.93133
 73 N     0.00000   -0.34378    0.36583
 74 O    -0.00000    0.21608   -0.08113
 75 O     0.00000   -1.34638    0.51300

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    3.252742   25.021765    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.097285   26.421334    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.018968   27.192857    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.542606   24.660114    ( 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  23:19:37  -4.22   +inf  -457.954229    3      1      
iter:   2  23:21:38  -4.92  -3.96  -457.954270    2      1      
iter:   3  23:23:39  -5.11  -4.23  -457.956871    3      1      
iter:   4  23:25:41  -5.58  -4.23  -457.955090    3      1      
iter:   5  23:27:43  -5.90  -4.58  -457.955171    2      1      
iter:   6  23:29:44  -6.04  -4.63  -457.955330    2      1      
iter:   7  23:31:45  -6.17  -4.81  -457.955253    2      1      
iter:   8  23:33:47  -6.54  -4.94  -457.955286    2      1      
iter:   9  23:35:48  -6.85  -5.11  -457.955199    2      1      
iter:  10  23:37:50  -7.12  -5.20  -457.955334    2      1      
iter:  11  23:39:50  -7.60  -5.35  -457.955285    2      1      

Converged after 11 iterations.

Dipole moment: (-61.847322, -42.504052, -0.359335) |e|*Ang

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

Kinetic:       +807.088118
Potential:     -762.989831
External:        +0.000000
XC:            -521.680198
Entropy (-ST):   -0.499581
Local:          +19.876416
--------------------------
Free energy:   -458.205076
Extrapolated:  -457.955285

Fermi level: -6.80740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01518    0.19750
  0   322     -6.89077    0.15492
  0   323     -6.79908    0.10649
  0   324     -6.69422    0.05418

  1   321     -7.01983    0.39700
  1   322     -6.89119    0.31023
  1   323     -6.80012    0.21414
  1   324     -6.35132    0.00460



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35118
  1 Sn   -0.00000    0.00149   -2.26096
  2 Sn   -0.00000    0.01380    1.61687
  3 O    -2.38988   -0.00034   -0.76417
  4 O     2.38988   -0.00034   -0.76417
  5 O     0.00000   -0.01524   -0.13314
  6 O     0.00000   -0.01482    0.17369
  7 Sn    0.00000   -0.00174    0.91092
  8 Sn   -0.00000    0.13683    0.44371
  9 O    -0.91965    0.01470   -0.01838
 10 O     0.91965    0.01470   -0.01838
 11 O    -0.00000    0.01787   -0.52895
 12 O    -0.00000    0.00233    0.06584
 13 Sn   -0.00000    0.02480   -0.11000
 14 Sn   -0.00000    0.00889   -0.02462
 15 O     0.02767   -0.00309    0.01698
 16 O    -0.02767   -0.00309    0.01698
 17 O    -0.00000    0.01641    0.12094
 18 O    -0.00000    0.02471   -0.01356
 19 Sn   -0.00000    0.04391    0.24355
 20 Sn    0.00000   -0.05646   -0.38932
 21 O    -0.12559    0.03521    0.09677
 22 O     0.12559    0.03521    0.09677
 23 O    -0.00000    0.05412   -0.10602
 24 O    -0.00000    0.00004    1.30815
 25 Sn    0.00000   -0.00593   -2.21417
 26 Sn    0.00000   -0.00059    1.59187
 27 O    -2.41209   -0.02530   -0.78418
 28 O     2.41209   -0.02530   -0.78418
 29 O    -0.00000    0.00165   -0.19654
 30 O    -0.00000    0.00201    0.20068
 31 Sn   -0.00000    0.02225    0.94341
 32 Sn    0.00000   -0.02362    0.60006
 33 O    -0.95704    0.03180   -0.07417
 34 O     0.95704    0.03180   -0.07417
 35 O    -0.00000    0.01070   -0.52771
 36 O     0.00000   -0.00098    0.05398
 37 Sn    0.00000   -0.00897   -0.12388
 38 Sn   -0.00000    0.00920   -0.04146
 39 O     0.03793   -0.00336    0.02177
 40 O    -0.03793   -0.00336    0.02177
 41 O    -0.00000    0.00838    0.15709
 42 O    -0.00000    0.02234   -0.03744
 43 Sn   -0.00000    0.04843    0.13524
 44 Sn    0.00000   -0.31490   -0.93607
 45 O    -0.26775    0.36433    0.07124
 46 O     0.26775    0.36433    0.07124
 47 O    -0.00000    0.03754   -0.14915
 48 O     0.00000   -0.00169    1.35212
 49 Sn   -0.00000    0.00445   -2.21601
 50 Sn    0.00000   -0.01337    1.61512
 51 O    -2.41188    0.02555   -0.78380
 52 O     2.41188    0.02555   -0.78380
 53 O    -0.00000    0.01425   -0.12937
 54 O    -0.00000    0.01216    0.17357
 55 Sn    0.00000   -0.02224    0.94530
 56 Sn    0.00000   -0.10347    0.39242
 57 O    -0.96555   -0.03284   -0.06056
 58 O     0.96555   -0.03284   -0.06056
 59 O    -0.00000    0.00993   -0.54100
 60 O     0.00000   -0.00097    0.06437
 61 Sn   -0.00000    0.00066   -0.14916
 62 Sn    0.00000   -0.00921   -0.07290
 63 O     0.02780    0.00433    0.03065
 64 O    -0.02780    0.00433    0.03065
 65 O     0.00000   -0.03758    0.19588
 66 O     0.00000   -0.06308    0.00894
 67 Sn    0.00000   -0.09815    0.19657
 68 Sn   -0.00000    0.38203   -0.20747
 69 O    -0.49045   -0.56897    0.41272
 70 O     0.49045   -0.56897    0.41272
 71 O     0.00000   -0.08991   -0.14627
 72 N    -0.00000    1.95263   -0.89051
 73 N     0.00000   -0.36100    0.32038
 74 O    -0.00000    0.23085   -0.09323
 75 O     0.00000   -1.38134    0.52855

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    3.252998   25.016723    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.099928   26.414886    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.015232   27.194614    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.545899   24.649695    ( 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  23:45:44  -3.26   +inf  -457.941830    3      1      
iter:   2  23:47:45  -3.95  -3.52  -457.946729    3      1      
iter:   3  23:49:47  -4.20  -3.70  -457.937050    3      1      
iter:   4  23:51:49  -4.55  -3.54  -457.945021    3      1      
iter:   5  23:53:50  -4.90  -4.11  -457.944243    3      1      
iter:   6  23:55:52  -5.04  -4.16  -457.944645    3      1      
iter:   7  23:57:53  -5.14  -4.35  -457.944658    2      1      
iter:   8  23:59:54  -5.49  -4.53  -457.944624    2      1      
iter:   9  00:01:52  -6.00  -4.62  -457.944557    2      1      
iter:  10  00:03:48  -6.34  -4.83  -457.944268    2      1      
iter:  11  00:05:43  -6.78  -4.87  -457.944532    2      1      
iter:  12  00:07:39  -7.07  -4.93  -457.944362    2      1      
iter:  13  00:09:34  -7.40  -5.02  -457.944477    2      1      

Converged after 13 iterations.

Dipole moment: (-61.846592, -42.504895, -0.361309) |e|*Ang

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

Kinetic:       +806.969517
Potential:     -762.878225
External:        +0.000000
XC:            -521.656670
Entropy (-ST):   -0.502342
Local:          +19.872070
--------------------------
Free energy:   -458.195648
Extrapolated:  -457.944477

Fermi level: -6.80927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01477    0.19699
  0   322     -6.88928    0.15333
  0   323     -6.80462    0.10853
  0   324     -6.69525    0.05384

  1   321     -7.01942    0.39602
  1   322     -6.88964    0.30701
  1   323     -6.80571    0.21826
  1   324     -6.35257    0.00457



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.35085
  1 Sn   -0.00000    0.00150   -2.25977
  2 Sn   -0.00000    0.01380    1.61807
  3 O    -2.39001   -0.00034   -0.76451
  4 O     2.39001   -0.00034   -0.76451
  5 O     0.00000   -0.01524   -0.13413
  6 O     0.00000   -0.01483    0.17252
  7 Sn    0.00000   -0.00173    0.91233
  8 Sn   -0.00000    0.13685    0.44570
  9 O    -0.91959    0.01467   -0.01894
 10 O     0.91959    0.01467   -0.01894
 11 O    -0.00000    0.01784   -0.53015
 12 O    -0.00000    0.00234    0.06409
 13 Sn   -0.00000    0.02520   -0.10728
 14 Sn   -0.00000    0.00898   -0.02259
 15 O     0.02714   -0.00323    0.01637
 16 O    -0.02714   -0.00323    0.01637
 17 O    -0.00000    0.01512    0.11745
 18 O    -0.00000    0.02262   -0.01343
 19 Sn   -0.00000    0.04429    0.23860
 20 Sn    0.00000   -0.04534   -0.38434
 21 O    -0.12441    0.03475    0.09728
 22 O     0.12441    0.03475    0.09728
 23 O    -0.00000    0.05159   -0.10333
 24 O    -0.00000    0.00004    1.30781
 25 Sn    0.00000   -0.00594   -2.21299
 26 Sn    0.00000   -0.00059    1.59308
 27 O    -2.41222   -0.02530   -0.78452
 28 O     2.41222   -0.02530   -0.78452
 29 O    -0.00000    0.00165   -0.19753
 30 O    -0.00000    0.00201    0.19951
 31 Sn   -0.00000    0.02225    0.94483
 32 Sn    0.00000   -0.02365    0.60203
 33 O    -0.95697    0.03181   -0.07474
 34 O     0.95697    0.03181   -0.07474
 35 O    -0.00000    0.01073   -0.52892
 36 O     0.00000   -0.00094    0.05224
 37 Sn    0.00000   -0.00934   -0.11999
 38 Sn   -0.00000    0.00900   -0.03981
 39 O     0.03729   -0.00325    0.02103
 40 O    -0.03729   -0.00325    0.02103
 41 O    -0.00000    0.00884    0.15310
 42 O    -0.00000    0.02313   -0.03672
 43 Sn   -0.00000    0.04769    0.13020
 44 Sn    0.00000   -0.31646   -0.94469
 45 O    -0.25808    0.35538    0.06100
 46 O     0.25808    0.35538    0.06100
 47 O    -0.00000    0.03856   -0.14829
 48 O     0.00000   -0.00168    1.35179
 49 Sn   -0.00000    0.00446   -2.21483
 50 Sn    0.00000   -0.01336    1.61632
 51 O    -2.41202    0.02555   -0.78414
 52 O     2.41202    0.02555   -0.78414
 53 O    -0.00000    0.01424   -0.13036
 54 O    -0.00000    0.01216    0.17240
 55 Sn    0.00000   -0.02225    0.94668
 56 Sn    0.00000   -0.10347    0.39432
 57 O    -0.96550   -0.03281   -0.06112
 58 O     0.96550   -0.03281   -0.06112
 59 O    -0.00000    0.00992   -0.54218
 60 O     0.00000   -0.00101    0.06289
 61 Sn   -0.00000    0.00058   -0.14599
 62 Sn    0.00000   -0.00911   -0.07132
 63 O     0.02720    0.00436    0.03003
 64 O    -0.02720    0.00436    0.03003
 65 O     0.00000   -0.03687    0.19344
 66 O     0.00000   -0.06202    0.00947
 67 Sn    0.00000   -0.09820    0.19211
 68 Sn   -0.00000    0.37547   -0.20509
 69 O    -0.48690   -0.56389    0.40893
 70 O     0.48690   -0.56389    0.40893
 71 O     0.00000   -0.08863   -0.14339
 72 N    -0.00000    1.95768   -0.81609
 73 N     0.00000   -0.36261    0.22181
 74 O    -0.00000    0.22813   -0.14520
 75 O     0.00000   -1.44339    0.61929

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    3.253250   25.011946    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.103162   26.404395    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.010535   27.195701    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.549416   24.637490    ( 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  00:14:48  -3.03   +inf  -457.936589    3      1      
iter:   2  00:16:46  -3.67  -3.37  -457.919671    3      1      
iter:   3  00:18:44  -4.01  -3.40  -457.941131    3      1      
iter:   4  00:20:42  -4.20  -3.46  -457.929637    3      1      
iter:   5  00:22:39  -4.49  -3.99  -457.928960    3      1      
iter:   6  00:24:36  -4.78  -4.07  -457.931156    3      1      
iter:   7  00:26:34  -5.04  -3.99  -457.929410    3      1      
iter:   8  00:28:31  -5.46  -4.35  -457.929277    2      1      
iter:   9  00:30:28  -5.70  -4.48  -457.928966    2      1      
iter:  10  00:32:26  -5.94  -4.67  -457.929049    2      1      
iter:  11  00:34:24  -6.32  -4.81  -457.928911    2      1      
iter:  12  00:36:21  -7.02  -4.85  -457.929014    2      1      
iter:  13  00:38:18  -7.15  -5.00  -457.928989    2      1      
iter:  14  00:40:14  -7.35  -5.15  -457.929087    2      1      
iter:  15  00:41:55  -7.79  -5.20  -457.928963    2      1      

Converged after 15 iterations.

Dipole moment: (-61.845496, -42.505629, -0.368853) |e|*Ang

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

Kinetic:       +806.875026
Potential:     -762.764468
External:        +0.000000
XC:            -521.660256
Entropy (-ST):   -0.506438
Local:          +19.873955
--------------------------
Free energy:   -458.182182
Extrapolated:  -457.928963

Fermi level: -6.81619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01839    0.19624
  0   322     -6.89134    0.15101
  0   323     -6.81719    0.11167
  0   324     -6.70062    0.05321

  1   321     -7.02301    0.39457
  1   322     -6.89159    0.30225
  1   323     -6.81835    0.22463
  1   324     -6.35825    0.00451



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34997
  1 Sn   -0.00000    0.00150   -2.25843
  2 Sn   -0.00000    0.01380    1.61922
  3 O    -2.39002   -0.00034   -0.76527
  4 O     2.39002   -0.00034   -0.76527
  5 O     0.00000   -0.01524   -0.13581
  6 O     0.00000   -0.01484    0.17073
  7 Sn    0.00000   -0.00171    0.91424
  8 Sn   -0.00000    0.13691    0.44874
  9 O    -0.91953    0.01464   -0.01986
 10 O     0.91953    0.01464   -0.01986
 11 O    -0.00000    0.01782   -0.53190
 12 O    -0.00000    0.00233    0.06161
 13 Sn   -0.00000    0.02583   -0.10346
 14 Sn   -0.00000    0.00917   -0.01995
 15 O     0.02639   -0.00342    0.01553
 16 O    -0.02639   -0.00342    0.01553
 17 O    -0.00000    0.01318    0.11244
 18 O    -0.00000    0.01986   -0.01334
 19 Sn   -0.00000    0.04491    0.23188
 20 Sn    0.00000   -0.02930   -0.37501
 21 O    -0.12256    0.03386    0.09735
 22 O     0.12256    0.03386    0.09735
 23 O    -0.00000    0.04813   -0.10076
 24 O    -0.00000    0.00004    1.30693
 25 Sn    0.00000   -0.00594   -2.21165
 26 Sn    0.00000   -0.00059    1.59423
 27 O    -2.41223   -0.02530   -0.78528
 28 O     2.41223   -0.02530   -0.78528
 29 O    -0.00000    0.00166   -0.19922
 30 O    -0.00000    0.00202    0.19774
 31 Sn   -0.00000    0.02226    0.94676
 32 Sn    0.00000   -0.02369    0.60503
 33 O    -0.95688    0.03182   -0.07568
 34 O     0.95688    0.03182   -0.07568
 35 O    -0.00000    0.01077   -0.53066
 36 O     0.00000   -0.00090    0.04976
 37 Sn    0.00000   -0.00953   -0.11483
 38 Sn   -0.00000    0.00875   -0.03772
 39 O     0.03639   -0.00319    0.01991
 40 O    -0.03639   -0.00319    0.01991
 41 O    -0.00000    0.00958    0.14704
 42 O    -0.00000    0.02426   -0.03620
 43 Sn   -0.00000    0.04773    0.12451
 44 Sn    0.00000   -0.32193   -0.93703
 45 O    -0.24555    0.34488    0.04811
 46 O     0.24555    0.34488    0.04811
 47 O    -0.00000    0.03993   -0.14747
 48 O     0.00000   -0.00170    1.35091
 49 Sn   -0.00000    0.00446   -2.21349
 50 Sn    0.00000   -0.01336    1.61747
 51 O    -2.41203    0.02555   -0.78490
 52 O     2.41203    0.02555   -0.78490
 53 O    -0.00000    0.01424   -0.13203
 54 O    -0.00000    0.01216    0.17063
 55 Sn    0.00000   -0.02228    0.94858
 56 Sn    0.00000   -0.10348    0.39719
 57 O    -0.96543   -0.03279   -0.06204
 58 O     0.96543   -0.03279   -0.06204
 59 O    -0.00000    0.00990   -0.54390
 60 O     0.00000   -0.00104    0.06077
 61 Sn    0.00000    0.00009   -0.14161
 62 Sn    0.00000   -0.00907   -0.06926
 63 O     0.02635    0.00450    0.02913
 64 O    -0.02635    0.00450    0.02913
 65 O     0.00000   -0.03586    0.19007
 66 O     0.00000   -0.06069    0.01030
 67 Sn    0.00000   -0.09934    0.18740
 68 Sn   -0.00000    0.36666   -0.20090
 69 O    -0.48265   -0.55817    0.40485
 70 O     0.48265   -0.55817    0.40485
 71 O     0.00000   -0.08698   -0.14045
 72 N    -0.00000    1.86918   -0.75343
 73 N     0.00000   -0.34130    0.17761
 74 O    -0.00000    0.19885   -0.19262
 75 O     0.00000   -1.41283    0.75492

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    3.252899   25.012716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.103705   26.400040    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.009528   27.194285    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.549539   24.637433    ( 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  00:47:54  -3.99   +inf  -457.948630    3      1      
iter:   2  00:49:54  -4.28  -3.31  -457.914783    4      1      
iter:   3  00:51:56  -4.60  -3.06  -457.929605    4      1      
iter:   4  00:53:57  -5.19  -3.79  -457.926176    3      1      
iter:   5  00:55:58  -5.35  -4.23  -457.925862    3      1      
iter:   6  00:57:59  -5.39  -4.31  -457.927020    3      1      
iter:   7  01:00:01  -5.66  -4.33  -457.926393    3      1      
iter:   8  01:02:02  -6.15  -4.56  -457.926179    2      1      
iter:   9  01:04:03  -6.21  -4.70  -457.926114    2      1      
iter:  10  01:06:00  -6.50  -4.92  -457.925936    2      1      
iter:  11  01:07:56  -7.08  -4.96  -457.926137    2      1      
iter:  12  01:09:52  -7.32  -5.15  -457.926117    2      1      
iter:  13  01:11:41  -7.68  -5.23  -457.926200    2      1      

Converged after 13 iterations.

Dipole moment: (-61.845269, -42.505622, -0.374130) |e|*Ang

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

Kinetic:       +806.947985
Potential:     -762.794302
External:        +0.000000
XC:            -521.701371
Entropy (-ST):   -0.507357
Local:          +19.875167
--------------------------
Free energy:   -458.179878
Extrapolated:  -457.926200

Fermi level: -6.82028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.02157    0.19603
  0   322     -6.89346    0.15004
  0   323     -6.82320    0.11273
  0   324     -6.70465    0.05319

  1   321     -7.02614    0.39414
  1   322     -6.89365    0.30027
  1   323     -6.82440    0.22680
  1   324     -6.36236    0.00451



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35051
  1 Sn   -0.00000    0.00150   -2.25767
  2 Sn   -0.00000    0.01380    1.61998
  3 O    -2.39008   -0.00034   -0.76511
  4 O     2.39008   -0.00034   -0.76511
  5 O     0.00000   -0.01524   -0.13612
  6 O     0.00000   -0.01484    0.17034
  7 Sn    0.00000   -0.00170    0.91495
  8 Sn   -0.00000    0.13691    0.44940
  9 O    -0.91956    0.01463   -0.01999
 10 O     0.91956    0.01463   -0.01999
 11 O    -0.00000    0.01780   -0.53243
 12 O    -0.00000    0.00229    0.06094
 13 Sn   -0.00000    0.02595   -0.10242
 14 Sn   -0.00000    0.00935   -0.01904
 15 O     0.02621   -0.00347    0.01528
 16 O    -0.02621   -0.00347    0.01528
 17 O    -0.00000    0.01271    0.11096
 18 O    -0.00000    0.01939   -0.01352
 19 Sn   -0.00000    0.04512    0.23061
 20 Sn    0.00000   -0.02443   -0.36845
 21 O    -0.12199    0.03346    0.09683
 22 O     0.12199    0.03346    0.09683
 23 O    -0.00000    0.04736   -0.10006
 24 O    -0.00000    0.00004    1.30747
 25 Sn    0.00000   -0.00595   -2.21088
 26 Sn    0.00000   -0.00059    1.59498
 27 O    -2.41229   -0.02530   -0.78513
 28 O     2.41229   -0.02530   -0.78513
 29 O    -0.00000    0.00166   -0.19952
 30 O    -0.00000    0.00202    0.19733
 31 Sn   -0.00000    0.02225    0.94747
 32 Sn    0.00000   -0.02370    0.60579
 33 O    -0.95688    0.03181   -0.07582
 34 O     0.95688    0.03181   -0.07582
 35 O    -0.00000    0.01078   -0.53118
 36 O     0.00000   -0.00090    0.04905
 37 Sn    0.00000   -0.00925   -0.11348
 38 Sn   -0.00000    0.00865   -0.03687
 39 O     0.03615   -0.00328    0.01958
 40 O    -0.03615   -0.00328    0.01958
 41 O    -0.00000    0.00988    0.14493
 42 O    -0.00000    0.02457   -0.03679
 43 Sn   -0.00000    0.04682    0.12486
 44 Sn    0.00000   -0.32939   -0.90720
 45 O    -0.24231    0.34147    0.04527
 46 O     0.24231    0.34147    0.04527
 47 O    -0.00000    0.03996   -0.14596
 48 O     0.00000   -0.00167    1.35145
 49 Sn   -0.00000    0.00446   -2.21273
 50 Sn    0.00000   -0.01336    1.61823
 51 O    -2.41208    0.02555   -0.78475
 52 O     2.41208    0.02555   -0.78475
 53 O    -0.00000    0.01424   -0.13234
 54 O    -0.00000    0.01216    0.17023
 55 Sn    0.00000   -0.02228    0.94929
 56 Sn    0.00000   -0.10348    0.39782
 57 O    -0.96545   -0.03278   -0.06217
 58 O     0.96545   -0.03278   -0.06217
 59 O    -0.00000    0.00991   -0.54443
 60 O     0.00000   -0.00102    0.06021
 61 Sn    0.00000   -0.00031   -0.14052
 62 Sn    0.00000   -0.00916   -0.06846
 63 O     0.02614    0.00464    0.02882
 64 O    -0.02614    0.00464    0.02882
 65 O     0.00000   -0.03565    0.18924
 66 O     0.00000   -0.06055    0.01045
 67 Sn    0.00000   -0.09850    0.18637
 68 Sn   -0.00000    0.36557   -0.20036
 69 O    -0.48057   -0.55532    0.40294
 70 O     0.48057   -0.55532    0.40294
 71 O     0.00000   -0.08647   -0.13989
 72 N    -0.00000    1.79544   -0.74344
 73 N     0.00000   -0.34467    0.19215
 74 O    -0.00000    0.19115   -0.17410
 75 O     0.00000   -1.35059    0.71757

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    3.251736   25.015991    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.103166   26.395825    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.009370   27.190875    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.548609   24.642928    ( 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  01:17:23  -3.61   +inf  -457.952627    3      1      
iter:   2  01:19:26  -4.03  -3.25  -457.915398    4      1      
iter:   3  01:21:27  -4.39  -3.02  -457.930556    4      1      
iter:   4  01:23:28  -4.93  -3.69  -457.926275    3      1      
iter:   5  01:25:28  -5.05  -4.04  -457.925475    3      1      
iter:   6  01:27:30  -4.98  -4.14  -457.927209    3      1      
iter:   7  01:29:32  -5.36  -4.15  -457.925717    3      1      
iter:   8  01:31:33  -5.76  -4.47  -457.925656    2      1      
iter:   9  01:33:33  -5.99  -4.60  -457.925812    2      1      
iter:  10  01:35:32  -6.14  -4.71  -457.925540    2      1      
iter:  11  01:37:30  -6.66  -4.76  -457.925800    2      1      
iter:  12  01:39:18  -6.92  -5.00  -457.925814    2      1      
iter:  13  01:40:59  -7.40  -5.07  -457.925861    2      1      

Converged after 13 iterations.

Dipole moment: (-61.845165, -42.505618, -0.380998) |e|*Ang

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

Kinetic:       +807.080795
Potential:     -762.864116
External:        +0.000000
XC:            -521.767380
Entropy (-ST):   -0.508123
Local:          +19.878902
--------------------------
Free energy:   -458.179923
Extrapolated:  -457.925861

Fermi level: -6.82609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.02687    0.19592
  0   322     -6.89787    0.14936
  0   323     -6.83052    0.11358
  0   324     -6.71021    0.05309

  1   321     -7.03137    0.39388
  1   322     -6.89801    0.29886
  1   323     -6.83176    0.22852
  1   324     -6.36795    0.00451



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35043
  1 Sn   -0.00000    0.00150   -2.25749
  2 Sn   -0.00000    0.01380    1.62011
  3 O    -2.39011   -0.00034   -0.76505
  4 O     2.39011   -0.00034   -0.76505
  5 O     0.00000   -0.01524   -0.13611
  6 O     0.00000   -0.01484    0.17027
  7 Sn    0.00000   -0.00169    0.91510
  8 Sn   -0.00000    0.13692    0.44964
  9 O    -0.91953    0.01463   -0.02000
 10 O     0.91953    0.01463   -0.02000
 11 O    -0.00000    0.01779   -0.53248
 12 O    -0.00000    0.00227    0.06079
 13 Sn   -0.00000    0.02600   -0.10199
 14 Sn   -0.00000    0.00943   -0.01906
 15 O     0.02618   -0.00348    0.01526
 16 O    -0.02618   -0.00348    0.01526
 17 O    -0.00000    0.01262    0.11029
 18 O    -0.00000    0.01949   -0.01379
 19 Sn   -0.00000    0.04538    0.23064
 20 Sn    0.00000   -0.02143   -0.36113
 21 O    -0.12169    0.03322    0.09634
 22 O     0.12169    0.03322    0.09634
 23 O    -0.00000    0.04694   -0.10054
 24 O    -0.00000    0.00004    1.30739
 25 Sn    0.00000   -0.00595   -2.21070
 26 Sn    0.00000   -0.00059    1.59511
 27 O    -2.41232   -0.02530   -0.78506
 28 O     2.41232   -0.02530   -0.78506
 29 O    -0.00000    0.00166   -0.19952
 30 O    -0.00000    0.00202    0.19727
 31 Sn   -0.00000    0.02226    0.94761
 32 Sn    0.00000   -0.02370    0.60613
 33 O    -0.95684    0.03180   -0.07584
 34 O     0.95684    0.03180   -0.07584
 35 O    -0.00000    0.01078   -0.53125
 36 O     0.00000   -0.00090    0.04880
 37 Sn    0.00000   -0.00892   -0.11297
 38 Sn   -0.00000    0.00863   -0.03678
 39 O     0.03606   -0.00330    0.01952
 40 O    -0.03606   -0.00330    0.01952
 41 O    -0.00000    0.01012    0.14416
 42 O    -0.00000    0.02471   -0.03716
 43 Sn   -0.00000    0.04710    0.12633
 44 Sn    0.00000   -0.33925   -0.85923
 45 O    -0.24326    0.34312    0.04658
 46 O     0.24326    0.34312    0.04658
 47 O    -0.00000    0.03997   -0.14641
 48 O     0.00000   -0.00167    1.35137
 49 Sn   -0.00000    0.00446   -2.21254
 50 Sn    0.00000   -0.01336    1.61835
 51 O    -2.41212    0.02555   -0.78468
 52 O     2.41212    0.02555   -0.78468
 53 O    -0.00000    0.01424   -0.13234
 54 O    -0.00000    0.01217    0.17017
 55 Sn    0.00000   -0.02229    0.94944
 56 Sn    0.00000   -0.10349    0.39804
 57 O    -0.96541   -0.03277   -0.06218
 58 O     0.96541   -0.03277   -0.06218
 59 O    -0.00000    0.00991   -0.54448
 60 O     0.00000   -0.00101    0.06010
 61 Sn    0.00000   -0.00070   -0.14012
 62 Sn    0.00000   -0.00920   -0.06844
 63 O     0.02605    0.00469    0.02876
 64 O    -0.02605    0.00469    0.02876
 65 O     0.00000   -0.03564    0.18889
 66 O     0.00000   -0.06062    0.01028
 67 Sn    0.00000   -0.09880    0.18691
 68 Sn   -0.00000    0.36567   -0.19886
 69 O    -0.48031   -0.55533    0.40285
 70 O     0.48031   -0.55533    0.40285
 71 O     0.00000   -0.08627   -0.14011
 72 N    -0.00000    1.73471   -0.81418
 73 N     0.00000   -0.34560    0.25138
 74 O    -0.00000    0.18203   -0.10840
 75 O     0.00000   -1.28473    0.62022

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    3.249273   25.017687    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.103684   26.384028    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.006491   27.186266    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.549377   24.645787    ( 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  01:45:03  -3.11   +inf  -457.968190    3      1      
iter:   2  01:47:05  -3.52  -3.05  -457.920085    4      1      
iter:   3  01:49:05  -3.87  -2.81  -457.932609    4      1      
iter:   4  01:51:05  -4.30  -3.33  -457.918088    4      1      
iter:   5  01:53:06  -4.48  -3.83  -457.916374    3      1      
iter:   6  01:55:06  -4.69  -3.93  -457.918557    3      1      
iter:   7  01:57:07  -4.80  -3.91  -457.915475    3      1      
iter:   8  01:59:09  -5.14  -4.03  -457.916212    3      1      
iter:   9  02:01:10  -5.58  -4.27  -457.916222    2      1      
iter:  10  02:03:13  -5.37  -4.45  -457.915544    2      1      
iter:  11  02:05:07  -6.07  -4.52  -457.916058    2      1      
iter:  12  02:07:02  -6.33  -4.67  -457.916157    2      1      
iter:  13  02:08:52  -6.45  -4.85  -457.916213    2      1      
iter:  14  02:10:32  -6.95  -4.95  -457.916155    2      1      
iter:  15  02:12:14  -7.26  -5.10  -457.916172    2      1      
iter:  16  02:13:55  -7.69  -5.18  -457.916051    2      1      

Converged after 16 iterations.

Dipole moment: (-61.844399, -42.507210, -0.394397) |e|*Ang

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

Kinetic:       +807.139615
Potential:     -762.830733
External:        +0.000000
XC:            -521.850225
Entropy (-ST):   -0.511137
Local:          +19.880861
--------------------------
Free energy:   -458.171620
Extrapolated:  -457.916051

Fermi level: -6.83786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.03607    0.19531
  0   322     -6.90532    0.14723
  0   323     -6.84745    0.11644
  0   324     -6.72070    0.05257

  1   321     -7.04051    0.39269
  1   322     -6.90530    0.29445
  1   323     -6.84878    0.23435
  1   324     -6.37867    0.00446



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34975
  1 Sn   -0.00000    0.00150   -2.25704
  2 Sn   -0.00000    0.01380    1.61995
  3 O    -2.39038   -0.00034   -0.76572
  4 O     2.39038   -0.00034   -0.76572
  5 O     0.00000   -0.01525   -0.13721
  6 O     0.00000   -0.01485    0.16890
  7 Sn    0.00000   -0.00169    0.91644
  8 Sn   -0.00000    0.13700    0.45185
  9 O    -0.91950    0.01462   -0.02070
 10 O     0.91950    0.01462   -0.02070
 11 O    -0.00000    0.01775   -0.53379
 12 O    -0.00000    0.00223    0.05910
 13 Sn   -0.00000    0.02640   -0.09936
 14 Sn   -0.00000    0.00965   -0.01748
 15 O     0.02557   -0.00355    0.01485
 16 O    -0.02557   -0.00355    0.01485
 17 O    -0.00000    0.01160    0.10734
 18 O    -0.00000    0.01824   -0.01321
 19 Sn   -0.00000    0.04517    0.22700
 20 Sn    0.00000   -0.01273   -0.35366
 21 O    -0.11968    0.03214    0.09640
 22 O     0.11968    0.03214    0.09640
 23 O    -0.00000    0.04439   -0.09904
 24 O    -0.00000    0.00004    1.30670
 25 Sn    0.00000   -0.00595   -2.21024
 26 Sn    0.00000   -0.00059    1.59496
 27 O    -2.41258   -0.02530   -0.78573
 28 O     2.41258   -0.02530   -0.78573
 29 O    -0.00000    0.00166   -0.20063
 30 O    -0.00000    0.00203    0.19588
 31 Sn   -0.00000    0.02226    0.94904
 32 Sn    0.00000   -0.02373    0.60846
 33 O    -0.95678    0.03177   -0.07655
 34 O     0.95678    0.03177   -0.07655
 35 O    -0.00000    0.01080   -0.53255
 36 O     0.00000   -0.00090    0.04676
 37 Sn    0.00000   -0.00864   -0.10935
 38 Sn   -0.00000    0.00857   -0.03534
 39 O     0.03533   -0.00332    0.01900
 40 O    -0.03533   -0.00332    0.01900
 41 O    -0.00000    0.01085    0.14153
 42 O    -0.00000    0.02536   -0.03576
 43 Sn   -0.00000    0.04705    0.12256
 44 Sn    0.00000   -0.35037   -0.79548
 45 O    -0.23304    0.33731    0.03688
 46 O     0.23304    0.33731    0.03688
 47 O    -0.00000    0.04113   -0.14630
 48 O     0.00000   -0.00169    1.35069
 49 Sn   -0.00000    0.00446   -2.21208
 50 Sn    0.00000   -0.01336    1.61819
 51 O    -2.41238    0.02555   -0.78535
 52 O     2.41238    0.02555   -0.78535
 53 O    -0.00000    0.01425   -0.13343
 54 O    -0.00000    0.01217    0.16880
 55 Sn    0.00000   -0.02229    0.95084
 56 Sn    0.00000   -0.10353    0.40015
 57 O    -0.96537   -0.03273   -0.06289
 58 O     0.96537   -0.03273   -0.06289
 59 O    -0.00000    0.00994   -0.54579
 60 O     0.00000   -0.00098    0.05857
 61 Sn    0.00000   -0.00145   -0.13674
 62 Sn    0.00000   -0.00937   -0.06697
 63 O     0.02532    0.00480    0.02836
 64 O    -0.02532    0.00480    0.02836
 65 O     0.00000   -0.03506    0.18692
 66 O     0.00000   -0.05990    0.01163
 67 Sn    0.00000   -0.09858    0.18438
 68 Sn   -0.00000    0.36128   -0.19598
 69 O    -0.47523   -0.54994    0.39902
 70 O     0.47523   -0.54994    0.39902
 71 O     0.00000   -0.08536   -0.13852
 72 N    -0.00000    1.63337   -0.84245
 73 N     0.00000   -0.26808    0.28444
 74 O    -0.00000    0.16623   -0.04231
 75 O     0.00000   -1.16101    0.52537

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    3.245409   25.015410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.107062   26.361705    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.999376   27.181183    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.553563   24.642513    ( 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  02:17:58  -2.61   +inf  -458.025078    3      1      
iter:   2  02:19:58  -2.96  -2.80  -457.962083    5      1      
iter:   3  02:21:59  -3.38  -2.61  -457.946331    4      1      
iter:   4  02:23:58  -3.76  -3.02  -457.905472    4      1      
iter:   5  02:25:55  -3.90  -3.44  -457.897545    3      1      
iter:   6  02:27:51  -4.33  -3.62  -457.901587    3      1      
iter:   7  02:29:47  -4.62  -3.62  -457.899346    3      1      
iter:   8  02:31:43  -4.49  -3.76  -457.896366    3      1      
iter:   9  02:33:39  -4.66  -4.00  -457.896096    2      1      
iter:  10  02:35:36  -5.07  -4.26  -457.896936    2      1      
iter:  11  02:37:32  -5.34  -4.38  -457.895987    3      1      
iter:  12  02:39:28  -5.85  -4.44  -457.896627    2      1      
iter:  13  02:41:25  -6.35  -4.55  -457.896562    2      1      
iter:  14  02:43:21  -6.52  -4.62  -457.896684    2      1      
iter:  15  02:45:17  -6.70  -4.71  -457.896462    2      1      
iter:  16  02:47:13  -6.90  -4.90  -457.896448    2      1      
iter:  17  02:48:58  -7.44  -5.14  -457.896444    2      1      

Converged after 17 iterations.

Dipole moment: (-61.842661, -42.511418, -0.412848) |e|*Ang

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

Kinetic:       +807.113880
Potential:     -762.695363
External:        +0.000000
XC:            -521.942823
Entropy (-ST):   -0.515918
Local:          +19.885822
--------------------------
Free energy:   -458.154403
Extrapolated:  -457.896444

Fermi level: -6.85376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04669    0.19404
  0   322     -6.91185    0.14250
  0   323     -6.87410    0.12237
  0   324     -6.73464    0.05179

  1   321     -7.05098    0.39015
  1   322     -6.91152    0.28467
  1   323     -6.87562    0.24642
  1   324     -6.39308    0.00439



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.34930
  1 Sn   -0.00000    0.00150   -2.25527
  2 Sn   -0.00000    0.01380    1.62156
  3 O    -2.39084   -0.00034   -0.76652
  4 O     2.39084   -0.00034   -0.76652
  5 O     0.00000   -0.01527   -0.13910
  6 O     0.00000   -0.01488    0.16644
  7 Sn    0.00000   -0.00166    0.91937
  8 Sn   -0.00000    0.13711    0.45623
  9 O    -0.91937    0.01458   -0.02190
 10 O     0.91937    0.01458   -0.02190
 11 O    -0.00000    0.01767   -0.53633
 12 O    -0.00000    0.00218    0.05537
 13 Sn   -0.00000    0.02716   -0.09320
 14 Sn   -0.00000    0.01003   -0.01367
 15 O     0.02436   -0.00376    0.01375
 16 O    -0.02436   -0.00376    0.01375
 17 O    -0.00000    0.00901    0.09961
 18 O    -0.00000    0.01470   -0.01334
 19 Sn   -0.00000    0.04593    0.21796
 20 Sn   -0.00000    0.01195   -0.33232
 21 O    -0.11654    0.03079    0.09670
 22 O     0.11654    0.03079    0.09670
 23 O    -0.00000    0.03902   -0.09462
 24 O    -0.00000    0.00004    1.30626
 25 Sn    0.00000   -0.00595   -2.20846
 26 Sn    0.00000   -0.00059    1.59657
 27 O    -2.41305   -0.02531   -0.78653
 28 O     2.41305   -0.02531   -0.78653
 29 O    -0.00000    0.00167   -0.20252
 30 O    -0.00000    0.00204    0.19342
 31 Sn   -0.00000    0.02227    0.95204
 32 Sn    0.00000   -0.02378    0.61302
 33 O    -0.95657    0.03174   -0.07778
 34 O     0.95657    0.03174   -0.07778
 35 O    -0.00000    0.01084   -0.53509
 36 O     0.00000   -0.00088    0.04254
 37 Sn    0.00000   -0.00824   -0.10077
 38 Sn   -0.00000    0.00830   -0.03209
 39 O     0.03382   -0.00330    0.01755
 40 O    -0.03382   -0.00330    0.01755
 41 O    -0.00000    0.01224    0.13326
 42 O    -0.00000    0.02692   -0.03473
 43 Sn   -0.00000    0.04659    0.11561
 44 Sn    0.00000   -0.37063   -0.68845
 45 O    -0.21386    0.32270    0.01780
 46 O     0.21386    0.32270    0.01780
 47 O    -0.00000    0.04275   -0.14518
 48 O     0.00000   -0.00168    1.35024
 49 Sn   -0.00000    0.00447   -2.21032
 50 Sn    0.00000   -0.01336    1.61980
 51 O    -2.41285    0.02556   -0.78615
 52 O     2.41285    0.02556   -0.78615
 53 O    -0.00000    0.01426   -0.13531
 54 O    -0.00000    0.01218    0.16635
 55 Sn    0.00000   -0.02232    0.95379
 56 Sn    0.00000   -0.10359    0.40433
 57 O    -0.96519   -0.03265   -0.06409
 58 O     0.96519   -0.03265   -0.06409
 59 O    -0.00000    0.00996   -0.54831
 60 O     0.00000   -0.00098    0.05531
 61 Sn    0.00000   -0.00270   -0.12925
 62 Sn    0.00000   -0.00948   -0.06361
 63 O     0.02385    0.00501    0.02715
 64 O    -0.02385    0.00501    0.02715
 65 O     0.00000   -0.03348    0.18144
 66 O     0.00000   -0.05787    0.01257
 67 Sn    0.00000   -0.09897    0.17768
 68 Sn   -0.00000    0.34826   -0.18831
 69 O    -0.46577   -0.53816    0.39058
 70 O     0.46577   -0.53816    0.39058
 71 O     0.00000   -0.08256   -0.13378
 72 N    -0.00000    1.47220   -0.79901
 73 N     0.00000   -0.13713    0.22581
 74 O    -0.00000    0.10637    0.00426
 75 O     0.00000   -0.97722    0.44568

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                
       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    3.241560   25.006791    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.114859   26.324768    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.988993   27.173797    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.551823   24.629749    ( 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  02:52:53  -2.27   +inf  -458.215627    4      1      
iter:   2  02:54:51  -2.52  -2.54  -458.253796    5      1      
iter:   3  02:56:48  -3.03  -2.39  -457.965504    4      1      
iter:   4  02:58:43  -3.50  -2.84  -457.916737    4      1      
iter:   5  03:00:38  -3.61  -3.10  -457.890093    4      1      
iter:   6  03:02:35  -3.68  -3.38  -457.887330    3      1      
iter:   7  03:04:32  -4.39  -3.39  -457.888658    3      1      
iter:   8  03:06:28  -4.61  -3.60  -457.883591    3      1      
iter:   9  03:08:23  -4.65  -3.73  -457.885704    3      1      
iter:  10  03:10:19  -4.77  -3.75  -457.883814    3      1      
iter:  11  03:12:15  -4.84  -3.96  -457.882526    3      1      
iter:  12  03:14:12  -5.52  -4.24  -457.883306    2      1      
iter:  13  03:16:10  -5.83  -4.34  -457.883229    2      1      
iter:  14  03:18:08  -5.96  -4.39  -457.883167    2      1      
iter:  15  03:20:04  -6.20  -4.62  -457.883197    2      1      
iter:  16  03:21:45  -6.54  -4.73  -457.883067    2      1      
iter:  17  03:23:26  -7.11  -4.89  -457.883102    2      1      
iter:  18  03:25:07  -7.25  -4.95  -457.883083    2      1      
iter:  19  03:26:47  -7.32  -5.00  -457.883160    2      1      
iter:  20  03:28:28  -7.43  -5.10  -457.883128    2      1      

Converged after 20 iterations.

Dipole moment: (-61.840332, -42.518241, -0.432242) |e|*Ang

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

Kinetic:       +807.541614
Potential:     -762.837616
External:        +0.000000
XC:            -522.222265
Entropy (-ST):   -0.519824
Local:          +19.895051
--------------------------
Free energy:   -458.143040
Extrapolated:  -457.883128

Fermi level: -6.87065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05650    0.19225
  0   322     -6.91412    0.13489
  0   323     -6.90825    0.13176
  0   324     -6.74878    0.05071

  1   321     -7.06065    0.38662
  1   322     -6.91311    0.26871
  1   323     -6.91009    0.26549
  1   324     -6.40788    0.00430



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.34795
  1 Sn   -0.00000    0.00151   -2.25227
  2 Sn   -0.00000    0.01379    1.62368
  3 O    -2.39189   -0.00034   -0.76799
  4 O     2.39189   -0.00034   -0.76799
  5 O     0.00000   -0.01528   -0.14182
  6 O     0.00000   -0.01490    0.16316
  7 Sn    0.00000   -0.00162    0.92350
  8 Sn   -0.00000    0.13725    0.46210
  9 O    -0.91923    0.01450   -0.02341
 10 O     0.91923    0.01450   -0.02341
 11 O    -0.00000    0.01755   -0.53971
 12 O    -0.00000    0.00210    0.05037
 13 Sn   -0.00000    0.02854   -0.08524
 14 Sn   -0.00000    0.01062   -0.00833
 15 O     0.02274   -0.00417    0.01228
 16 O    -0.02274   -0.00417    0.01228
 17 O    -0.00000    0.00512    0.08885
 18 O    -0.00000    0.00907   -0.01365
 19 Sn   -0.00000    0.04730    0.20445
 20 Sn   -0.00000    0.04850   -0.30545
 21 O    -0.11176    0.02815    0.09658
 22 O     0.11176    0.02815    0.09658
 23 O    -0.00000    0.03262   -0.08763
 24 O    -0.00000    0.00004    1.30489
 25 Sn    0.00000   -0.00597   -2.20545
 26 Sn    0.00000   -0.00059    1.59869
 27 O    -2.41410   -0.02532   -0.78801
 28 O     2.41410   -0.02532   -0.78801
 29 O    -0.00000    0.00168   -0.20525
 30 O    -0.00000    0.00206    0.19014
 31 Sn   -0.00000    0.02229    0.95621
 32 Sn    0.00000   -0.02387    0.61914
 33 O    -0.95632    0.03172   -0.07936
 34 O     0.95632    0.03172   -0.07936
 35 O    -0.00000    0.01093   -0.53851
 36 O     0.00000   -0.00084    0.03710
 37 Sn    0.00000   -0.00782   -0.08934
 38 Sn   -0.00000    0.00772   -0.02762
 39 O     0.03171   -0.00325    0.01554
 40 O    -0.03171   -0.00325    0.01554
 41 O    -0.00000    0.01432    0.12095
 42 O    -0.00000    0.02976   -0.03375
 43 Sn   -0.00000    0.04540    0.10547
 44 Sn    0.00000   -0.39904   -0.59964
 45 O    -0.18489    0.29929   -0.01018
 46 O     0.18489    0.29929   -0.01018
 47 O    -0.00000    0.04416   -0.14093
 48 O     0.00000   -0.00168    1.34889
 49 Sn   -0.00000    0.00448   -2.20731
 50 Sn    0.00000   -0.01336    1.62190
 51 O    -2.41389    0.02557   -0.78763
 52 O     2.41389    0.02557   -0.78763
 53 O    -0.00000    0.01426   -0.13802
 54 O    -0.00000    0.01219    0.16309
 55 Sn    0.00000   -0.02238    0.95789
 56 Sn    0.00000   -0.10362    0.40986
 57 O    -0.96501   -0.03255   -0.06562
 58 O     0.96501   -0.03255   -0.06562
 59 O    -0.00000    0.00997   -0.55165
 60 O     0.00000   -0.00099    0.05124
 61 Sn    0.00000   -0.00463   -0.12009
 62 Sn    0.00000   -0.00952   -0.05940
 63 O     0.02187    0.00543    0.02552
 64 O    -0.02187    0.00543    0.02552
 65 O     0.00000   -0.03150    0.17499
 66 O     0.00000   -0.05535    0.01424
 67 Sn    0.00000   -0.09944    0.16793
 68 Sn   -0.00000    0.33284   -0.18201
 69 O    -0.45387   -0.52272    0.38142
 70 O     0.45387   -0.52272    0.38142
 71 O     0.00000   -0.07920   -0.12727
 72 N    -0.00000    1.01661   -0.73197
 73 N    -0.00000    0.09276    0.31505
 74 O     0.00000   -0.08840   -0.10249
 75 O     0.00000   -0.56110    0.33504

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                
       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    3.240825   24.997882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.122006   26.313009    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.983853   27.169612    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.548395   24.622013    ( 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  -3.01   +inf  -458.087113    3      1      
iter:   2  03:34:27  -3.10  -2.67  -458.053323    5      1      
iter:   3  03:36:26  -3.48  -2.50  -457.933911    4      1      
iter:   4  03:38:24  -4.21  -3.02  -457.899868    4      1      
iter:   5  03:40:23  -4.25  -3.37  -457.887912    4      1      
iter:   6  03:42:23  -4.49  -3.82  -457.886442    3      1      
iter:   7  03:44:21  -4.84  -4.03  -457.886212    3      1      
iter:   8  03:46:20  -5.20  -4.10  -457.885922    2      1      
iter:   9  03:48:20  -5.55  -4.15  -457.885606    2      1      
iter:  10  03:50:18  -5.78  -4.24  -457.886687    2      1      
iter:  11  03:52:16  -6.05  -4.37  -457.885832    3      1      
iter:  12  03:54:13  -6.25  -4.51  -457.886279    2      1      
iter:  13  03:56:11  -6.67  -4.63  -457.885965    2      1      
iter:  14  03:58:08  -6.84  -4.81  -457.886192    2      1      
iter:  15  03:59:49  -7.02  -4.90  -457.886007    2      1      
iter:  16  04:01:29  -7.37  -5.02  -457.885990    2      1      
iter:  17  04:03:09  -7.83  -5.31  -457.886057    2      1      

Converged after 17 iterations.

Dipole moment: (-61.840005, -42.523843, -0.413496) |e|*Ang

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

Kinetic:       +808.169759
Potential:     -763.269572
External:        +0.000000
XC:            -522.425044
Entropy (-ST):   -0.518464
Local:          +19.898033
--------------------------
Free energy:   -458.145288
Extrapolated:  -457.886057

Fermi level: -6.85477

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04036    0.19218
  0   322     -6.89831    0.13493
  0   323     -6.89198    0.13155
  0   324     -6.73320    0.05082

  1   321     -7.04447    0.38647
  1   322     -6.90026    0.27191
  1   323     -6.89069    0.26171
  1   324     -6.39245    0.00432



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34745
  1 Sn   -0.00000    0.00151   -2.25184
  2 Sn   -0.00000    0.01380    1.62735
  3 O    -2.38993   -0.00034   -0.76719
  4 O     2.38993   -0.00034   -0.76719
  5 O     0.00000   -0.01528   -0.14243
  6 O     0.00000   -0.01491    0.16273
  7 Sn    0.00000   -0.00160    0.92401
  8 Sn   -0.00000    0.13726    0.46281
  9 O    -0.91919    0.01448   -0.02357
 10 O     0.91919    0.01448   -0.02357
 11 O    -0.00000    0.01752   -0.54004
 12 O    -0.00000    0.00208    0.04974
 13 Sn   -0.00000    0.02893   -0.08453
 14 Sn   -0.00000    0.01077   -0.00790
 15 O     0.02260   -0.00433    0.01206
 16 O    -0.02260   -0.00433    0.01206
 17 O    -0.00000    0.00431    0.08723
 18 O    -0.00000    0.00796   -0.01386
 19 Sn   -0.00000    0.04794    0.20083
 20 Sn   -0.00000    0.05573   -0.30511
 21 O    -0.11201    0.02787    0.09734
 22 O     0.11201    0.02787    0.09734
 23 O    -0.00000    0.03145   -0.08406
 24 O    -0.00000    0.00004    1.30441
 25 Sn    0.00000   -0.00596   -2.20503
 26 Sn    0.00000   -0.00059    1.60237
 27 O    -2.41213   -0.02530   -0.78721
 28 O     2.41213   -0.02530   -0.78721
 29 O    -0.00000    0.00169   -0.20586
 30 O    -0.00000    0.00206    0.18971
 31 Sn   -0.00000    0.02228    0.95672
 32 Sn    0.00000   -0.02390    0.61981
 33 O    -0.95626    0.03171   -0.07954
 34 O     0.95626    0.03171   -0.07954
 35 O    -0.00000    0.01097   -0.53884
 36 O     0.00000   -0.00080    0.03652
 37 Sn    0.00000   -0.00805   -0.08796
 38 Sn   -0.00000    0.00752   -0.02749
 39 O     0.03152   -0.00326    0.01509
 40 O    -0.03152   -0.00326    0.01509
 41 O    -0.00000    0.01481    0.11887
 42 O    -0.00000    0.03054   -0.03430
 43 Sn   -0.00000    0.04389    0.10123
 44 Sn    0.00000   -0.39781   -0.62665
 45 O    -0.17970    0.29309   -0.01654
 46 O     0.17970    0.29309   -0.01654
 47 O    -0.00000    0.04409   -0.13653
 48 O     0.00000   -0.00170    1.34839
 49 Sn   -0.00000    0.00446   -2.20689
 50 Sn    0.00000   -0.01336    1.62557
 51 O    -2.41193    0.02555   -0.78682
 52 O     2.41193    0.02555   -0.78682
 53 O    -0.00000    0.01426   -0.13863
 54 O    -0.00000    0.01219    0.16266
 55 Sn    0.00000   -0.02239    0.95839
 56 Sn    0.00000   -0.10361    0.41049
 57 O    -0.96498   -0.03253   -0.06578
 58 O     0.96498   -0.03253   -0.06578
 59 O    -0.00000    0.00997   -0.55196
 60 O     0.00000   -0.00100    0.05089
 61 Sn    0.00000   -0.00483   -0.11938
 62 Sn    0.00000   -0.00947   -0.05948
 63 O     0.02172    0.00561    0.02521
 64 O    -0.02172    0.00561    0.02521
 65 O     0.00000   -0.03127    0.17454
 66 O     0.00000   -0.05513    0.01443
 67 Sn    0.00000   -0.09879    0.16425
 68 Sn   -0.00000    0.33046   -0.18340
 69 O    -0.45308   -0.51995    0.38077
 70 O     0.45308   -0.51995    0.38077
 71 O     0.00000   -0.07853   -0.12415
 72 N    -0.00000    0.88517   -0.55921
 73 N     0.00000   -0.09743    0.10377
 74 O    -0.00000    0.03484    0.01813
 75 O     0.00000   -0.37834    0.29462

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                
       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    3.239639   24.975914    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.136058   26.282232    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.974734   27.159347    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.540543   24.607749    ( 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  04:07:09  -2.34   +inf  -458.360542    4      1      
iter:   2  04:09:11  -2.50  -2.42  -458.595671    5      1      
iter:   3  04:11:10  -3.02  -2.29  -457.952825    2      1      
iter:   4  04:13:06  -3.61  -2.91  -457.915170    4      1      
iter:   5  04:15:02  -3.92  -3.14  -457.899482    3      1      
iter:   6  04:16:59  -3.81  -3.27  -457.887655    4      1      
iter:   7  04:18:55  -4.23  -3.39  -457.891650    3      1      
iter:   8  04:20:52  -4.74  -3.54  -457.885736    2      1      
iter:   9  04:22:49  -4.87  -3.71  -457.887185    3      1      
iter:  10  04:24:46  -4.93  -3.83  -457.886095    3      1      
iter:  11  04:26:44  -5.32  -3.95  -457.886342    2      1      
iter:  12  04:28:41  -5.71  -4.03  -457.886410    3      1      
iter:  13  04:30:39  -5.66  -4.24  -457.887375    2      1      
iter:  14  04:32:35  -6.01  -4.39  -457.886837    2      1      
iter:  15  04:34:18  -6.78  -4.54  -457.886793    2      1      
iter:  16  04:36:00  -6.62  -4.61  -457.887210    2      1      
iter:  17  04:37:40  -6.73  -4.67  -457.886911    2      1      
iter:  18  04:39:21  -6.92  -4.78  -457.886895    2      1      
iter:  19  04:41:02  -6.97  -4.78  -457.887051    2      1      
iter:  20  04:42:43  -7.26  -4.92  -457.887038    2      1      
iter:  21  04:44:24  -7.71  -5.01  -457.886941    1      1      

Converged after 21 iterations.

Dipole moment: (-61.839460, -42.535321, -0.385283) |e|*Ang

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

Kinetic:       +809.295243
Potential:     -764.015200
External:        +0.000000
XC:            -522.811833
Entropy (-ST):   -0.514213
Local:          +19.901956
--------------------------
Free energy:   -458.144047
Extrapolated:  -457.886941

Fermi level: -6.83128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01588    0.19192
  0   322     -6.88938    0.14251
  0   323     -6.85476    0.12409
  0   324     -6.70923    0.05063

  1   321     -7.01996    0.38595
  1   322     -6.89159    0.28727
  1   323     -6.85276    0.24599
  1   324     -6.36870    0.00431



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34769
  1 Sn   -0.00000    0.00151   -2.24889
  2 Sn   -0.00000    0.01379    1.62713
  3 O    -2.39068   -0.00035   -0.76775
  4 O     2.39068   -0.00035   -0.76775
  5 O     0.00000   -0.01529   -0.14353
  6 O     0.00000   -0.01491    0.16245
  7 Sn    0.00000   -0.00157    0.92512
  8 Sn   -0.00000    0.13729    0.46407
  9 O    -0.91919    0.01444   -0.02376
 10 O     0.91919    0.01444   -0.02376
 11 O    -0.00000    0.01747   -0.54088
 12 O    -0.00000    0.00202    0.04874
 13 Sn   -0.00000    0.02972   -0.08338
 14 Sn   -0.00000    0.01118   -0.00589
 15 O     0.02203   -0.00460    0.01159
 16 O    -0.02203   -0.00460    0.01159
 17 O    -0.00000    0.00252    0.08396
 18 O    -0.00000    0.00536   -0.01403
 19 Sn   -0.00000    0.04883    0.19486
 20 Sn   -0.00000    0.06803   -0.30728
 21 O    -0.11157    0.02688    0.09881
 22 O     0.11157    0.02688    0.09881
 23 O    -0.00000    0.02876   -0.08004
 24 O    -0.00000    0.00004    1.30465
 25 Sn    0.00000   -0.00596   -2.20207
 26 Sn    0.00000   -0.00060    1.60212
 27 O    -2.41290   -0.02530   -0.78778
 28 O     2.41290   -0.02530   -0.78778
 29 O    -0.00000    0.00169   -0.20699
 30 O    -0.00000    0.00207    0.18942
 31 Sn   -0.00000    0.02227    0.95783
 32 Sn    0.00000   -0.02394    0.62117
 33 O    -0.95623    0.03173   -0.07979
 34 O     0.95623    0.03173   -0.07979
 35 O    -0.00000    0.01103   -0.53968
 36 O     0.00000   -0.00076    0.03569
 37 Sn    0.00000   -0.00797   -0.08556
 38 Sn   -0.00000    0.00713   -0.02573
 39 O     0.03080   -0.00330    0.01431
 40 O    -0.03080   -0.00330    0.01431
 41 O    -0.00000    0.01590    0.11459
 42 O    -0.00000    0.03205   -0.03484
 43 Sn   -0.00000    0.04217    0.09254
 44 Sn    0.00000   -0.39299   -0.66148
 45 O    -0.16246    0.27860   -0.03614
 46 O     0.16246    0.27860   -0.03614
 47 O    -0.00000    0.04435   -0.13357
 48 O     0.00000   -0.00170    1.34864
 49 Sn   -0.00000    0.00446   -2.20395
 50 Sn    0.00000   -0.01335    1.62534
 51 O    -2.41269    0.02556   -0.78739
 52 O     2.41269    0.02556   -0.78739
 53 O    -0.00000    0.01426   -0.13972
 54 O    -0.00000    0.01218    0.16239
 55 Sn    0.00000   -0.02242    0.95945
 56 Sn    0.00000   -0.10359    0.41156
 57 O    -0.96498   -0.03251   -0.06599
 58 O     0.96498   -0.03251   -0.06599
 59 O    -0.00000    0.00997   -0.55277
 60 O     0.00000   -0.00099    0.05035
 61 Sn    0.00000   -0.00579   -0.11796
 62 Sn    0.00000   -0.00951   -0.05852
 63 O     0.02109    0.00593    0.02463
 64 O    -0.02109    0.00593    0.02463
 65 O     0.00000   -0.03051    0.17369
 66 O     0.00000   -0.05422    0.01536
 67 Sn    0.00000   -0.09835    0.15895
 68 Sn   -0.00000    0.32545   -0.18753
 69 O    -0.44977   -0.51272    0.37890
 70 O     0.44977   -0.51272    0.37890
 71 O     0.00000   -0.07718   -0.12142
 72 N    -0.00000    0.62757   -0.20890
 73 N     0.00000   -0.26235   -0.00814
 74 O    -0.00000    0.07246    0.01747
 75 O    -0.00000    0.06769    0.03060

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                
       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    3.241734   24.961067    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.142952   26.257784    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.969992   27.151004    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.534527   24.594575    ( 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  04:48:18  -2.58   +inf  -458.103140    3      1      
iter:   2  04:50:13  -2.83  -2.62  -458.089695    6      1      
iter:   3  04:52:08  -3.37  -2.47  -457.926461    4      1      
iter:   4  04:54:03  -3.96  -3.03  -457.898474    4      1      
iter:   5  04:55:58  -4.12  -3.33  -457.888499    3      1      
iter:   6  04:57:53  -4.41  -3.61  -457.889233    2      1      
iter:   7  04:59:48  -4.61  -3.74  -457.887632    3      1      
iter:   8  05:01:43  -4.65  -3.61  -457.884534    3      1      
iter:   9  05:03:40  -5.27  -3.89  -457.885608    3      1      
iter:  10  05:05:37  -5.30  -4.09  -457.884418    3      1      
iter:  11  05:07:34  -5.79  -4.32  -457.884852    2      1      
iter:  12  05:09:31  -6.10  -4.42  -457.885021    2      1      
iter:  13  05:11:27  -6.39  -4.53  -457.885117    2      1      
iter:  14  05:13:23  -6.72  -4.68  -457.885073    2      1      
iter:  15  05:15:21  -6.90  -4.75  -457.884769    2      1      
iter:  16  05:17:17  -7.48  -4.82  -457.884946    2      1      

Converged after 16 iterations.

Dipole moment: (-61.838798, -42.539515, -0.383406) |e|*Ang

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

Kinetic:       +810.056123
Potential:     -764.505725
External:        +0.000000
XC:            -523.082308
Entropy (-ST):   -0.511195
Local:          +19.902561
--------------------------
Free energy:   -458.140544
Extrapolated:  -457.884946

Fermi level: -6.83010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01303    0.19148
  0   322     -6.89788    0.14739
  0   323     -6.84576    0.11979
  0   324     -6.70756    0.05044

  1   321     -7.01725    0.38517
  1   322     -6.90027    0.29714
  1   323     -6.84322    0.23678
  1   324     -6.36736    0.00430



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34672
  1 Sn   -0.00000    0.00152   -2.24998
  2 Sn   -0.00000    0.01380    1.62735
  3 O    -2.39077   -0.00034   -0.76842
  4 O     2.39077   -0.00034   -0.76842
  5 O     0.00000   -0.01530   -0.14468
  6 O     0.00000   -0.01494    0.16011
  7 Sn    0.00000   -0.00154    0.92620
  8 Sn   -0.00000    0.13738    0.46653
  9 O    -0.91928    0.01441   -0.02503
 10 O     0.91928    0.01441   -0.02503
 11 O    -0.00000    0.01741   -0.54254
 12 O    -0.00000    0.00197    0.04644
 13 Sn   -0.00000    0.03050   -0.08035
 14 Sn   -0.00000    0.01140   -0.00363
 15 O     0.02181   -0.00484    0.01114
 16 O    -0.02181   -0.00484    0.01114
 17 O    -0.00000    0.00123    0.08096
 18 O    -0.00000    0.00305   -0.01330
 19 Sn   -0.00000    0.04948    0.19018
 20 Sn   -0.00000    0.07957   -0.30479
 21 O    -0.11060    0.02577    0.10057
 22 O     0.11060    0.02577    0.10057
 23 O    -0.00000    0.02731   -0.07464
 24 O    -0.00000    0.00004    1.30367
 25 Sn    0.00000   -0.00597   -2.20314
 26 Sn    0.00000   -0.00060    1.60237
 27 O    -2.41298   -0.02530   -0.78843
 28 O     2.41298   -0.02530   -0.78843
 29 O    -0.00000    0.00170   -0.20811
 30 O    -0.00000    0.00208    0.18708
 31 Sn   -0.00000    0.02228    0.95905
 32 Sn    0.00000   -0.02399    0.62350
 33 O    -0.95627    0.03170   -0.08104
 34 O     0.95627    0.03170   -0.08104
 35 O    -0.00000    0.01107   -0.54133
 36 O     0.00000   -0.00072    0.03312
 37 Sn    0.00000   -0.00843   -0.08110
 38 Sn   -0.00000    0.00692   -0.02361
 39 O     0.03049   -0.00318    0.01370
 40 O    -0.03049   -0.00318    0.01370
 41 O    -0.00000    0.01671    0.11192
 42 O    -0.00000    0.03360   -0.03249
 43 Sn   -0.00000    0.04271    0.08459
 44 Sn    0.00000   -0.38361   -0.71987
 45 O    -0.14777    0.26950   -0.05182
 46 O     0.14777    0.26950   -0.05182
 47 O    -0.00000    0.04435   -0.13128
 48 O     0.00000   -0.00170    1.34766
 49 Sn   -0.00000    0.00446   -2.20502
 50 Sn    0.00000   -0.01336    1.62555
 51 O    -2.41277    0.02555   -0.78804
 52 O     2.41277    0.02555   -0.78804
 53 O    -0.00000    0.01426   -0.14087
 54 O    -0.00000    0.01220    0.16006
 55 Sn    0.00000   -0.02245    0.96065
 56 Sn    0.00000   -0.10364    0.41382
 57 O    -0.96506   -0.03245   -0.06723
 58 O     0.96506   -0.03245   -0.06723
 59 O    -0.00000    0.00997   -0.55442
 60 O     0.00000   -0.00100    0.04845
 61 Sn    0.00000   -0.00618   -0.11437
 62 Sn    0.00000   -0.00955   -0.05691
 63 O     0.02080    0.00608    0.02431
 64 O    -0.02080    0.00608    0.02431
 65 O     0.00000   -0.03009    0.17267
 66 O     0.00000   -0.05362    0.01708
 67 Sn    0.00000   -0.10035    0.15448
 68 Sn   -0.00000    0.32103   -0.18910
 69 O    -0.44799   -0.51010    0.37891
 70 O     0.44799   -0.51010    0.37891
 71 O     0.00000   -0.07648   -0.11759
 72 N    -0.00000    0.18241   -0.04664
 73 N     0.00000   -0.21000    0.27932
 74 O     0.00000   -0.11452   -0.12063
 75 O    -0.00000    0.47598   -0.04935

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                
       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    3.247073   24.964200    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.135691   26.282017    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.977344   27.153990    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.536404   24.597771    ( 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  -2.50   +inf  -458.075309    4      1      
iter:   2  05:23:54  -2.67  -2.50  -458.770722    4      1      
iter:   3  05:25:53  -3.07  -2.23  -457.928453    30     1      
iter:   4  05:27:53  -3.47  -2.90  -457.906657    4      1      
iter:   5  05:29:53  -3.72  -3.15  -457.902247    3      1      
iter:   6  05:31:53  -3.69  -3.30  -457.892969    3      1      
iter:   7  05:33:54  -4.20  -3.55  -457.890798    3      1      
iter:   8  05:35:54  -4.47  -3.61  -457.901185    3      1      
iter:   9  05:37:55  -4.53  -3.58  -457.890412    3      1      
iter:  10  05:39:55  -4.81  -3.89  -457.892182    3      1      
iter:  11  05:41:55  -5.05  -4.03  -457.891984    2      1      
iter:  12  05:43:56  -5.19  -4.31  -457.892203    2      1      
iter:  13  05:45:56  -5.76  -4.42  -457.892107    2      1      
iter:  14  05:47:56  -6.28  -4.48  -457.892285    2      1      
iter:  15  05:49:37  -6.50  -4.54  -457.891966    2      1      
iter:  16  05:51:18  -6.71  -4.71  -457.892090    2      1      
iter:  17  05:52:59  -6.76  -4.79  -457.892122    2      1      
iter:  18  05:54:39  -7.05  -4.96  -457.892040    2      1      
iter:  19  05:56:20  -7.26  -5.08  -457.892151    2      1      
iter:  20  05:58:00  -7.55  -5.20  -457.892020    2      1      

Converged after 20 iterations.

Dipole moment: (-61.840243, -42.528726, -0.377297) |e|*Ang

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

Kinetic:       +809.807239
Potential:     -764.444748
External:        +0.000000
XC:            -522.894821
Entropy (-ST):   -0.514797
Local:          +19.897708
--------------------------
Free energy:   -458.149419
Extrapolated:  -457.892020

Fermi level: -6.82479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01186    0.19256
  0   322     -6.87608    0.13899
  0   323     -6.85366    0.12704
  0   324     -6.70357    0.05096

  1   321     -7.01606    0.38725
  1   322     -6.87811    0.28010
  1   323     -6.85194    0.25220
  1   324     -6.36281    0.00434



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34689
  1 Sn   -0.00000    0.00152   -2.25121
  2 Sn   -0.00000    0.01380    1.62628
  3 O    -2.39208   -0.00035   -0.76759
  4 O     2.39208   -0.00035   -0.76759
  5 O     0.00000   -0.01529   -0.14166
  6 O     0.00000   -0.01490    0.16315
  7 Sn    0.00000   -0.00156    0.92397
  8 Sn   -0.00000    0.13725    0.46245
  9 O    -0.91918    0.01444   -0.02335
 10 O     0.91918    0.01444   -0.02335
 11 O    -0.00000    0.01748   -0.54001
 12 O    -0.00000    0.00200    0.04984
 13 Sn   -0.00000    0.02979   -0.08555
 14 Sn   -0.00000    0.01111   -0.00688
 15 O     0.02290   -0.00465    0.01190
 16 O    -0.02290   -0.00465    0.01190
 17 O    -0.00000    0.00354    0.08688
 18 O    -0.00000    0.00653   -0.01363
 19 Sn   -0.00000    0.04895    0.19858
 20 Sn   -0.00000    0.05997   -0.31339
 21 O    -0.11388    0.02732    0.09906
 22 O     0.11388    0.02732    0.09906
 23 O    -0.00000    0.03141   -0.08125
 24 O    -0.00000    0.00004    1.30387
 25 Sn    0.00000   -0.00595   -2.20440
 26 Sn    0.00000   -0.00060    1.60130
 27 O    -2.41429   -0.02531   -0.78761
 28 O     2.41429   -0.02531   -0.78761
 29 O    -0.00000    0.00169   -0.20513
 30 O    -0.00000    0.00207    0.19012
 31 Sn   -0.00000    0.02225    0.95671
 32 Sn    0.00000   -0.02394    0.61928
 33 O    -0.95625    0.03176   -0.07933
 34 O     0.95625    0.03176   -0.07933
 35 O    -0.00000    0.01104   -0.53878
 36 O     0.00000   -0.00072    0.03725
 37 Sn    0.00000   -0.00888   -0.08853
 38 Sn   -0.00000    0.00706   -0.02651
 39 O     0.03189   -0.00325    0.01470
 40 O    -0.03189   -0.00325    0.01470
 41 O    -0.00000    0.01561    0.11775
 42 O    -0.00000    0.03215   -0.03503
 43 Sn   -0.00000    0.04197    0.09170
 44 Sn    0.00000   -0.36597   -0.81253
 45 O    -0.16685    0.28659   -0.03436
 46 O     0.16685    0.28659   -0.03436
 47 O    -0.00000    0.04386   -0.13193
 48 O     0.00000   -0.00172    1.34782
 49 Sn   -0.00000    0.00445   -2.20627
 50 Sn    0.00000   -0.01336    1.62449
 51 O    -2.41408    0.02557   -0.78722
 52 O     2.41408    0.02557   -0.78722
 53 O    -0.00000    0.01426   -0.13785
 54 O    -0.00000    0.01217    0.16309
 55 Sn    0.00000   -0.02241    0.95832
 56 Sn    0.00000   -0.10355    0.40995
 57 O    -0.96500   -0.03253   -0.06553
 58 O     0.96500   -0.03253   -0.06553
 59 O    -0.00000    0.00995   -0.55189
 60 O     0.00000   -0.00100    0.05148
 61 Sn    0.00000   -0.00492   -0.12110
 62 Sn    0.00000   -0.00937   -0.05979
 63 O     0.02219    0.00592    0.02507
 64 O    -0.02219    0.00592    0.02507
 65 O     0.00000   -0.03157    0.17646
 66 O     0.00000   -0.05554    0.01501
 67 Sn    0.00000   -0.09880    0.16044
 68 Sn   -0.00000    0.33334   -0.19214
 69 O    -0.45709   -0.52080    0.38535
 70 O     0.45709   -0.52080    0.38535
 71 O     0.00000   -0.07907   -0.12269
 72 N    -0.00000    0.51470   -0.14684
 73 N     0.00000   -0.38559    0.02960
 74 O    -0.00000    0.19027   -0.03347
 75 O    -0.00000    0.16877    0.13407

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                
       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    3.257119   24.962194    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.123606   26.303928    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.990654   27.152085    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.538989   24.596750    ( 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  06:01:58  -2.33   +inf  -458.312257    4      1      
iter:   2  06:03:56  -2.44  -2.42  -459.077034    4      1      
iter:   3  06:05:50  -2.89  -2.17  -457.981927    34     1      
iter:   4  06:07:46  -3.29  -2.70  -457.941931    4      1      
iter:   5  06:09:40  -3.43  -2.90  -457.926799    3      1      
iter:   6  06:11:34  -3.47  -3.09  -457.918069    3      1      
iter:   7  06:13:29  -3.50  -3.30  -457.908208    3      1      
iter:   8  06:15:24  -4.46  -3.51  -457.911504    3      1      
iter:   9  06:17:20  -4.61  -3.59  -457.909443    3      1      
iter:  10  06:19:17  -4.38  -3.66  -457.910154    3      1      
iter:  11  06:21:14  -4.77  -3.92  -457.910560    3      1      
iter:  12  06:23:10  -4.81  -4.02  -457.911321    3      1      
iter:  13  06:25:06  -5.54  -4.26  -457.911207    2      1      
iter:  14  06:27:02  -5.90  -4.33  -457.910268    2      1      
iter:  15  06:28:57  -6.10  -4.40  -457.910925    2      1      
iter:  16  06:30:55  -6.35  -4.49  -457.910826    2      1      
iter:  17  06:32:51  -6.41  -4.62  -457.910963    2      1      
iter:  18  06:34:39  -6.91  -4.80  -457.911067    2      1      
iter:  19  06:36:20  -6.93  -4.83  -457.910761    2      1      
iter:  20  06:38:00  -7.50  -4.97  -457.910782    2      1      

Converged after 20 iterations.

Dipole moment: (-61.841980, -42.512774, -0.390409) |e|*Ang

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

Kinetic:       +809.423878
Potential:     -764.327240
External:        +0.000000
XC:            -522.638158
Entropy (-ST):   -0.516049
Local:          +19.888762
--------------------------
Free energy:   -458.168806
Extrapolated:  -457.910782

Fermi level: -6.83533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.02680    0.19367
  0   322     -6.88210    0.13663
  0   323     -6.86687    0.12849
  0   324     -6.71566    0.05157

  1   321     -7.03122    0.38951
  1   322     -6.88129    0.27240
  1   323     -6.86849    0.25873
  1   324     -6.37441    0.00438



Forces in eV/Ang:
  0 O    -0.00000    0.00167    1.34710
  1 Sn   -0.00000    0.00151   -2.25365
  2 Sn   -0.00000    0.01378    1.62427
  3 O    -2.39317   -0.00035   -0.76681
  4 O     2.39317   -0.00035   -0.76681
  5 O     0.00000   -0.01528   -0.13872
  6 O     0.00000   -0.01488    0.16521
  7 Sn    0.00000   -0.00159    0.92148
  8 Sn   -0.00000    0.13711    0.45855
  9 O    -0.91917    0.01448   -0.02232
 10 O     0.91917    0.01448   -0.02232
 11 O    -0.00000    0.01758   -0.53792
 12 O    -0.00000    0.00207    0.05300
 13 Sn   -0.00000    0.02891   -0.09059
 14 Sn   -0.00000    0.01056   -0.00987
 15 O     0.02406   -0.00441    0.01279
 16 O    -0.02406   -0.00441    0.01279
 17 O    -0.00000    0.00633    0.09373
 18 O    -0.00000    0.00999   -0.01336
 19 Sn   -0.00000    0.04797    0.20871
 20 Sn   -0.00000    0.03705   -0.32473
 21 O    -0.11673    0.02908    0.09797
 22 O     0.11673    0.02908    0.09797
 23 O    -0.00000    0.03766   -0.08748
 24 O    -0.00000    0.00004    1.30404
 25 Sn    0.00000   -0.00595   -2.20686
 26 Sn    0.00000   -0.00060    1.59928
 27 O    -2.41535   -0.02531   -0.78683
 28 O     2.41535   -0.02531   -0.78683
 29 O    -0.00000    0.00169   -0.20216
 30 O    -0.00000    0.00206    0.19220
 31 Sn   -0.00000    0.02224    0.95413
 32 Sn    0.00000   -0.02388    0.61506
 33 O    -0.95634    0.03181   -0.07825
 34 O     0.95634    0.03181   -0.07825
 35 O    -0.00000    0.01098   -0.53669
 36 O     0.00000   -0.00074    0.04105
 37 Sn    0.00000   -0.00977   -0.09616
 38 Sn   -0.00000    0.00735   -0.02905
 39 O     0.03339   -0.00317    0.01599
 40 O    -0.03339   -0.00317    0.01599
 41 O    -0.00000    0.01403    0.12527
 42 O    -0.00000    0.03049   -0.03573
 43 Sn   -0.00000    0.04309    0.09920
 44 Sn    0.00000   -0.33096   -0.97014
 45 O    -0.18636    0.30664   -0.01548
 46 O     0.18636    0.30664   -0.01548
 47 O    -0.00000    0.04222   -0.13467
 48 O     0.00000   -0.00174    1.34805
 49 Sn   -0.00000    0.00446   -2.20873
 50 Sn    0.00000   -0.01334    1.62249
 51 O    -2.41515    0.02556   -0.78644
 52 O     2.41515    0.02556   -0.78644
 53 O    -0.00000    0.01425   -0.13493
 54 O    -0.00000    0.01217    0.16515
 55 Sn    0.00000   -0.02237    0.95578
 56 Sn    0.00000   -0.10348    0.40627
 57 O    -0.96504   -0.03262   -0.06449
 58 O     0.96504   -0.03262   -0.06449
 59 O    -0.00000    0.00991   -0.54981
 60 O     0.00000   -0.00103    0.05410
 61 Sn    0.00000   -0.00302   -0.12767
 62 Sn    0.00000   -0.00909   -0.06216
 63 O     0.02365    0.00555    0.02609
 64 O    -0.02365    0.00555    0.02609
 65 O     0.00000   -0.03315    0.18070
 66 O     0.00000   -0.05733    0.01359
 67 Sn    0.00000   -0.09896    0.16786
 68 Sn   -0.00000    0.34601   -0.19548
 69 O    -0.46728   -0.53442    0.39365
 70 O     0.46728   -0.53442    0.39365
 71 O     0.00000   -0.08237   -0.12861
 72 N    -0.00000    0.78124   -0.31068
 73 N     0.00000   -0.35963    0.34952
 74 O    -0.00000    0.13713   -0.27594
 75 O     0.00000   -0.10935    0.37977

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    3.268353   24.965823    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.106660   26.337400    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.008239   27.152225    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.542635   24.602364    ( 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  06:41:55  -2.07   +inf  -458.570851    4      1      
iter:   2  06:43:49  -2.28  -2.34  -459.342527    4      1      
iter:   3  06:45:43  -2.72  -2.12  -458.060568    34     1      
iter:   4  06:47:37  -3.10  -2.63  -458.010973    4      1      
iter:   5  06:49:32  -3.26  -2.79  -457.983349    3      1      
iter:   6  06:51:27  -3.15  -2.88  -457.951350    3      1      
iter:   7  06:53:23  -3.39  -3.26  -457.943642    3      1      
iter:   8  06:55:20  -3.87  -3.50  -457.947710    3      1      
iter:   9  06:57:16  -4.11  -3.51  -457.943224    3      1      
iter:  10  06:59:13  -4.19  -3.57  -457.942456    3      1      
iter:  11  07:01:10  -4.35  -3.72  -457.945992    3      1      
iter:  12  07:03:07  -4.86  -3.91  -457.945424    3      1      
iter:  13  07:05:04  -5.17  -3.99  -457.945721    2      1      
iter:  14  07:07:01  -5.43  -4.13  -457.944402    2      1      
iter:  15  07:08:56  -5.93  -4.40  -457.944488    2      1      
iter:  16  07:10:52  -6.30  -4.44  -457.944002    2      1      
iter:  17  07:12:48  -6.29  -4.49  -457.944304    2      1      
iter:  18  07:14:44  -6.31  -4.71  -457.944632    2      1      
iter:  19  07:16:32  -6.87  -4.78  -457.944403    2      1      
iter:  20  07:18:12  -7.05  -4.82  -457.944626    2      1      
iter:  21  07:19:52  -7.26  -4.93  -457.944540    2      1      
iter:  22  07:21:33  -8.06  -5.26  -457.944520    2      1      

Converged after 22 iterations.

Dipole moment: (-61.844317, -42.498200, -0.402463) |e|*Ang

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

Kinetic:       +808.729887
Potential:     -764.027855
External:        +0.000000
XC:            -522.270139
Entropy (-ST):   -0.510511
Local:          +19.878842
--------------------------
Free energy:   -458.199776
Extrapolated:  -457.944520

Fermi level: -6.84459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04247    0.19524
  0   322     -6.91452    0.14845
  0   323     -6.85239    0.11544
  0   324     -6.72696    0.05238

  1   321     -7.04719    0.39267
  1   322     -6.91456    0.29694
  1   323     -6.85358    0.23221
  1   324     -6.38493    0.00444



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34941
  1 Sn   -0.00000    0.00150   -2.25538
  2 Sn   -0.00000    0.01379    1.61970
  3 O    -2.39221   -0.00034   -0.76632
  4 O     2.39221   -0.00034   -0.76632
  5 O     0.00000   -0.01526   -0.13698
  6 O     0.00000   -0.01484    0.16891
  7 Sn    0.00000   -0.00164    0.91712
  8 Sn   -0.00000    0.13696    0.45261
  9 O    -0.91939    0.01456   -0.02074
 10 O     0.91939    0.01456   -0.02074
 11 O    -0.00000    0.01773   -0.53426
 12 O    -0.00000    0.00225    0.05813
 13 Sn   -0.00000    0.02745   -0.09834
 14 Sn   -0.00000    0.00974   -0.01522
 15 O     0.02560   -0.00393    0.01431
 16 O    -0.02560   -0.00393    0.01431
 17 O    -0.00000    0.01050    0.10435
 18 O    -0.00000    0.01557   -0.01345
 19 Sn   -0.00000    0.04612    0.22269
 20 Sn   -0.00000    0.00081   -0.34781
 21 O    -0.12046    0.03160    0.09729
 22 O     0.12046    0.03160    0.09729
 23 O    -0.00000    0.04585   -0.09471
 24 O    -0.00000    0.00004    1.30636
 25 Sn    0.00000   -0.00595   -2.20860
 26 Sn    0.00000   -0.00059    1.59469
 27 O    -2.41442   -0.02531   -0.78634
 28 O     2.41442   -0.02531   -0.78634
 29 O    -0.00000    0.00167   -0.20040
 30 O    -0.00000    0.00204    0.19591
 31 Sn   -0.00000    0.02221    0.94968
 32 Sn    0.00000   -0.02378    0.60876
 33 O    -0.95669    0.03186   -0.07658
 34 O     0.95669    0.03186   -0.07658
 35 O    -0.00000    0.01088   -0.53298
 36 O     0.00000   -0.00081    0.04676
 37 Sn    0.00000   -0.01049   -0.10769
 38 Sn   -0.00000    0.00800   -0.03399
 39 O     0.03536   -0.00306    0.01822
 40 O    -0.03536   -0.00306    0.01822
 41 O    -0.00000    0.01163    0.13699
 42 O    -0.00000    0.02756   -0.03664
 43 Sn   -0.00000    0.04378    0.10753
 44 Sn    0.00000   -0.29220   -1.12272
 45 O    -0.21236    0.33075    0.01117
 46 O     0.21236    0.33075    0.01117
 47 O    -0.00000    0.03992   -0.13980
 48 O     0.00000   -0.00170    1.35035
 49 Sn   -0.00000    0.00446   -2.21045
 50 Sn    0.00000   -0.01335    1.61793
 51 O    -2.41421    0.02556   -0.78595
 52 O     2.41421    0.02556   -0.78595
 53 O    -0.00000    0.01424   -0.13320
 54 O    -0.00000    0.01214    0.16883
 55 Sn    0.00000   -0.02229    0.95142
 56 Sn    0.00000   -0.10343    0.40069
 57 O    -0.96531   -0.03275   -0.06287
 58 O     0.96531   -0.03275   -0.06287
 59 O    -0.00000    0.00986   -0.54619
 60 O     0.00000   -0.00109    0.05823
 61 Sn    0.00000   -0.00068   -0.13678
 62 Sn    0.00000   -0.00890   -0.06623
 63 O     0.02552    0.00491    0.02792
 64 O    -0.02552    0.00491    0.02792
 65 O     0.00000   -0.03519    0.18686
 66 O     0.00000   -0.05982    0.01157
 67 Sn    0.00000   -0.09781    0.17719
 68 Sn   -0.00000    0.36209   -0.20036
 69 O    -0.47854   -0.55008    0.40285
 70 O     0.47854   -0.55008    0.40285
 71 O     0.00000   -0.08618   -0.13626
 72 N    -0.00000    1.05128   -0.56893
 73 N     0.00000   -0.04000    0.67088
 74 O     0.00000   -0.11971   -0.51856
 75 O     0.00000   -0.49147    0.61856

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    3.275345   24.967299    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.098316   26.361855    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.016759   27.148093    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.544399   24.608042    ( 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  07:25:28  -2.41   +inf  -458.000321    3      1      
iter:   2  07:27:23  -2.85  -2.85  -458.158792    4      1      
iter:   3  07:29:18  -3.31  -2.70  -458.003832    5      1      
iter:   4  07:31:13  -3.49  -3.16  -457.985863    4      1      
iter:   5  07:33:07  -3.57  -3.39  -457.975088    3      1      
iter:   6  07:35:02  -4.07  -3.42  -457.983947    3      1      
iter:   7  07:36:57  -4.21  -3.54  -457.972579    3      1      
iter:   8  07:38:53  -4.43  -3.56  -457.975008    3      1      
iter:   9  07:40:49  -4.75  -3.75  -457.975675    3      1      
iter:  10  07:42:46  -4.86  -3.96  -457.977425    3      1      
iter:  11  07:44:43  -5.06  -4.21  -457.977423    2      1      
iter:  12  07:46:40  -5.25  -4.29  -457.976597    2      1      
iter:  13  07:48:38  -5.83  -4.56  -457.976731    2      1      
iter:  14  07:50:36  -6.33  -4.62  -457.976322    2      1      
iter:  15  07:52:35  -6.62  -4.70  -457.976625    2      1      
iter:  16  07:54:21  -6.97  -4.89  -457.976579    2      1      
iter:  17  07:56:03  -7.23  -5.04  -457.976667    2      1      
iter:  18  07:57:45  -7.19  -5.14  -457.976547    2      1      
iter:  19  07:59:26  -7.67  -5.36  -457.976568    2      1      

Converged after 19 iterations.

Dipole moment: (-61.846125, -42.495863, -0.380181) |e|*Ang

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

Kinetic:       +808.929913
Potential:     -764.341393
External:        +0.000000
XC:            -522.188645
Entropy (-ST):   -0.502155
Local:          +19.874634
--------------------------
Free energy:   -458.227645
Extrapolated:  -457.976568

Fermi level: -6.82533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.02904    0.19659
  0   322     -6.91022    0.15563
  0   323     -6.81788    0.10698
  0   324     -6.71018    0.05338

  1   321     -7.03396    0.39536
  1   322     -6.91067    0.31168
  1   323     -6.81884    0.21501
  1   324     -6.36766    0.00453



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.35037
  1 Sn   -0.00000    0.00150   -2.25872
  2 Sn   -0.00000    0.01379    1.61922
  3 O    -2.39040   -0.00034   -0.76466
  4 O     2.39040   -0.00034   -0.76466
  5 O     0.00000   -0.01524   -0.13464
  6 O     0.00000   -0.01482    0.17162
  7 Sn    0.00000   -0.00167    0.91379
  8 Sn   -0.00000    0.13683    0.44769
  9 O    -0.91952    0.01462   -0.01935
 10 O     0.91952    0.01462   -0.01935
 11 O    -0.00000    0.01784   -0.53130
 12 O    -0.00000    0.00235    0.06231
 13 Sn   -0.00000    0.02627   -0.10461
 14 Sn   -0.00000    0.00912   -0.01944
 15 O     0.02688   -0.00356    0.01564
 16 O    -0.02688   -0.00356    0.01564
 17 O    -0.00000    0.01361    0.11313
 18 O    -0.00000    0.01963   -0.01316
 19 Sn   -0.00000    0.04505    0.23239
 20 Sn    0.00000   -0.02606   -0.36949
 21 O    -0.12367    0.03385    0.09747
 22 O     0.12367    0.03385    0.09747
 23 O    -0.00000    0.05274   -0.09851
 24 O    -0.00000    0.00004    1.30734
 25 Sn    0.00000   -0.00594   -2.21194
 26 Sn    0.00000   -0.00059    1.59421
 27 O    -2.41261   -0.02530   -0.78468
 28 O     2.41261   -0.02530   -0.78468
 29 O    -0.00000    0.00166   -0.19804
 30 O    -0.00000    0.00203    0.19863
 31 Sn   -0.00000    0.02220    0.94628
 32 Sn    0.00000   -0.02371    0.60362
 33 O    -0.95690    0.03188   -0.07514
 34 O     0.95690    0.03188   -0.07514
 35 O    -0.00000    0.01080   -0.53001
 36 O     0.00000   -0.00087    0.05128
 37 Sn    0.00000   -0.01081   -0.11667
 38 Sn   -0.00000    0.00847   -0.03773
 39 O     0.03693   -0.00304    0.02003
 40 O    -0.03693   -0.00304    0.02003
 41 O    -0.00000    0.00971    0.14625
 42 O    -0.00000    0.02533   -0.03712
 43 Sn   -0.00000    0.04429    0.11431
 44 Sn    0.00000   -0.26357   -1.22938
 45 O    -0.23389    0.34861    0.03353
 46 O     0.23389    0.34861    0.03353
 47 O    -0.00000    0.03722   -0.14069
 48 O     0.00000   -0.00170    1.35131
 49 Sn   -0.00000    0.00446   -2.21379
 50 Sn    0.00000   -0.01336    1.61746
 51 O    -2.41240    0.02555   -0.78429
 52 O     2.41240    0.02555   -0.78429
 53 O    -0.00000    0.01424   -0.13087
 54 O    -0.00000    0.01214    0.17152
 55 Sn    0.00000   -0.02225    0.94808
 56 Sn    0.00000   -0.10339    0.39606
 57 O    -0.96547   -0.03284   -0.06148
 58 O     0.96547   -0.03284   -0.06148
 59 O    -0.00000    0.00984   -0.54326
 60 O     0.00000   -0.00111    0.06170
 61 Sn   -0.00000    0.00095   -0.14416
 62 Sn    0.00000   -0.00873   -0.06952
 63 O     0.02703    0.00448    0.02935
 64 O    -0.02703    0.00448    0.02935
 65 O     0.00000   -0.03656    0.19221
 66 O     0.00000   -0.06148    0.01010
 67 Sn    0.00000   -0.09697    0.18401
 68 Sn   -0.00000    0.37362   -0.20760
 69 O    -0.48702   -0.56132    0.41053
 70 O     0.48702   -0.56132    0.41053
 71 O     0.00000   -0.08898   -0.14082
 72 N    -0.00000    1.20998   -0.73198
 73 N     0.00000   -0.08821    0.66457
 74 O     0.00000   -0.04908   -0.37171
 75 O     0.00000   -0.71824    0.75856

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    3.273394   24.969096    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.098947   26.364819    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.012386   27.143088    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.548201   24.614441    ( 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  08:03:26  -3.23   +inf  -458.090005    3      1      
iter:   2  08:05:25  -3.48  -2.85  -458.015912    5      1      
iter:   3  08:07:23  -3.78  -2.66  -458.015327    4      1      
iter:   4  08:09:24  -4.32  -3.11  -457.982155    4      1      
iter:   5  08:11:24  -4.33  -3.58  -457.975593    3      1      
iter:   6  08:13:26  -4.94  -3.72  -457.978149    3      1      
iter:   7  08:15:27  -5.06  -3.85  -457.977949    3      1      
iter:   8  08:17:26  -4.78  -3.89  -457.976532    3      1      
iter:   9  08:19:25  -5.22  -4.31  -457.975385    2      1      
iter:  10  08:21:24  -5.36  -4.29  -457.975871    2      1      
iter:  11  08:23:22  -5.65  -4.43  -457.976227    2      1      
iter:  12  08:25:19  -5.87  -4.64  -457.976583    2      1      
iter:  13  08:27:15  -6.34  -4.76  -457.976396    2      1      
iter:  14  08:28:55  -6.73  -4.92  -457.976433    2      1      
iter:  15  08:30:36  -6.95  -4.98  -457.976102    2      1      
iter:  16  08:32:17  -7.19  -4.97  -457.976257    2      1      
iter:  17  08:33:58  -7.46  -5.15  -457.976319    2      1      

Converged after 17 iterations.

Dipole moment: (-61.846204, -42.501237, -0.357782) |e|*Ang

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

Kinetic:       +809.449882
Potential:     -764.763104
External:        +0.000000
XC:            -522.291740
Entropy (-ST):   -0.501328
Local:          +19.879306
--------------------------
Free energy:   -458.226983
Extrapolated:  -457.976319

Fermi level: -6.80650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01102    0.19677
  0   322     -6.89078    0.15534
  0   323     -6.79870    0.10678
  0   324     -6.69207    0.05367

  1   321     -7.01600    0.39574
  1   322     -6.89129    0.31116
  1   323     -6.79966    0.21462
  1   324     -6.34950    0.00456



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35031
  1 Sn   -0.00000    0.00150   -2.25917
  2 Sn   -0.00000    0.01380    1.61782
  3 O    -2.39069   -0.00034   -0.76485
  4 O     2.39069   -0.00034   -0.76485
  5 O     0.00000   -0.01523   -0.13468
  6 O     0.00000   -0.01482    0.17146
  7 Sn    0.00000   -0.00169    0.91344
  8 Sn   -0.00000    0.13685    0.44745
  9 O    -0.91956    0.01464   -0.01951
 10 O     0.91956    0.01464   -0.01951
 11 O    -0.00000    0.01786   -0.53128
 12 O    -0.00000    0.00237    0.06252
 13 Sn   -0.00000    0.02599   -0.10497
 14 Sn   -0.00000    0.00908   -0.01974
 15 O     0.02685   -0.00344    0.01587
 16 O    -0.02685   -0.00344    0.01587
 17 O    -0.00000    0.01386    0.11433
 18 O    -0.00000    0.02008   -0.01237
 19 Sn   -0.00000    0.04486    0.23303
 20 Sn    0.00000   -0.02996   -0.37498
 21 O    -0.12385    0.03454    0.09869
 22 O     0.12385    0.03454    0.09869
 23 O    -0.00000    0.05307   -0.09747
 24 O    -0.00000    0.00004    1.30727
 25 Sn    0.00000   -0.00595   -2.21238
 26 Sn    0.00000   -0.00059    1.59281
 27 O    -2.41290   -0.02531   -0.78486
 28 O     2.41290   -0.02531   -0.78486
 29 O    -0.00000    0.00166   -0.19808
 30 O    -0.00000    0.00202    0.19847
 31 Sn   -0.00000    0.02221    0.94594
 32 Sn    0.00000   -0.02370    0.60345
 33 O    -0.95695    0.03188   -0.07529
 34 O     0.95695    0.03188   -0.07529
 35 O    -0.00000    0.01078   -0.53000
 36 O     0.00000   -0.00089    0.05133
 37 Sn    0.00000   -0.01046   -0.11725
 38 Sn   -0.00000    0.00860   -0.03784
 39 O     0.03690   -0.00308    0.02035
 40 O    -0.03690   -0.00308    0.02035
 41 O    -0.00000    0.00941    0.14744
 42 O    -0.00000    0.02476   -0.03616
 43 Sn   -0.00000    0.04472    0.11496
 44 Sn    0.00000   -0.26223   -1.18754
 45 O    -0.23566    0.35116    0.03582
 46 O     0.23566    0.35116    0.03582
 47 O    -0.00000    0.03704   -0.14043
 48 O     0.00000   -0.00167    1.35124
 49 Sn   -0.00000    0.00446   -2.21423
 50 Sn    0.00000   -0.01336    1.61606
 51 O    -2.41270    0.02556   -0.78448
 52 O     2.41270    0.02556   -0.78448
 53 O    -0.00000    0.01424   -0.13091
 54 O    -0.00000    0.01214    0.17136
 55 Sn    0.00000   -0.02225    0.94775
 56 Sn    0.00000   -0.10342    0.39590
 57 O    -0.96550   -0.03285   -0.06165
 58 O     0.96550   -0.03285   -0.06165
 59 O    -0.00000    0.00985   -0.54327
 60 O     0.00000   -0.00111    0.06173
 61 Sn   -0.00000    0.00092   -0.14430
 62 Sn    0.00000   -0.00881   -0.06948
 63 O     0.02696    0.00438    0.02956
 64 O    -0.02696    0.00438    0.02956
 65 O     0.00000   -0.03632    0.19250
 66 O     0.00000   -0.06121    0.01034
 67 Sn    0.00000   -0.09691    0.18474
 68 Sn   -0.00000    0.37249   -0.20858
 69 O    -0.48570   -0.56046    0.41003
 70 O     0.48570   -0.56046    0.41003
 71 O     0.00000   -0.08891   -0.13978
 72 N    -0.00000    1.34845   -0.80376
 73 N     0.00000   -0.51232    0.35646
 74 O    -0.00000    0.39130    0.02577
 75 O     0.00000   -0.84277    0.72192

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    3.267459   24.975675    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.092982   26.373010    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.012222   27.145998    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.554645   24.629370    ( 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  -2.92   +inf  -458.102924    4      1      
iter:   2  08:39:57  -2.80  -2.50  -458.780718    4      1      
iter:   3  08:41:56  -3.32  -2.25  -458.019509    33     1      
iter:   4  08:43:56  -3.83  -2.99  -457.998408    4      1      
iter:   5  08:45:56  -3.99  -3.16  -457.986724    3      1      
iter:   6  08:47:57  -3.88  -3.30  -457.971391    3      1      
iter:   7  08:49:58  -4.76  -3.84  -457.975113    3      1      
iter:   8  08:52:00  -4.93  -3.75  -457.975623    3      1      
iter:   9  08:54:02  -4.70  -3.81  -457.971879    2      1      
iter:  10  08:56:03  -5.25  -4.16  -457.971388    2      1      
iter:  11  08:58:03  -5.68  -4.28  -457.971363    2      1      
iter:  12  08:59:59  -5.83  -4.37  -457.971257    2      1      
iter:  13  09:01:53  -6.06  -4.64  -457.971397    2      1      
iter:  14  09:03:35  -6.62  -4.71  -457.971380    2      1      
iter:  15  09:05:16  -6.82  -4.87  -457.971119    2      1      
iter:  16  09:06:57  -7.24  -4.87  -457.971315    2      1      
iter:  17  09:08:37  -7.36  -5.02  -457.971413    2      1      
iter:  18  09:10:18  -7.60  -5.14  -457.971391    2      1      

Converged after 18 iterations.

Dipole moment: (-61.846180, -42.503000, -0.365219) |e|*Ang

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

Kinetic:       +808.453119
Potential:     -764.021761
External:        +0.000000
XC:            -522.025228
Entropy (-ST):   -0.501264
Local:          +19.873112
--------------------------
Free energy:   -458.222023
Extrapolated:  -457.971391

Fermi level: -6.81284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01716    0.19672
  0   322     -6.89876    0.15611
  0   323     -6.80394    0.10617
  0   324     -6.69805    0.05353

  1   321     -7.02217    0.39566
  1   322     -6.89936    0.31277
  1   323     -6.80492    0.21343
  1   324     -6.35543    0.00454



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.35094
  1 Sn   -0.00000    0.00149   -2.25914
  2 Sn   -0.00000    0.01379    1.61893
  3 O    -2.39197   -0.00034   -0.76503
  4 O     2.39197   -0.00034   -0.76503
  5 O     0.00000   -0.01524   -0.13413
  6 O     0.00000   -0.01483    0.17206
  7 Sn    0.00000   -0.00171    0.91360
  8 Sn   -0.00000    0.13684    0.44696
  9 O    -0.91945    0.01467   -0.01884
 10 O     0.91945    0.01467   -0.01884
 11 O    -0.00000    0.01785   -0.53076
 12 O    -0.00000    0.00234    0.06316
 13 Sn   -0.00000    0.02535   -0.10552
 14 Sn   -0.00000    0.00904   -0.02051
 15 O     0.02694   -0.00324    0.01576
 16 O    -0.02694   -0.00324    0.01576
 17 O    -0.00000    0.01447    0.11501
 18 O    -0.00000    0.02112   -0.01265
 19 Sn   -0.00000    0.04438    0.23467
 20 Sn    0.00000   -0.03378   -0.37436
 21 O    -0.12474    0.03554    0.09849
 22 O     0.12474    0.03554    0.09849
 23 O    -0.00000    0.05257   -0.09972
 24 O    -0.00000    0.00004    1.30793
 25 Sn    0.00000   -0.00595   -2.21236
 26 Sn    0.00000   -0.00059    1.59394
 27 O    -2.41418   -0.02531   -0.78504
 28 O     2.41418   -0.02531   -0.78504
 29 O    -0.00000    0.00165   -0.19755
 30 O    -0.00000    0.00201    0.19905
 31 Sn   -0.00000    0.02221    0.94609
 32 Sn    0.00000   -0.02366    0.60316
 33 O    -0.95682    0.03183   -0.07464
 34 O     0.95682    0.03183   -0.07464
 35 O    -0.00000    0.01074   -0.52948
 36 O     0.00000   -0.00094    0.05160
 37 Sn    0.00000   -0.00973   -0.11804
 38 Sn   -0.00000    0.00891   -0.03844
 39 O     0.03703   -0.00324    0.02036
 40 O    -0.03703   -0.00324    0.02036
 41 O    -0.00000    0.00894    0.14863
 42 O    -0.00000    0.02376   -0.03677
 43 Sn   -0.00000    0.04504    0.11792
 44 Sn    0.00000   -0.27128   -1.07453
 45 O    -0.24118    0.35383    0.04019
 46 O     0.24118    0.35383    0.04019
 47 O    -0.00000    0.03726   -0.14419
 48 O     0.00000   -0.00170    1.35188
 49 Sn   -0.00000    0.00447   -2.21420
 50 Sn    0.00000   -0.01335    1.61718
 51 O    -2.41397    0.02556   -0.78465
 52 O     2.41397    0.02556   -0.78465
 53 O    -0.00000    0.01425   -0.13036
 54 O    -0.00000    0.01216    0.17196
 55 Sn    0.00000   -0.02223    0.94794
 56 Sn    0.00000   -0.10344    0.39554
 57 O    -0.96535   -0.03283   -0.06101
 58 O     0.96535   -0.03283   -0.06101
 59 O    -0.00000    0.00990   -0.54275
 60 O     0.00000   -0.00104    0.06203
 61 Sn   -0.00000    0.00086   -0.14423
 62 Sn    0.00000   -0.00904   -0.06942
 63 O     0.02702    0.00435    0.02941
 64 O    -0.02702    0.00435    0.02941
 65 O     0.00000   -0.03603    0.19161
 66 O     0.00000   -0.06089    0.00952
 67 Sn    0.00000   -0.09617    0.18605
 68 Sn   -0.00000    0.37016   -0.20600
 69 O    -0.48375   -0.55795    0.40621
 70 O     0.48375   -0.55795    0.40621
 71 O     0.00000   -0.08798   -0.14123
 72 N    -0.00000    1.69243   -0.78427
 73 N     0.00000   -0.42629    0.38497
 74 O    -0.00000    0.29564   -0.00200
 75 O     0.00000   -1.16715    0.61981

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    3.257448   24.981012    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.093778   26.362070    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.004186   27.149209    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.558359   24.639596    ( 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  09:14:16  -2.71   +inf  -457.965535    4      1      
iter:   2  09:16:15  -3.23  -3.00  -457.976263    4      1      
iter:   3  09:18:13  -3.41  -3.12  -457.932017    4      1      
iter:   4  09:20:09  -3.64  -3.07  -457.948484    4      1      
iter:   5  09:22:03  -4.09  -3.63  -457.944617    3      1      
iter:   6  09:24:00  -4.28  -3.81  -457.944064    2      1      
iter:   7  09:25:57  -4.36  -3.93  -457.942901    3      1      
iter:   8  09:27:54  -4.61  -4.12  -457.942685    2      1      
iter:   9  09:29:50  -4.98  -4.28  -457.942863    2      1      
iter:  10  09:31:45  -5.44  -4.40  -457.942002    3      1      
iter:  11  09:33:42  -5.80  -4.42  -457.942867    3      1      
iter:  12  09:35:38  -6.08  -4.53  -457.942677    2      1      
iter:  13  09:37:34  -6.35  -4.63  -457.942497    2      1      
iter:  14  09:39:32  -6.59  -4.70  -457.942529    2      1      
iter:  15  09:41:27  -6.92  -4.76  -457.942588    2      1      
iter:  16  09:43:13  -7.05  -4.97  -457.942758    2      1      
iter:  17  09:44:54  -7.55  -4.94  -457.942504    2      1      

Converged after 17 iterations.

Dipole moment: (-61.845056, -42.507318, -0.381073) |e|*Ang

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

Kinetic:       +807.866396
Potential:     -763.483170
External:        +0.000000
XC:            -521.945702
Entropy (-ST):   -0.507441
Local:          +19.873692
--------------------------
Free energy:   -458.196224
Extrapolated:  -457.942504

Fermi level: -6.82645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.02675    0.19580
  0   322     -6.90269    0.15153
  0   323     -6.82730    0.11158
  0   324     -6.71024    0.05295

  1   321     -7.03163    0.39384
  1   322     -6.90311    0.30346
  1   323     -6.82846    0.22446
  1   324     -6.36799    0.00449



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34999
  1 Sn   -0.00000    0.00150   -2.25754
  2 Sn   -0.00000    0.01380    1.61996
  3 O    -2.39004   -0.00034   -0.76521
  4 O     2.39004   -0.00034   -0.76521
  5 O     0.00000   -0.01525   -0.13632
  6 O     0.00000   -0.01484    0.17002
  7 Sn    0.00000   -0.00171    0.91549
  8 Sn   -0.00000    0.13692    0.45025
  9 O    -0.91949    0.01465   -0.02018
 10 O     0.91949    0.01465   -0.02018
 11 O    -0.00000    0.01780   -0.53289
 12 O    -0.00000    0.00231    0.06041
 13 Sn   -0.00000    0.02557   -0.10148
 14 Sn   -0.00000    0.00935   -0.01845
 15 O     0.02605   -0.00329    0.01503
 16 O    -0.02605   -0.00329    0.01503
 17 O    -0.00000    0.01289    0.11005
 18 O    -0.00000    0.01915   -0.01256
 19 Sn   -0.00000    0.04455    0.22856
 20 Sn    0.00000   -0.01842   -0.35988
 21 O    -0.12185    0.03465    0.09813
 22 O     0.12185    0.03465    0.09813
 23 O    -0.00000    0.04821   -0.09778
 24 O    -0.00000    0.00004    1.30694
 25 Sn    0.00000   -0.00594   -2.21075
 26 Sn    0.00000   -0.00059    1.59496
 27 O    -2.41225   -0.02530   -0.78522
 28 O     2.41225   -0.02530   -0.78522
 29 O    -0.00000    0.00166   -0.19973
 30 O    -0.00000    0.00202    0.19702
 31 Sn   -0.00000    0.02224    0.94803
 32 Sn    0.00000   -0.02368    0.60669
 33 O    -0.95680    0.03179   -0.07600
 34 O     0.95680    0.03179   -0.07600
 35 O    -0.00000    0.01075   -0.53164
 36 O     0.00000   -0.00096    0.04820
 37 Sn    0.00000   -0.00902   -0.11220
 38 Sn   -0.00000    0.00885   -0.03622
 39 O     0.03591   -0.00333    0.01940
 40 O    -0.03591   -0.00333    0.01940
 41 O    -0.00000    0.00971    0.14373
 42 O    -0.00000    0.02438   -0.03602
 43 Sn   -0.00000    0.04698    0.11837
 44 Sn    0.00000   -0.29650   -0.91553
 45 O    -0.23376    0.34764    0.03361
 46 O     0.23376    0.34764    0.03361
 47 O    -0.00000    0.03836   -0.14442
 48 O     0.00000   -0.00171    1.35092
 49 Sn   -0.00000    0.00446   -2.21259
 50 Sn    0.00000   -0.01336    1.61821
 51 O    -2.41205    0.02555   -0.78484
 52 O     2.41205    0.02555   -0.78484
 53 O    -0.00000    0.01425   -0.13254
 54 O    -0.00000    0.01217    0.16992
 55 Sn    0.00000   -0.02226    0.94985
 56 Sn    0.00000   -0.10350    0.39876
 57 O    -0.96535   -0.03277   -0.06237
 58 O     0.96535   -0.03277   -0.06237
 59 O    -0.00000    0.00993   -0.54490
 60 O     0.00000   -0.00102    0.05946
 61 Sn    0.00000   -0.00008   -0.13891
 62 Sn    0.00000   -0.00928   -0.06728
 63 O     0.02589    0.00452    0.02852
 64 O    -0.02589    0.00452    0.02852
 65 O     0.00000   -0.03482    0.18769
 66 O     0.00000   -0.05936    0.01035
 67 Sn    0.00000   -0.09759    0.18379
 68 Sn   -0.00000    0.36062   -0.19979
 69 O    -0.47591   -0.54962    0.39904
 70 O     0.47591   -0.54962    0.39904
 71 O     0.00000   -0.08563   -0.13797
 72 N    -0.00000    1.67081   -0.58779
 73 N     0.00000   -0.39549    0.18327
 74 O    -0.00000    0.26788    0.00664
 75 O     0.00000   -1.15123    0.41721

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    3.255295   24.982788    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.095644   26.353370    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    4.000907   27.151428    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.556866   24.638871    ( 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  09:48:51  -3.24   +inf  -457.960432    3      1      
iter:   2  09:50:51  -3.72  -3.26  -457.924900    4      1      
iter:   3  09:52:52  -4.09  -3.01  -457.940586    4      1      
iter:   4  09:54:54  -4.42  -3.60  -457.934982    3      1      
iter:   5  09:56:57  -4.61  -3.92  -457.934547    3      1      
iter:   6  09:58:55  -4.73  -4.04  -457.936114    3      1      
iter:   7  10:00:52  -5.19  -4.06  -457.935136    3      1      
iter:   8  10:02:49  -5.51  -4.24  -457.934361    2      1      
iter:   9  10:04:45  -5.66  -4.53  -457.934246    3      1      
iter:  10  10:06:41  -5.80  -4.67  -457.934154    2      1      
iter:  11  10:08:32  -6.62  -4.77  -457.934570    2      1      
iter:  12  10:10:20  -6.76  -4.90  -457.934369    2      1      
iter:  13  10:11:58  -7.20  -5.01  -457.934483    2      1      
iter:  14  10:13:33  -7.33  -5.07  -457.934361    2      1      
iter:  15  10:15:09  -7.49  -5.31  -457.934407    2      1      

Converged after 15 iterations.

Dipole moment: (-61.844360, -42.507624, -0.393156) |e|*Ang

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

Kinetic:       +807.780129
Potential:     -763.351792
External:        +0.000000
XC:            -521.987119
Entropy (-ST):   -0.510071
Local:          +19.879411
--------------------------
Free energy:   -458.189443
Extrapolated:  -457.934407

Fermi level: -6.83660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.03492    0.19534
  0   322     -6.90755    0.14896
  0   323     -6.84281    0.11456
  0   324     -6.71969    0.05267

  1   321     -7.03969    0.39289
  1   322     -6.90781    0.29817
  1   323     -6.84406    0.23051
  1   324     -6.37763    0.00447



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.34994
  1 Sn   -0.00000    0.00150   -2.25711
  2 Sn   -0.00000    0.01380    1.62043
  3 O    -2.38999   -0.00034   -0.76562
  4 O     2.38999   -0.00034   -0.76562
  5 O     0.00000   -0.01525   -0.13723
  6 O     0.00000   -0.01485    0.16899
  7 Sn    0.00000   -0.00169    0.91653
  8 Sn   -0.00000    0.13697    0.45202
  9 O    -0.91948    0.01464   -0.02068
 10 O     0.91948    0.01464   -0.02068
 11 O    -0.00000    0.01777   -0.53383
 12 O    -0.00000    0.00227    0.05899
 13 Sn   -0.00000    0.02606   -0.09894
 14 Sn   -0.00000    0.00951   -0.01708
 15 O     0.02562   -0.00343    0.01468
 16 O    -0.02562   -0.00343    0.01468
 17 O    -0.00000    0.01176    0.10704
 18 O    -0.00000    0.01790   -0.01287
 19 Sn   -0.00000    0.04459    0.22509
 20 Sn    0.00000   -0.00788   -0.35059
 21 O    -0.12024    0.03342    0.09753
 22 O     0.12024    0.03342    0.09753
 23 O    -0.00000    0.04606   -0.09697
 24 O    -0.00000    0.00004    1.30690
 25 Sn    0.00000   -0.00595   -2.21030
 26 Sn    0.00000   -0.00059    1.59543
 27 O    -2.41220   -0.02530   -0.78562
 28 O     2.41220   -0.02530   -0.78562
 29 O    -0.00000    0.00166   -0.20065
 30 O    -0.00000    0.00202    0.19598
 31 Sn   -0.00000    0.02225    0.94911
 32 Sn    0.00000   -0.02370    0.60853
 33 O    -0.95677    0.03177   -0.07651
 34 O     0.95677    0.03177   -0.07651
 35 O    -0.00000    0.01078   -0.53258
 36 O     0.00000   -0.00093    0.04663
 37 Sn    0.00000   -0.00881   -0.10898
 38 Sn   -0.00000    0.00872   -0.03497
 39 O     0.03536   -0.00333    0.01883
 40 O    -0.03536   -0.00333    0.01883
 41 O    -0.00000    0.01047    0.14074
 42 O    -0.00000    0.02518   -0.03575
 43 Sn   -0.00000    0.04746    0.11638
 44 Sn    0.00000   -0.31146   -0.86769
 45 O    -0.22716    0.34309    0.02693
 46 O     0.22716    0.34309    0.02693
 47 O    -0.00000    0.03919   -0.14484
 48 O     0.00000   -0.00168    1.35088
 49 Sn   -0.00000    0.00446   -2.21215
 50 Sn    0.00000   -0.01336    1.61867
 51 O    -2.41200    0.02555   -0.78524
 52 O     2.41200    0.02555   -0.78524
 53 O    -0.00000    0.01425   -0.13346
 54 O    -0.00000    0.01217    0.16889
 55 Sn    0.00000   -0.02228    0.95093
 56 Sn    0.00000   -0.10353    0.40040
 57 O    -0.96534   -0.03275   -0.06286
 58 O     0.96534   -0.03275   -0.06286
 59 O    -0.00000    0.00993   -0.54582
 60 O     0.00000   -0.00101    0.05825
 61 Sn    0.00000   -0.00084   -0.13602
 62 Sn    0.00000   -0.00934   -0.06617
 63 O     0.02539    0.00467    0.02816
 64 O    -0.02539    0.00467    0.02816
 65 O     0.00000   -0.03442    0.18605
 66 O     0.00000   -0.05895    0.01097
 67 Sn    0.00000   -0.09816    0.18131
 68 Sn   -0.00000    0.35695   -0.19725
 69 O    -0.47335   -0.54683    0.39702
 70 O     0.47335   -0.54683    0.39702
 71 O     0.00000   -0.08485   -0.13723
 72 N    -0.00000    1.57540   -0.62517
 73 N     0.00000   -0.29618    0.27304
 74 O    -0.00000    0.16527   -0.06934
 75 O     0.00000   -1.06018    0.37659

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                
       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    3.248634   24.983437    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.102993   26.323344    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.986822   27.156023    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.555492   24.631666    ( 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  10:18:49  -2.25   +inf  -458.093991    3      1      
iter:   2  10:20:42  -2.60  -2.69  -458.040539    5      1      
iter:   3  10:22:34  -3.08  -2.53  -457.975831    4      1      
iter:   4  10:24:25  -3.41  -2.92  -457.926502    4      1      
iter:   5  10:26:17  -3.53  -3.25  -457.911067    4      1      
iter:   6  10:28:09  -3.91  -3.44  -457.916410    3      1      
iter:   7  10:30:00  -4.27  -3.49  -457.912386    3      1      
iter:   8  10:31:49  -4.36  -3.61  -457.908761    3      1      
iter:   9  10:33:38  -4.59  -3.85  -457.906892    2      1      
iter:  10  10:35:25  -4.77  -3.92  -457.907216    3      1      
iter:  11  10:37:13  -4.92  -4.22  -457.907144    3      1      
iter:  12  10:39:00  -5.40  -4.31  -457.908099    3      1      
iter:  13  10:40:48  -5.93  -4.38  -457.907719    2      1      
iter:  14  10:42:37  -6.28  -4.48  -457.907792    2      1      
iter:  15  10:44:27  -6.53  -4.61  -457.907795    2      1      
iter:  16  10:46:17  -6.81  -4.67  -457.907578    2      1      
iter:  17  10:47:52  -6.78  -4.83  -457.907497    2      1      
iter:  18  10:49:27  -6.89  -4.97  -457.907552    2      1      
iter:  19  10:51:02  -6.93  -5.11  -457.907672    2      1      
iter:  20  10:52:37  -7.68  -5.23  -457.907638    2      1      

Converged after 20 iterations.

Dipole moment: (-61.841997, -42.513203, -0.417545) |e|*Ang

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

Kinetic:       +807.774663
Potential:     -763.152612
External:        +0.000000
XC:            -522.158457
Entropy (-ST):   -0.517077
Local:          +19.887306
--------------------------
Free energy:   -458.166176
Extrapolated:  -457.907638

Fermi level: -6.85787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04885    0.19355
  0   322     -6.91201    0.14047
  0   323     -6.88258    0.12477
  0   324     -6.73797    0.05148

  1   321     -7.05332    0.38931
  1   322     -6.91165    0.28058
  1   323     -6.88416    0.25126
  1   324     -6.39658    0.00437



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.34912
  1 Sn   -0.00000    0.00151   -2.25454
  2 Sn   -0.00000    0.01380    1.62245
  3 O    -2.39110   -0.00034   -0.76685
  4 O     2.39110   -0.00034   -0.76685
  5 O     0.00000   -0.01527   -0.13983
  6 O     0.00000   -0.01488    0.16554
  7 Sn    0.00000   -0.00165    0.92078
  8 Sn   -0.00000    0.13714    0.45804
  9 O    -0.91930    0.01456   -0.02225
 10 O     0.91930    0.01456   -0.02225
 11 O    -0.00000    0.01764   -0.53731
 12 O    -0.00000    0.00217    0.05389
 13 Sn   -0.00000    0.02750   -0.09067
 14 Sn   -0.00000    0.01020   -0.01175
 15 O     0.02386   -0.00385    0.01330
 16 O    -0.02386   -0.00385    0.01330
 17 O    -0.00000    0.00783    0.09609
 18 O    -0.00000    0.01254   -0.01294
 19 Sn   -0.00000    0.04614    0.21244
 20 Sn   -0.00000    0.02669   -0.32227
 21 O    -0.11549    0.03072    0.09748
 22 O     0.11549    0.03072    0.09748
 23 O    -0.00000    0.03832   -0.09108
 24 O    -0.00000    0.00004    1.30608
 25 Sn    0.00000   -0.00596   -2.20772
 26 Sn    0.00000   -0.00059    1.59747
 27 O    -2.41331   -0.02531   -0.78687
 28 O     2.41331   -0.02531   -0.78687
 29 O    -0.00000    0.00167   -0.20326
 30 O    -0.00000    0.00204    0.19253
 31 Sn   -0.00000    0.02227    0.95345
 32 Sn    0.00000   -0.02381    0.61484
 33 O    -0.95648    0.03175   -0.07816
 34 O     0.95648    0.03175   -0.07816
 35 O    -0.00000    0.01087   -0.53608
 36 O     0.00000   -0.00088    0.04104
 37 Sn    0.00000   -0.00833   -0.09709
 38 Sn   -0.00000    0.00813   -0.03033
 39 O     0.03316   -0.00329    0.01691
 40 O    -0.03316   -0.00329    0.01691
 41 O    -0.00000    0.01280    0.12900
 42 O    -0.00000    0.02801   -0.03442
 43 Sn   -0.00000    0.04663    0.10715
 44 Sn    0.00000   -0.34708   -0.73453
 45 O    -0.19895    0.31991   -0.00055
 46 O     0.19895    0.31991   -0.00055
 47 O    -0.00000    0.04174   -0.14257
 48 O     0.00000   -0.00168    1.35006
 49 Sn   -0.00000    0.00447   -2.20958
 50 Sn    0.00000   -0.01336    1.62069
 51 O    -2.41311    0.02556   -0.78648
 52 O     2.41311    0.02556   -0.78648
 53 O    -0.00000    0.01425   -0.13605
 54 O    -0.00000    0.01218    0.16546
 55 Sn    0.00000   -0.02234    0.95517
 56 Sn    0.00000   -0.10358    0.40607
 57 O    -0.96512   -0.03264   -0.06445
 58 O     0.96512   -0.03264   -0.06445
 59 O    -0.00000    0.00996   -0.54928
 60 O     0.00000   -0.00100    0.05409
 61 Sn    0.00000   -0.00293   -0.12638
 62 Sn    0.00000   -0.00946   -0.06197
 63 O     0.02327    0.00511    0.02661
 64 O    -0.02327    0.00511    0.02661
 65 O     0.00000   -0.03253    0.17930
 66 O     0.00000   -0.05654    0.01290
 67 Sn    0.00000   -0.09919    0.17247
 68 Sn   -0.00000    0.34177   -0.18820
 69 O    -0.46137   -0.53181    0.38730
 70 O     0.46137   -0.53181    0.38730
 71 O     0.00000   -0.08146   -0.13099
 72 N    -0.00000    1.25454   -0.50206
 73 N     0.00000   -0.13049    0.32037
 74 O    -0.00000    0.03464   -0.18545
 75 O     0.00000   -0.70365    0.28120

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                
       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    3.251883   24.981151    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.102997   26.323587    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.986392   27.153202    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.555020   24.628429    ( 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  10:56:15  -3.91   +inf  -457.952239    4      1      
iter:   2  10:58:03  -4.07  -3.12  -457.910111    4      1      
iter:   3  10:59:51  -4.43  -2.90  -457.917386    4      1      
iter:   4  11:01:38  -4.97  -3.65  -457.912732    3      1      
iter:   5  11:03:25  -5.14  -4.03  -457.911764    3      1      
iter:   6  11:05:12  -5.41  -4.02  -457.914263    3      1      
iter:   7  11:06:59  -5.50  -4.12  -457.912805    3      1      
iter:   8  11:08:46  -5.67  -4.44  -457.913294    3      1      
iter:   9  11:10:33  -5.97  -4.57  -457.912759    2      1      
iter:  10  11:12:20  -6.22  -4.75  -457.912943    2      1      
iter:  11  11:14:07  -6.58  -4.88  -457.912938    2      1      
iter:  12  11:15:45  -6.94  -5.00  -457.912976    2      1      
iter:  13  11:17:20  -7.19  -5.12  -457.913099    2      1      
iter:  14  11:18:54  -7.79  -5.16  -457.913001    2      1      

Converged after 14 iterations.

Dipole moment: (-61.842301, -42.512287, -0.410987) |e|*Ang

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

Kinetic:       +808.132137
Potential:     -763.440102
External:        +0.000000
XC:            -522.240334
Entropy (-ST):   -0.516442
Local:          +19.893519
--------------------------
Free energy:   -458.171222
Extrapolated:  -457.913001

Fermi level: -6.85217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04391    0.19374
  0   322     -6.90795    0.14132
  0   323     -6.87498    0.12373
  0   324     -6.73254    0.05158

  1   321     -7.04845    0.38970
  1   322     -6.90765    0.28233
  1   323     -6.87652    0.24914
  1   324     -6.39107    0.00438



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34889
  1 Sn   -0.00000    0.00150   -2.25370
  2 Sn   -0.00000    0.01380    1.62361
  3 O    -2.39022   -0.00034   -0.76658
  4 O     2.39022   -0.00034   -0.76658
  5 O     0.00000   -0.01527   -0.14009
  6 O     0.00000   -0.01488    0.16580
  7 Sn    0.00000   -0.00164    0.92048
  8 Sn   -0.00000    0.13710    0.45738
  9 O    -0.91940    0.01456   -0.02220
 10 O     0.91940    0.01456   -0.02220
 11 O    -0.00000    0.01764   -0.53715
 12 O    -0.00000    0.00215    0.05435
 13 Sn   -0.00000    0.02748   -0.09183
 14 Sn   -0.00000    0.01022   -0.01201
 15 O     0.02413   -0.00387    0.01314
 16 O    -0.02413   -0.00387    0.01314
 17 O    -0.00000    0.00816    0.09706
 18 O    -0.00000    0.01305   -0.01296
 19 Sn   -0.00000    0.04629    0.21352
 20 Sn   -0.00000    0.02593   -0.32247
 21 O    -0.11673    0.03096    0.09740
 22 O     0.11673    0.03096    0.09740
 23 O    -0.00000    0.03938   -0.09034
 24 O    -0.00000    0.00004    1.30585
 25 Sn    0.00000   -0.00596   -2.20689
 26 Sn    0.00000   -0.00059    1.59861
 27 O    -2.41243   -0.02530   -0.78659
 28 O     2.41243   -0.02530   -0.78659
 29 O    -0.00000    0.00167   -0.20351
 30 O    -0.00000    0.00204    0.19279
 31 Sn   -0.00000    0.02226    0.95311
 32 Sn    0.00000   -0.02380    0.61415
 33 O    -0.95659    0.03175   -0.07811
 34 O     0.95659    0.03175   -0.07811
 35 O    -0.00000    0.01087   -0.53592
 36 O     0.00000   -0.00087    0.04168
 37 Sn    0.00000   -0.00854   -0.09857
 38 Sn   -0.00000    0.00808   -0.03062
 39 O     0.03350   -0.00333    0.01676
 40 O    -0.03350   -0.00333    0.01676
 41 O    -0.00000    0.01269    0.12978
 42 O    -0.00000    0.02798   -0.03493
 43 Sn   -0.00000    0.04572    0.10762
 44 Sn    0.00000   -0.34194   -0.77649
 45 O    -0.20195    0.32126    0.00178
 46 O     0.20195    0.32126    0.00178
 47 O    -0.00000    0.04146   -0.14014
 48 O     0.00000   -0.00169    1.34983
 49 Sn   -0.00000    0.00447   -2.20875
 50 Sn    0.00000   -0.01336    1.62184
 51 O    -2.41222    0.02555   -0.78621
 52 O     2.41222    0.02555   -0.78621
 53 O    -0.00000    0.01425   -0.13630
 54 O    -0.00000    0.01218    0.16572
 55 Sn    0.00000   -0.02233    0.95485
 56 Sn    0.00000   -0.10355    0.40542
 57 O    -0.96522   -0.03265   -0.06440
 58 O     0.96522   -0.03265   -0.06440
 59 O    -0.00000    0.00995   -0.54911
 60 O     0.00000   -0.00099    0.05455
 61 Sn    0.00000   -0.00270   -0.12794
 62 Sn    0.00000   -0.00944   -0.06238
 63 O     0.02363    0.00517    0.02645
 64 O    -0.02363    0.00517    0.02645
 65 O     0.00000   -0.03285    0.18026
 66 O     0.00000   -0.05704    0.01266
 67 Sn    0.00000   -0.09859    0.17273
 68 Sn   -0.00000    0.34386   -0.19013
 69 O    -0.46368   -0.53346    0.38893
 70 O     0.46368   -0.53346    0.38893
 71 O     0.00000   -0.08205   -0.13059
 72 N    -0.00000    1.20583   -0.56991
 73 N     0.00000   -0.21766    0.28948
 74 O    -0.00000    0.14837   -0.09932
 75 O     0.00000   -0.67642    0.32455

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    3.263532   24.973995    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.096140   26.342337    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.992285   27.145035    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.558091   24.625066    ( 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  11:22:32  -2.42   +inf  -457.962940    3      1      
iter:   2  11:24:22  -2.96  -2.98  -458.031662    4      1      
iter:   3  11:26:11  -3.37  -2.91  -457.947015    4      1      
iter:   4  11:28:01  -3.40  -3.33  -457.940407    3      1      
iter:   5  11:29:52  -3.80  -3.30  -457.945608    3      1      
iter:   6  11:31:45  -3.98  -3.60  -457.938191    2      1      
iter:   7  11:33:36  -4.13  -3.67  -457.939906    3      1      
iter:   8  11:35:29  -4.54  -3.81  -457.939424    3      1      
iter:   9  11:37:20  -4.47  -3.99  -457.941162    3      1      
iter:  10  11:39:10  -4.91  -4.13  -457.939253    3      1      
iter:  11  11:40:58  -5.22  -4.27  -457.940424    3      1      
iter:  12  11:42:44  -5.68  -4.38  -457.939987    2      1      
iter:  13  11:44:31  -6.12  -4.51  -457.939914    2      1      
iter:  14  11:46:16  -6.31  -4.58  -457.939767    2      1      
iter:  15  11:48:02  -6.42  -4.64  -457.939848    2      1      
iter:  16  11:49:41  -6.65  -4.78  -457.940037    2      1      
iter:  17  11:51:16  -7.16  -4.91  -457.939776    2      1      
iter:  18  11:52:52  -7.22  -5.02  -457.940083    2      1      
iter:  19  11:54:27  -7.61  -5.12  -457.939901    2      1      

Converged after 19 iterations.

Dipole moment: (-61.844150, -42.507528, -0.383653) |e|*Ang

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

Kinetic:       +808.733182
Potential:     -764.058604
External:        +0.000000
XC:            -522.242033
Entropy (-ST):   -0.510431
Local:          +19.882770
--------------------------
Free energy:   -458.195116
Extrapolated:  -457.939901

Fermi level: -6.82881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.02662    0.19522
  0   322     -6.89913    0.14864
  0   323     -6.83578    0.11498
  0   324     -6.71170    0.05259

  1   321     -7.03142    0.39267
  1   322     -6.89937    0.29752
  1   323     -6.83701    0.23133
  1   324     -6.36971    0.00446



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34959
  1 Sn   -0.00000    0.00150   -2.25662
  2 Sn   -0.00000    0.01380    1.62193
  3 O    -2.38987   -0.00034   -0.76536
  4 O     2.38987   -0.00034   -0.76536
  5 O     0.00000   -0.01525   -0.13729
  6 O     0.00000   -0.01485    0.16879
  7 Sn    0.00000   -0.00167    0.91727
  8 Sn   -0.00000    0.13695    0.45266
  9 O    -0.91944    0.01462   -0.02070
 10 O     0.91944    0.01462   -0.02070
 11 O    -0.00000    0.01775   -0.53421
 12 O    -0.00000    0.00224    0.05842
 13 Sn   -0.00000    0.02639   -0.09811
 14 Sn   -0.00000    0.00963   -0.01601
 15 O     0.02554   -0.00355    0.01444
 16 O    -0.02554   -0.00355    0.01444
 17 O    -0.00000    0.01104    0.10560
 18 O    -0.00000    0.01670   -0.01261
 19 Sn   -0.00000    0.04524    0.22194
 20 Sn   -0.00000    0.00240   -0.34490
 21 O    -0.12024    0.03322    0.09743
 22 O     0.12024    0.03322    0.09743
 23 O    -0.00000    0.04598   -0.09468
 24 O    -0.00000    0.00004    1.30654
 25 Sn    0.00000   -0.00594   -2.20983
 26 Sn    0.00000   -0.00059    1.59693
 27 O    -2.41208   -0.02530   -0.78537
 28 O     2.41208   -0.02530   -0.78537
 29 O    -0.00000    0.00166   -0.20071
 30 O    -0.00000    0.00203    0.19578
 31 Sn   -0.00000    0.02224    0.94981
 32 Sn    0.00000   -0.02372    0.60909
 33 O    -0.95672    0.03180   -0.07656
 34 O     0.95672    0.03180   -0.07656
 35 O    -0.00000    0.01081   -0.53298
 36 O     0.00000   -0.00090    0.04637
 37 Sn    0.00000   -0.00920   -0.10763
 38 Sn   -0.00000    0.00845   -0.03411
 39 O     0.03523   -0.00333    0.01843
 40 O    -0.03523   -0.00333    0.01843
 41 O    -0.00000    0.01077    0.13766
 42 O    -0.00000    0.02595   -0.03643
 43 Sn   -0.00000    0.04630    0.11407
 44 Sn    0.00000   -0.30484   -0.94871
 45 O    -0.22337    0.33966    0.02296
 46 O     0.22337    0.33966    0.02296
 47 O    -0.00000    0.03866   -0.13968
 48 O     0.00000   -0.00171    1.35053
 49 Sn   -0.00000    0.00446   -2.21168
 50 Sn    0.00000   -0.01336    1.62017
 51 O    -2.41187    0.02555   -0.78498
 52 O     2.41187    0.02555   -0.78498
 53 O    -0.00000    0.01425   -0.13351
 54 O    -0.00000    0.01216    0.16869
 55 Sn    0.00000   -0.02230    0.95161
 56 Sn    0.00000   -0.10349    0.40097
 57 O    -0.96531   -0.03275   -0.06288
 58 O     0.96531   -0.03275   -0.06288
 59 O    -0.00000    0.00992   -0.54618
 60 O     0.00000   -0.00102    0.05797
 61 Sn    0.00000   -0.00078   -0.13562
 62 Sn    0.00000   -0.00918   -0.06565
 63 O     0.02534    0.00480    0.02780
 64 O    -0.02534    0.00480    0.02780
 65 O     0.00000   -0.03420    0.18567
 66 O     0.00000   -0.05865    0.01123
 67 Sn    0.00000   -0.09780    0.17880
 68 Sn   -0.00000    0.35539   -0.19868
 69 O    -0.47372   -0.54562    0.39748
 70 O     0.47372   -0.54562    0.39748
 71 O     0.00000   -0.08471   -0.13525
 72 N    -0.00000    1.40853   -0.71194
 73 N     0.00000   -0.46036    0.15896
 74 O    -0.00000    0.40237    0.11957
 75 O     0.00000   -0.87049    0.49956

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                
       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    3.260559   24.973767    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.097362   26.327646    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.984293   27.146163    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.561084   24.623820    ( 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  11:58:05  -2.87   +inf  -457.962043    3      1      
iter:   2  11:59:53  -3.36  -3.11  -457.916389    4      1      
iter:   3  12:01:42  -3.72  -2.96  -457.947385    4      1      
iter:   4  12:03:31  -3.96  -3.28  -457.927047    4      1      
iter:   5  12:05:20  -4.22  -3.81  -457.926812    2      1      
iter:   6  12:07:08  -4.52  -3.90  -457.926375    2      1      
iter:   7  12:08:55  -4.63  -4.01  -457.925763    3      1      
iter:   8  12:10:42  -4.97  -4.19  -457.925348    2      1      
iter:   9  12:12:28  -5.29  -4.28  -457.924986    3      1      
iter:  10  12:14:15  -5.42  -4.46  -457.925434    2      1      
iter:  11  12:16:02  -5.95  -4.66  -457.924948    2      1      
iter:  12  12:17:48  -6.55  -4.69  -457.925189    2      1      
iter:  13  12:19:36  -6.67  -4.77  -457.925331    2      1      
iter:  14  12:21:24  -6.97  -4.90  -457.925263    2      1      
iter:  15  12:23:11  -6.74  -5.05  -457.925218    2      1      
iter:  16  12:24:49  -7.56  -5.26  -457.925194    2      1      

Converged after 16 iterations.

Dipole moment: (-61.842882, -42.510348, -0.399710) |e|*Ang

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

Kinetic:       +808.548368
Potential:     -763.836322
External:        +0.000000
XC:            -522.262383
Entropy (-ST):   -0.514418
Local:          +19.882353
--------------------------
Free energy:   -458.182403
Extrapolated:  -457.925194

Fermi level: -6.84271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.03659    0.19427
  0   322     -6.90577    0.14503
  0   323     -6.85786    0.11951
  0   324     -6.72397    0.05194

  1   321     -7.04131    0.39081
  1   322     -6.90579    0.29008
  1   323     -6.85923    0.24054
  1   324     -6.38230    0.00441



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34913
  1 Sn   -0.00000    0.00150   -2.25511
  2 Sn   -0.00000    0.01380    1.62187
  3 O    -2.39042   -0.00034   -0.76658
  4 O     2.39042   -0.00034   -0.76658
  5 O     0.00000   -0.01526   -0.13926
  6 O     0.00000   -0.01486    0.16668
  7 Sn    0.00000   -0.00166    0.91921
  8 Sn   -0.00000    0.13707    0.45596
  9 O    -0.91943    0.01459   -0.02180
 10 O     0.91943    0.01459   -0.02180
 11 O    -0.00000    0.01770   -0.53620
 12 O    -0.00000    0.00220    0.05571
 13 Sn   -0.00000    0.02705   -0.09376
 14 Sn   -0.00000    0.00996   -0.01344
 15 O     0.02456   -0.00369    0.01365
 16 O    -0.02456   -0.00369    0.01365
 17 O    -0.00000    0.00915    0.10018
 18 O    -0.00000    0.01433   -0.01237
 19 Sn   -0.00000    0.04512    0.21620
 20 Sn   -0.00000    0.01656   -0.33203
 21 O    -0.11768    0.03180    0.09826
 22 O     0.11768    0.03180    0.09826
 23 O    -0.00000    0.04133   -0.09193
 24 O    -0.00000    0.00004    1.30608
 25 Sn    0.00000   -0.00595   -2.20831
 26 Sn    0.00000   -0.00059    1.59687
 27 O    -2.41263   -0.02530   -0.78659
 28 O     2.41263   -0.02530   -0.78659
 29 O    -0.00000    0.00167   -0.20268
 30 O    -0.00000    0.00203    0.19366
 31 Sn   -0.00000    0.02224    0.95188
 32 Sn    0.00000   -0.02376    0.61253
 33 O    -0.95666    0.03176   -0.07766
 34 O     0.95666    0.03176   -0.07766
 35 O    -0.00000    0.01083   -0.53493
 36 O     0.00000   -0.00089    0.04318
 37 Sn    0.00000   -0.00889   -0.10174
 38 Sn   -0.00000    0.00837   -0.03183
 39 O     0.03403   -0.00331    0.01742
 40 O    -0.03403   -0.00331    0.01742
 41 O    -0.00000    0.01195    0.13258
 42 O    -0.00000    0.02707   -0.03448
 43 Sn   -0.00000    0.04613    0.10598
 44 Sn    0.00000   -0.31619   -0.86889
 45 O    -0.20509    0.32838    0.00456
 46 O     0.20509    0.32838    0.00456
 47 O    -0.00000    0.04093   -0.14173
 48 O     0.00000   -0.00169    1.35007
 49 Sn   -0.00000    0.00446   -2.21016
 50 Sn    0.00000   -0.01336    1.62011
 51 O    -2.41242    0.02555   -0.78621
 52 O     2.41242    0.02555   -0.78621
 53 O    -0.00000    0.01425   -0.13547
 54 O    -0.00000    0.01217    0.16659
 55 Sn    0.00000   -0.02230    0.95366
 56 Sn    0.00000   -0.10356    0.40409
 57 O    -0.96527   -0.03269   -0.06398
 58 O     0.96527   -0.03269   -0.06398
 59 O    -0.00000    0.00994   -0.54817
 60 O     0.00000   -0.00101    0.05549
 61 Sn    0.00000   -0.00187   -0.12994
 62 Sn    0.00000   -0.00944   -0.06327
 63 O     0.02415    0.00493    0.02706
 64 O    -0.02415    0.00493    0.02706
 65 O     0.00000   -0.03311    0.18182
 66 O     0.00000   -0.05726    0.01259
 67 Sn    0.00000   -0.09795    0.17350
 68 Sn   -0.00000    0.34651   -0.19274
 69 O    -0.46581   -0.53643    0.39076
 70 O     0.46581   -0.53643    0.39076
 71 O     0.00000   -0.08283   -0.13245
 72 N    -0.00000    1.27555   -0.66938
 73 N     0.00000   -0.32642    0.17091
 74 O    -0.00000    0.33902    0.06026
 75 O     0.00000   -0.76599    0.44793

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                
       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    3.258929   24.975362    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.095281   26.326925    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.982396   27.149354    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.566541   24.627534    ( 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  12:28:27  -3.58   +inf  -457.925404    4      1      
iter:   2  12:30:17  -3.41  -2.77  -458.138473    3      1      
iter:   3  12:32:08  -3.98  -2.63  -457.948366    5      1      
iter:   4  12:34:08  -4.25  -3.19  -457.929590    4      1      
iter:   5  12:36:21  -4.27  -3.47  -457.918849    3      1      
iter:   6  12:38:33  -4.90  -3.93  -457.921249    3      1      
iter:   7  12:40:45  -5.12  -3.90  -457.919049    3      1      
iter:   8  12:42:58  -5.30  -4.14  -457.917576    3      1      
iter:   9  12:45:10  -5.25  -4.15  -457.917845    3      1      
iter:  10  12:47:22  -5.74  -4.36  -457.918365    2      1      
iter:  11  12:49:34  -5.74  -4.55  -457.918309    2      1      
iter:  12  12:51:48  -6.24  -4.74  -457.918446    2      1      
iter:  13  12:53:34  -6.59  -4.78  -457.918308    2      1      
iter:  14  12:55:19  -6.88  -4.95  -457.918330    2      1      
iter:  15  12:57:05  -7.03  -5.01  -457.918269    2      1      
iter:  16  12:58:50  -7.28  -5.18  -457.918316    2      1      
iter:  17  13:00:36  -7.70  -5.30  -457.918331    2      1      

Converged after 17 iterations.

Dipole moment: (-61.842515, -42.510886, -0.410324) |e|*Ang

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

Kinetic:       +807.919071
Potential:     -763.345801
External:        +0.000000
XC:            -522.114886
Entropy (-ST):   -0.515766
Local:          +19.881168
--------------------------
Free energy:   -458.176214
Extrapolated:  -457.918331

Fermi level: -6.85163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04404    0.19391
  0   322     -6.91370    0.14453
  0   323     -6.86847    0.12044
  0   324     -6.73230    0.05170

  1   321     -7.04876    0.39011
  1   322     -6.91372    0.28908
  1   323     -6.86989    0.24245
  1   324     -6.39076    0.00439



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34915
  1 Sn   -0.00000    0.00150   -2.25428
  2 Sn   -0.00000    0.01379    1.62335
  3 O    -2.39030   -0.00034   -0.76611
  4 O     2.39030   -0.00034   -0.76611
  5 O     0.00000   -0.01527   -0.13927
  6 O     0.00000   -0.01486    0.16638
  7 Sn    0.00000   -0.00166    0.92031
  8 Sn   -0.00000    0.13705    0.45696
  9 O    -0.91936    0.01459   -0.02187
 10 O     0.91936    0.01459   -0.02187
 11 O    -0.00000    0.01769   -0.53678
 12 O    -0.00000    0.00220    0.05491
 13 Sn   -0.00000    0.02676   -0.09255
 14 Sn   -0.00000    0.00997   -0.01269
 15 O     0.02429   -0.00363    0.01324
 16 O    -0.02429   -0.00363    0.01324
 17 O    -0.00000    0.00885    0.09854
 18 O    -0.00000    0.01384   -0.01260
 19 Sn   -0.00000    0.04560    0.21391
 20 Sn   -0.00000    0.02250   -0.32779
 21 O    -0.11717    0.03236    0.09750
 22 O     0.11717    0.03236    0.09750
 23 O    -0.00000    0.03999   -0.09216
 24 O    -0.00000    0.00004    1.30610
 25 Sn    0.00000   -0.00595   -2.20749
 26 Sn    0.00000   -0.00059    1.59835
 27 O    -2.41251   -0.02530   -0.78612
 28 O     2.41251   -0.02530   -0.78612
 29 O    -0.00000    0.00167   -0.20271
 30 O    -0.00000    0.00203    0.19337
 31 Sn   -0.00000    0.02225    0.95289
 32 Sn    0.00000   -0.02376    0.61370
 33 O    -0.95658    0.03176   -0.07775
 34 O     0.95658    0.03176   -0.07775
 35 O    -0.00000    0.01083   -0.53554
 36 O     0.00000   -0.00091    0.04229
 37 Sn    0.00000   -0.00844   -0.10010
 38 Sn   -0.00000    0.00836   -0.03121
 39 O     0.03370   -0.00339    0.01696
 40 O    -0.03370   -0.00339    0.01696
 41 O    -0.00000    0.01183    0.12994
 42 O    -0.00000    0.02690   -0.03574
 43 Sn   -0.00000    0.04525    0.10749
 44 Sn    0.00000   -0.32465   -0.81011
 45 O    -0.20569    0.32571    0.00548
 46 O     0.20569    0.32571    0.00548
 47 O    -0.00000    0.04058   -0.14140
 48 O     0.00000   -0.00171    1.35009
 49 Sn   -0.00000    0.00446   -2.20933
 50 Sn    0.00000   -0.01336    1.62158
 51 O    -2.41230    0.02555   -0.78574
 52 O     2.41230    0.02555   -0.78574
 53 O    -0.00000    0.01426   -0.13549
 54 O    -0.00000    0.01217    0.16629
 55 Sn    0.00000   -0.02231    0.95466
 56 Sn    0.00000   -0.10354    0.40517
 57 O    -0.96518   -0.03269   -0.06407
 58 O     0.96518   -0.03269   -0.06407
 59 O    -0.00000    0.00995   -0.54875
 60 O     0.00000   -0.00100    0.05471
 61 Sn    0.00000   -0.00200   -0.12861
 62 Sn    0.00000   -0.00942   -0.06232
 63 O     0.02380    0.00496    0.02645
 64 O    -0.02380    0.00496    0.02645
 65 O     0.00000   -0.03250    0.17987
 66 O     0.00000   -0.05650    0.01205
 67 Sn    0.00000   -0.09687    0.17184
 68 Sn   -0.00000    0.34202   -0.19110
 69 O    -0.46222   -0.53142    0.38614
 70 O     0.46222   -0.53142    0.38614
 71 O     0.00000   -0.08126   -0.13181
 72 N    -0.00000    1.38166   -0.60534
 73 N     0.00000   -0.16776    0.19008
 74 O    -0.00000    0.20495   -0.04007
 75 O     0.00000   -0.90084    0.42468

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                
       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    3.254908   24.977272    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.093015   26.313711    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.971062   27.156213    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.581975   24.633683    ( 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  -2.53   +inf  -457.975677    5      1      
iter:   2  13:06:55  -2.85  -2.65  -458.255426    4      1      
iter:   3  13:09:03  -3.37  -2.50  -457.951127    5      1      
iter:   4  13:10:56  -3.54  -2.93  -457.917315    4      1      
iter:   5  13:12:42  -3.54  -3.18  -457.894750    3      1      
iter:   6  13:14:27  -4.11  -3.53  -457.898315    3      1      
iter:   7  13:16:14  -4.44  -3.60  -457.894067    3      1      
iter:   8  13:18:01  -4.31  -3.71  -457.889671    3      1      
iter:   9  13:19:48  -4.43  -3.71  -457.893055    3      1      
iter:  10  13:21:36  -4.84  -4.03  -457.892924    3      1      
iter:  11  13:23:23  -4.93  -4.26  -457.892566    1      1      
iter:  12  13:25:11  -5.48  -4.42  -457.892611    2      1      
iter:  13  13:26:59  -5.84  -4.49  -457.892381    2      1      
iter:  14  13:28:47  -6.23  -4.56  -457.892560    2      1      
iter:  15  13:30:35  -6.37  -4.63  -457.892360    2      1      
iter:  16  13:32:14  -6.69  -4.84  -457.892472    2      1      
iter:  17  13:33:49  -6.90  -4.97  -457.892501    2      1      
iter:  18  13:35:24  -7.21  -5.10  -457.892517    2      1      
iter:  19  13:37:00  -7.47  -5.21  -457.892553    2      1      

Converged after 19 iterations.

Dipole moment: (-61.840767, -42.516328, -0.437940) |e|*Ang

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

Kinetic:       +806.751771
Potential:     -762.396220
External:        +0.000000
XC:            -521.873874
Entropy (-ST):   -0.520246
Local:          +19.885893
--------------------------
Free energy:   -458.152676
Extrapolated:  -457.892553

Fermi level: -6.87515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.06194    0.19249
  0   322     -6.92945    0.14056
  0   323     -6.90174    0.12580
  0   324     -6.75360    0.05083

  1   321     -7.06667    0.38738
  1   322     -6.92931    0.28097
  1   323     -6.90335    0.25335
  1   324     -6.41251    0.00431



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34845
  1 Sn   -0.00000    0.00150   -2.25166
  2 Sn   -0.00000    0.01379    1.62530
  3 O    -2.39050   -0.00034   -0.76685
  4 O     2.39050   -0.00034   -0.76685
  5 O     0.00000   -0.01527   -0.14141
  6 O     0.00000   -0.01488    0.16415
  7 Sn    0.00000   -0.00167    0.92316
  8 Sn   -0.00000    0.13714    0.46113
  9 O    -0.91926    0.01460   -0.02296
 10 O     0.91926    0.01460   -0.02296
 11 O    -0.00000    0.01764   -0.53917
 12 O    -0.00000    0.00217    0.05161
 13 Sn   -0.00000    0.02659   -0.08665
 14 Sn   -0.00000    0.01022   -0.00957
 15 O     0.02313   -0.00354    0.01209
 16 O    -0.02313   -0.00354    0.01209
 17 O    -0.00000    0.00691    0.09208
 18 O    -0.00000    0.01129   -0.01243
 19 Sn   -0.00000    0.04572    0.20600
 20 Sn   -0.00000    0.04202   -0.31185
 21 O    -0.11432    0.03247    0.09790
 22 O     0.11432    0.03247    0.09790
 23 O    -0.00000    0.03494   -0.08888
 24 O    -0.00000    0.00004    1.30540
 25 Sn    0.00000   -0.00596   -2.20486
 26 Sn    0.00000   -0.00059    1.60031
 27 O    -2.41271   -0.02530   -0.78686
 28 O     2.41271   -0.02530   -0.78686
 29 O    -0.00000    0.00167   -0.20485
 30 O    -0.00000    0.00203    0.19112
 31 Sn   -0.00000    0.02227    0.95579
 32 Sn    0.00000   -0.02376    0.61825
 33 O    -0.95641    0.03169   -0.07888
 34 O     0.95641    0.03169   -0.07888
 35 O    -0.00000    0.01081   -0.53795
 36 O     0.00000   -0.00096    0.03813
 37 Sn    0.00000   -0.00734   -0.09216
 38 Sn   -0.00000    0.00848   -0.02839
 39 O     0.03225   -0.00355    0.01564
 40 O    -0.03225   -0.00355    0.01564
 41 O    -0.00000    0.01230    0.12242
 42 O    -0.00000    0.02705   -0.03469
 43 Sn   -0.00000    0.04515    0.10344
 44 Sn    0.00000   -0.33632   -0.64171
 45 O    -0.19188    0.31296   -0.00732
 46 O     0.19188    0.31296   -0.00732
 47 O    -0.00000    0.04135   -0.14177
 48 O     0.00000   -0.00169    1.34939
 49 Sn   -0.00000    0.00447   -2.20671
 50 Sn    0.00000   -0.01336    1.62354
 51 O    -2.41251    0.02555   -0.78648
 52 O     2.41251    0.02555   -0.78648
 53 O    -0.00000    0.01426   -0.13763
 54 O    -0.00000    0.01220    0.16405
 55 Sn    0.00000   -0.02232    0.95756
 56 Sn    0.00000   -0.10363    0.40935
 57 O    -0.96502   -0.03262   -0.06520
 58 O     0.96502   -0.03262   -0.06520
 59 O    -0.00000    0.01001   -0.55117
 60 O     0.00000   -0.00096    0.05136
 61 Sn    0.00000   -0.00297   -0.12067
 62 Sn    0.00000   -0.00976   -0.05857
 63 O     0.02232    0.00506    0.02509
 64 O    -0.02232    0.00506    0.02509
 65 O     0.00000   -0.03023    0.17333
 66 O     0.00000   -0.05360    0.01253
 67 Sn    0.00000   -0.09633    0.16642
 68 Sn   -0.00000    0.32427   -0.18129
 69 O    -0.44861   -0.51488    0.37288
 70 O     0.44861   -0.51488    0.37288
 71 O     0.00000   -0.07741   -0.12704
 72 N    -0.00000    1.45142   -0.42337
 73 N    -0.00000    0.15464    0.18620
 74 O     0.00000   -0.17544   -0.17933
 75 O     0.00000   -1.09321    0.29701

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                
       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    3.260753   24.968478    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.096283   26.313075    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.973510   27.152748    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.574695   24.622984    ( 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  13:40:42  -3.02   +inf  -458.001075    4      1      
iter:   2  13:42:33  -3.40  -2.90  -457.942075    5      1      
iter:   3  13:44:24  -3.80  -2.72  -457.927076    4      1      
iter:   4  13:46:12  -3.95  -3.31  -457.910533    4      1      
iter:   5  13:48:04  -4.35  -3.61  -457.910374    3      1      
iter:   6  13:49:54  -4.59  -3.82  -457.912196    3      1      
iter:   7  13:51:41  -4.69  -3.78  -457.909441    3      1      
iter:   8  13:53:27  -4.95  -4.07  -457.908967    2      1      
iter:   9  13:55:14  -5.25  -4.20  -457.910439    2      1      
iter:  10  13:57:01  -5.53  -4.26  -457.909257    3      1      
iter:  11  13:58:48  -5.59  -4.43  -457.909516    2      1      
iter:  12  14:00:35  -6.03  -4.58  -457.909480    2      1      
iter:  13  14:02:22  -6.43  -4.63  -457.909805    2      1      
iter:  14  14:04:09  -6.75  -4.74  -457.909762    2      1      
iter:  15  14:05:48  -6.76  -4.82  -457.909644    2      1      
iter:  16  14:07:23  -7.27  -5.07  -457.909695    2      1      
iter:  17  14:08:58  -7.58  -5.18  -457.909653    2      1      

Converged after 17 iterations.

Dipole moment: (-61.841506, -42.513322, -0.422590) |e|*Ang

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

Kinetic:       +807.504058
Potential:     -762.997399
External:        +0.000000
XC:            -522.044552
Entropy (-ST):   -0.518398
Local:          +19.887438
--------------------------
Free energy:   -458.168852
Extrapolated:  -457.909653

Fermi level: -6.86214

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05130    0.19310
  0   322     -6.91891    0.14183
  0   323     -6.88535    0.12395
  0   324     -6.74167    0.05125

  1   321     -7.05603    0.38855
  1   322     -6.91879    0.28354
  1   323     -6.88686    0.24955
  1   324     -6.40041    0.00435



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34826
  1 Sn   -0.00000    0.00150   -2.25306
  2 Sn   -0.00000    0.01380    1.62361
  3 O    -2.39050   -0.00034   -0.76682
  4 O     2.39050   -0.00034   -0.76682
  5 O     0.00000   -0.01527   -0.14084
  6 O     0.00000   -0.01487    0.16466
  7 Sn    0.00000   -0.00166    0.92178
  8 Sn   -0.00000    0.13709    0.45958
  9 O    -0.91930    0.01459   -0.02281
 10 O     0.91930    0.01459   -0.02281
 11 O    -0.00000    0.01766   -0.53836
 12 O    -0.00000    0.00220    0.05266
 13 Sn   -0.00000    0.02676   -0.08865
 14 Sn   -0.00000    0.01006   -0.01050
 15 O     0.02364   -0.00364    0.01275
 16 O    -0.02364   -0.00364    0.01275
 17 O    -0.00000    0.00751    0.09468
 18 O    -0.00000    0.01165   -0.01235
 19 Sn   -0.00000    0.04580    0.20719
 20 Sn   -0.00000    0.03934   -0.31827
 21 O    -0.11478    0.03214    0.09721
 22 O     0.11478    0.03214    0.09721
 23 O    -0.00000    0.03816   -0.08898
 24 O    -0.00000    0.00004    1.30521
 25 Sn    0.00000   -0.00595   -2.20626
 26 Sn    0.00000   -0.00059    1.59863
 27 O    -2.41271   -0.02531   -0.78683
 28 O     2.41271   -0.02531   -0.78683
 29 O    -0.00000    0.00167   -0.20428
 30 O    -0.00000    0.00203    0.19165
 31 Sn   -0.00000    0.02229    0.95437
 32 Sn    0.00000   -0.02376    0.61639
 33 O    -0.95649    0.03174   -0.07872
 34 O     0.95649    0.03174   -0.07872
 35 O    -0.00000    0.01083   -0.53717
 36 O     0.00000   -0.00093    0.03967
 37 Sn    0.00000   -0.00821   -0.09465
 38 Sn   -0.00000    0.00831   -0.02893
 39 O     0.03288   -0.00343    0.01632
 40 O    -0.03288   -0.00343    0.01632
 41 O    -0.00000    0.01202    0.12517
 42 O    -0.00000    0.02736   -0.03509
 43 Sn   -0.00000    0.04741    0.10657
 44 Sn    0.00000   -0.32518   -0.77625
 45 O    -0.19942    0.32051   -0.00026
 46 O     0.19942    0.32051   -0.00026
 47 O    -0.00000    0.03979   -0.13876
 48 O     0.00000   -0.00170    1.34920
 49 Sn   -0.00000    0.00447   -2.20811
 50 Sn    0.00000   -0.01336    1.62185
 51 O    -2.41250    0.02555   -0.78644
 52 O     2.41250    0.02555   -0.78644
 53 O    -0.00000    0.01426   -0.13706
 54 O    -0.00000    0.01218    0.16457
 55 Sn    0.00000   -0.02235    0.95613
 56 Sn    0.00000   -0.10358    0.40777
 57 O    -0.96510   -0.03266   -0.06503
 58 O     0.96510   -0.03266   -0.06503
 59 O    -0.00000    0.00997   -0.55034
 60 O     0.00000   -0.00100    0.05258
 61 Sn    0.00000   -0.00218   -0.12374
 62 Sn    0.00000   -0.00948   -0.05998
 63 O     0.02301    0.00504    0.02585
 64 O    -0.02301    0.00504    0.02585
 65 O     0.00000   -0.03118    0.17657
 66 O     0.00000   -0.05475    0.01260
 67 Sn    0.00000   -0.09869    0.16868
 68 Sn   -0.00000    0.33110   -0.18753
 69 O    -0.45585   -0.52420    0.38056
 70 O     0.45585   -0.52420    0.38056
 71 O     0.00000   -0.07949   -0.12783
 72 N    -0.00000    1.35640   -0.42437
 73 N    -0.00000    0.00237    0.20453
 74 O     0.00000   -0.03665   -0.18944
 75 O     0.00000   -0.92541    0.38174

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                
       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    3.263858   24.961988    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.098220   26.299917    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.965077   27.152142    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.579130   24.617507    ( 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  14:12:38  -3.01   +inf  -457.972385    3      1      
iter:   2  14:14:26  -3.35  -2.99  -457.924906    5      1      
iter:   3  14:16:13  -3.77  -2.74  -457.926940    4      1      
iter:   4  14:17:59  -4.26  -3.29  -457.910942    4      1      
iter:   5  14:19:46  -4.44  -3.80  -457.907497    3      1      
iter:   6  14:21:32  -4.79  -3.97  -457.909355    3      1      
iter:   7  14:23:19  -5.13  -4.07  -457.907709    3      1      
iter:   8  14:25:06  -5.33  -4.15  -457.907786    3      1      
iter:   9  14:26:53  -5.70  -4.36  -457.908330    2      1      
iter:  10  14:28:41  -6.01  -4.51  -457.907729    2      1      
iter:  11  14:30:29  -6.20  -4.55  -457.907982    2      1      
iter:  12  14:32:18  -6.64  -4.79  -457.908155    2      1      
iter:  13  14:34:07  -6.88  -4.89  -457.908057    2      1      
iter:  14  14:35:53  -7.16  -5.02  -457.908170    2      1      
iter:  15  14:37:28  -7.53  -5.10  -457.908107    2      1      

Converged after 15 iterations.

Dipole moment: (-61.840822, -42.516114, -0.425467) |e|*Ang

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

Kinetic:       +807.668686
Potential:     -763.082393
External:        +0.000000
XC:            -522.118263
Entropy (-ST):   -0.519682
Local:          +19.883704
--------------------------
Free energy:   -458.167948
Extrapolated:  -457.908107

Fermi level: -6.86476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05181    0.19256
  0   322     -6.91707    0.13953
  0   323     -6.89306    0.12673
  0   324     -6.74336    0.05089

  1   321     -7.05662    0.38755
  1   322     -6.91681    0.27879
  1   323     -6.89465    0.25518
  1   324     -6.40227    0.00432



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34829
  1 Sn   -0.00000    0.00150   -2.25167
  2 Sn   -0.00000    0.01380    1.62538
  3 O    -2.39031   -0.00034   -0.76732
  4 O     2.39031   -0.00034   -0.76732
  5 O     0.00000   -0.01527   -0.14224
  6 O     0.00000   -0.01488    0.16338
  7 Sn    0.00000   -0.00165    0.92306
  8 Sn   -0.00000    0.13713    0.46124
  9 O    -0.91930    0.01458   -0.02340
 10 O     0.91930    0.01458   -0.02340
 11 O    -0.00000    0.01763   -0.53946
 12 O    -0.00000    0.00216    0.05129
 13 Sn   -0.00000    0.02702   -0.08653
 14 Sn   -0.00000    0.01024   -0.00911
 15 O     0.02304   -0.00370    0.01203
 16 O    -0.02304   -0.00370    0.01203
 17 O    -0.00000    0.00638    0.09167
 18 O    -0.00000    0.01026   -0.01210
 19 Sn   -0.00000    0.04582    0.20338
 20 Sn   -0.00000    0.04813   -0.31239
 21 O    -0.11410    0.03185    0.09832
 22 O     0.11410    0.03185    0.09832
 23 O    -0.00000    0.03507   -0.08638
 24 O    -0.00000    0.00004    1.30524
 25 Sn    0.00000   -0.00596   -2.20486
 26 Sn    0.00000   -0.00059    1.60039
 27 O    -2.41251   -0.02530   -0.78733
 28 O     2.41251   -0.02530   -0.78733
 29 O    -0.00000    0.00167   -0.20567
 30 O    -0.00000    0.00204    0.19035
 31 Sn   -0.00000    0.02226    0.95572
 32 Sn    0.00000   -0.02378    0.61815
 33 O    -0.95646    0.03172   -0.07930
 34 O     0.95646    0.03172   -0.07930
 35 O    -0.00000    0.01084   -0.53823
 36 O     0.00000   -0.00092    0.03812
 37 Sn    0.00000   -0.00800   -0.09188
 38 Sn   -0.00000    0.00828   -0.02795
 39 O     0.03218   -0.00349    0.01538
 40 O    -0.03218   -0.00349    0.01538
 41 O    -0.00000    0.01260    0.12143
 42 O    -0.00000    0.02789   -0.03452
 43 Sn   -0.00000    0.04489    0.09867
 44 Sn    0.00000   -0.32013   -0.77187
 45 O    -0.18628    0.31133   -0.01394
 46 O     0.18628    0.31133   -0.01394
 47 O    -0.00000    0.04080   -0.13794
 48 O     0.00000   -0.00169    1.34923
 49 Sn   -0.00000    0.00447   -2.20671
 50 Sn    0.00000   -0.01336    1.62362
 51 O    -2.41231    0.02555   -0.78694
 52 O     2.41231    0.02555   -0.78694
 53 O    -0.00000    0.01426   -0.13846
 54 O    -0.00000    0.01219    0.16329
 55 Sn    0.00000   -0.02233    0.95747
 56 Sn    0.00000   -0.10361    0.40936
 57 O    -0.96508   -0.03263   -0.06560
 58 O     0.96508   -0.03263   -0.06560
 59 O    -0.00000    0.00999   -0.55144
 60 O     0.00000   -0.00099    0.05127
 61 Sn    0.00000   -0.00272   -0.12097
 62 Sn    0.00000   -0.00961   -0.05867
 63 O     0.02232    0.00515    0.02503
 64 O    -0.02232    0.00515    0.02503
 65 O     0.00000   -0.03033    0.17417
 66 O     0.00000   -0.05364    0.01324
 67 Sn    0.00000   -0.09646    0.16305
 68 Sn   -0.00000    0.32497   -0.18553
 69 O    -0.44989   -0.51546    0.37480
 70 O     0.44989   -0.51546    0.37480
 71 O     0.00000   -0.07767   -0.12545
 72 N    -0.00000    1.25710   -0.39174
 73 N     0.00000   -0.01443    0.15866
 74 O     0.00000   -0.11320   -0.21822
 75 O     0.00000   -0.83644    0.38471

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                
       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    3.269320   24.950722    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.101107   26.277726    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.950670   27.150628    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.586618   24.608372    ( 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  14:42:26  -2.57   +inf  -458.039112    4      1      
iter:   2  14:44:13  -2.88  -2.79  -457.993346    5      1      
iter:   3  14:46:00  -3.38  -2.58  -457.945795    4      1      
iter:   4  14:47:47  -3.86  -3.06  -457.914800    4      1      
iter:   5  14:49:33  -3.98  -3.46  -457.905374    3      1      
iter:   6  14:51:20  -4.38  -3.71  -457.908428    3      1      
iter:   7  14:53:07  -4.72  -3.84  -457.907131    3      1      
iter:   8  14:54:54  -4.89  -3.95  -457.906762    2      1      
iter:   9  14:56:42  -5.20  -4.13  -457.905612    2      1      
iter:  10  14:58:30  -5.53  -4.19  -457.905858    2      1      
iter:  11  15:00:19  -5.57  -4.35  -457.905920    2      1      
iter:  12  15:02:08  -6.20  -4.59  -457.905861    2      1      
iter:  13  15:03:57  -6.53  -4.68  -457.906064    2      1      
iter:  14  15:05:45  -6.99  -4.81  -457.905902    2      1      
iter:  15  15:07:34  -7.01  -4.89  -457.906061    2      1      
iter:  16  15:09:23  -7.07  -5.00  -457.906009    2      1      
iter:  17  15:11:09  -7.27  -5.09  -457.905977    2      1      
iter:  18  15:12:44  -7.87  -5.17  -457.905972    2      1      

Converged after 18 iterations.

Dipole moment: (-61.839632, -42.520893, -0.430296) |e|*Ang

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

Kinetic:       +807.892726
Potential:     -763.182548
External:        +0.000000
XC:            -522.241679
Entropy (-ST):   -0.521237
Local:          +19.886147
--------------------------
Free energy:   -458.166590
Extrapolated:  -457.905972

Fermi level: -6.86917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05295    0.19171
  0   322     -6.91427    0.13575
  0   323     -6.90595    0.13132
  0   324     -6.74671    0.05047

  1   321     -7.05778    0.38592
  1   322     -6.91377    0.27097
  1   323     -6.90766    0.26447
  1   324     -6.40596    0.00428



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34756
  1 Sn   -0.00000    0.00150   -2.25091
  2 Sn   -0.00000    0.01379    1.62537
  3 O    -2.39086   -0.00034   -0.76770
  4 O     2.39086   -0.00034   -0.76770
  5 O     0.00000   -0.01527   -0.14300
  6 O     0.00000   -0.01489    0.16199
  7 Sn    0.00000   -0.00164    0.92502
  8 Sn   -0.00000    0.13720    0.46428
  9 O    -0.91919    0.01457   -0.02415
 10 O     0.91919    0.01457   -0.02415
 11 O    -0.00000    0.01759   -0.54116
 12 O    -0.00000    0.00215    0.04886
 13 Sn   -0.00000    0.02730   -0.08235
 14 Sn   -0.00000    0.01047   -0.00658
 15 O     0.02225   -0.00374    0.01143
 16 O    -0.02225   -0.00374    0.01143
 17 O    -0.00000    0.00460    0.08695
 18 O    -0.00000    0.00770   -0.01187
 19 Sn   -0.00000    0.04604    0.19665
 20 Sn   -0.00000    0.06548   -0.30377
 21 O    -0.11186    0.03154    0.09914
 22 O     0.11186    0.03154    0.09914
 23 O    -0.00000    0.03227   -0.08299
 24 O    -0.00000    0.00004    1.30451
 25 Sn    0.00000   -0.00596   -2.20411
 26 Sn    0.00000   -0.00059    1.60039
 27 O    -2.41307   -0.02531   -0.78771
 28 O     2.41307   -0.02531   -0.78771
 29 O    -0.00000    0.00167   -0.20644
 30 O    -0.00000    0.00204    0.18897
 31 Sn   -0.00000    0.02229    0.95769
 32 Sn    0.00000   -0.02380    0.62131
 33 O    -0.95632    0.03170   -0.08007
 34 O     0.95632    0.03170   -0.08007
 35 O    -0.00000    0.01085   -0.53996
 36 O     0.00000   -0.00093    0.03538
 37 Sn    0.00000   -0.00769   -0.08617
 38 Sn   -0.00000    0.00819   -0.02548
 39 O     0.03116   -0.00349    0.01462
 40 O    -0.03116   -0.00349    0.01462
 41 O    -0.00000    0.01327    0.11526
 42 O    -0.00000    0.02871   -0.03382
 43 Sn   -0.00000    0.04559    0.09299
 44 Sn    0.00000   -0.31355   -0.76022
 45 O    -0.17128    0.30207   -0.02876
 46 O     0.17128    0.30207   -0.02876
 47 O    -0.00000    0.04101   -0.13655
 48 O     0.00000   -0.00169    1.34850
 49 Sn   -0.00000    0.00447   -2.20596
 50 Sn    0.00000   -0.01336    1.62360
 51 O    -2.41286    0.02556   -0.78733
 52 O     2.41286    0.02556   -0.78733
 53 O    -0.00000    0.01426   -0.13921
 54 O    -0.00000    0.01219    0.16190
 55 Sn    0.00000   -0.02236    0.95943
 56 Sn    0.00000   -0.10365    0.41231
 57 O    -0.96495   -0.03260   -0.06637
 58 O     0.96495   -0.03260   -0.06637
 59 O    -0.00000    0.01001   -0.55313
 60 O     0.00000   -0.00100    0.04902
 61 Sn    0.00000   -0.00336   -0.11571
 62 Sn    0.00000   -0.00973   -0.05621
 63 O     0.02133    0.00521    0.02435
 64 O    -0.02133    0.00521    0.02435
 65 O     0.00000   -0.02881    0.17031
 66 O     0.00000   -0.05162    0.01399
 67 Sn    0.00000   -0.09738    0.15895
 68 Sn   -0.00000    0.31341   -0.18126
 69 O    -0.44240   -0.50603    0.36883
 70 O     0.44240   -0.50603    0.36883
 71 O     0.00000   -0.07581   -0.12186
 72 N    -0.00000    0.98461   -0.19654
 73 N    -0.00000    0.08787    0.14924
 74 O     0.00000   -0.06892   -0.24514
 75 O     0.00000   -0.66627    0.37680

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                
       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    3.274509   24.939813    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.104083   26.255540    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.936411   27.149056    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.593903   24.599726    ( 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  15:16:23  -2.58   +inf  -458.033034    4      1      
iter:   2  15:18:13  -2.88  -2.80  -457.985798    5      1      
iter:   3  15:20:04  -3.39  -2.59  -457.941786    4      1      
iter:   4  15:21:53  -3.86  -3.07  -457.912337    4      1      
iter:   5  15:23:42  -3.99  -3.45  -457.902319    3      1      
iter:   6  15:25:31  -4.38  -3.70  -457.905432    3      1      
iter:   7  15:27:21  -4.75  -3.83  -457.903907    3      1      
iter:   8  15:29:13  -4.93  -3.96  -457.903425    3      1      
iter:   9  15:31:05  -5.20  -4.15  -457.902430    2      1      
iter:  10  15:32:57  -5.54  -4.20  -457.902731    2      1      
iter:  11  15:34:47  -5.52  -4.39  -457.902696    2      1      
iter:  12  15:36:36  -6.20  -4.62  -457.903008    2      1      
iter:  13  15:38:25  -6.63  -4.67  -457.902576    2      1      
iter:  14  15:40:14  -6.91  -4.70  -457.902833    2      1      
iter:  15  15:42:03  -7.06  -4.88  -457.902763    2      1      
iter:  16  15:43:49  -7.23  -5.04  -457.902774    2      1      
iter:  17  15:45:34  -7.30  -5.16  -457.902759    2      1      
iter:  18  15:47:10  -7.69  -5.25  -457.902768    2      1      

Converged after 18 iterations.

Dipole moment: (-61.838450, -42.526056, -0.435790) |e|*Ang

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

Kinetic:       +808.087153
Potential:     -763.259258
External:        +0.000000
XC:            -522.360510
Entropy (-ST):   -0.521962
Local:          +19.890829
--------------------------
Free energy:   -458.163750
Extrapolated:  -457.902768

Fermi level: -6.87415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05458    0.19082
  0   322     -6.91993    0.13611
  0   323     -6.91192    0.13184
  0   324     -6.75041    0.04997

  1   321     -7.05951    0.38424
  1   322     -6.92177    0.27415
  1   323     -6.91113    0.26285
  1   324     -6.40997    0.00424



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34702
  1 Sn   -0.00000    0.00150   -2.24956
  2 Sn   -0.00000    0.01380    1.62700
  3 O    -2.39082   -0.00034   -0.76821
  4 O     2.39082   -0.00034   -0.76821
  5 O     0.00000   -0.01528   -0.14429
  6 O     0.00000   -0.01490    0.16055
  7 Sn    0.00000   -0.00163    0.92688
  8 Sn   -0.00000    0.13726    0.46702
  9 O    -0.91912    0.01455   -0.02484
 10 O     0.91912    0.01455   -0.02484
 11 O    -0.00000    0.01755   -0.54271
 12 O    -0.00000    0.00213    0.04658
 13 Sn   -0.00000    0.02753   -0.07847
 14 Sn   -0.00000    0.01070   -0.00427
 15 O     0.02149   -0.00379    0.01065
 16 O    -0.02149   -0.00379    0.01065
 17 O    -0.00000    0.00286    0.08221
 18 O    -0.00000    0.00526   -0.01186
 19 Sn   -0.00000    0.04632    0.18963
 20 Sn   -0.00000    0.08337   -0.29460
 21 O    -0.11008    0.03126    0.09996
 22 O     0.11008    0.03126    0.09996
 23 O    -0.00000    0.02906   -0.07900
 24 O    -0.00000    0.00004    1.30397
 25 Sn    0.00000   -0.00596   -2.20274
 26 Sn    0.00000   -0.00059    1.60203
 27 O    -2.41303   -0.02531   -0.78822
 28 O     2.41303   -0.02531   -0.78822
 29 O    -0.00000    0.00167   -0.20774
 30 O    -0.00000    0.00204    0.18753
 31 Sn   -0.00000    0.02229    0.95960
 32 Sn    0.00000   -0.02382    0.62420
 33 O    -0.95619    0.03167   -0.08079
 34 O     0.95619    0.03167   -0.08079
 35 O    -0.00000    0.01086   -0.54153
 36 O     0.00000   -0.00095    0.03272
 37 Sn    0.00000   -0.00728   -0.08078
 38 Sn   -0.00000    0.00810   -0.02341
 39 O     0.03018   -0.00357    0.01358
 40 O    -0.03018   -0.00357    0.01358
 41 O    -0.00000    0.01394    0.10892
 42 O    -0.00000    0.02953   -0.03366
 43 Sn   -0.00000    0.04474    0.08600
 44 Sn    0.00000   -0.30839   -0.75249
 45 O    -0.15617    0.29108   -0.04399
 46 O     0.15617    0.29108   -0.04399
 47 O    -0.00000    0.04095   -0.13430
 48 O     0.00000   -0.00169    1.34797
 49 Sn   -0.00000    0.00447   -2.20460
 50 Sn    0.00000   -0.01336    1.62524
 51 O    -2.41282    0.02556   -0.78783
 52 O     2.41282    0.02556   -0.78783
 53 O    -0.00000    0.01426   -0.14050
 54 O    -0.00000    0.01220    0.16047
 55 Sn    0.00000   -0.02237    0.96132
 56 Sn    0.00000   -0.10369    0.41499
 57 O    -0.96484   -0.03256   -0.06708
 58 O     0.96484   -0.03256   -0.06708
 59 O    -0.00000    0.01003   -0.55468
 60 O     0.00000   -0.00099    0.04688
 61 Sn    0.00000   -0.00404   -0.11076
 62 Sn    0.00000   -0.00988   -0.05392
 63 O     0.02038    0.00537    0.02340
 64 O    -0.02038    0.00537    0.02340
 65 O     0.00000   -0.02730    0.16644
 66 O     0.00000   -0.04970    0.01446
 67 Sn    0.00000   -0.09669    0.15275
 68 Sn   -0.00000    0.30197   -0.17812
 69 O    -0.43413   -0.49459    0.36131
 70 O     0.43413   -0.49459    0.36131
 71 O     0.00000   -0.07337   -0.11785
 72 N    -0.00000    0.81744   -0.12584
 73 N    -0.00000    0.22998    0.20828
 74 O     0.00000   -0.19230   -0.32119
 75 O     0.00000   -0.49878    0.37164

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                
       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    3.282422   24.929064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.106941   26.237534    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.920809   27.144058    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.602577   24.594646    ( 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  15:50:52  -2.63   +inf  -458.151712    3      1      
iter:   2  15:52:43  -2.79  -2.65  -458.097764    5      1      
iter:   3  15:54:33  -3.31  -2.48  -457.968208    4      1      
iter:   4  15:56:22  -3.92  -2.95  -457.923016    4      1      
iter:   5  15:58:11  -3.99  -3.29  -457.906529    4      1      
iter:   6  16:00:01  -4.40  -3.84  -457.905961    3      1      
iter:   7  16:01:51  -4.82  -3.94  -457.905713    3      1      
iter:   8  16:03:41  -4.86  -3.98  -457.904719    3      1      
iter:   9  16:05:30  -5.16  -4.05  -457.904038    3      1      
iter:  10  16:07:20  -5.77  -4.09  -457.906635    3      1      
iter:  11  16:09:10  -5.78  -4.12  -457.905091    3      1      
iter:  12  16:10:58  -5.99  -4.40  -457.905472    2      1      
iter:  13  16:12:46  -6.24  -4.55  -457.905584    2      1      
iter:  14  16:14:33  -6.71  -4.63  -457.905502    2      1      
iter:  15  16:16:16  -6.88  -4.76  -457.905096    2      1      
iter:  16  16:17:51  -7.49  -4.93  -457.905174    2      1      

Converged after 16 iterations.

Dipole moment: (-61.837769, -42.533065, -0.425299) |e|*Ang

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

Kinetic:       +808.750025
Potential:     -763.720996
External:        +0.000000
XC:            -522.568198
Entropy (-ST):   -0.521187
Local:          +19.894590
--------------------------
Free energy:   -458.165767
Extrapolated:  -457.905174

Fermi level: -6.86521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04410    0.19040
  0   322     -6.91731    0.13942
  0   323     -6.89732    0.12880
  0   324     -6.74141    0.04995

  1   321     -7.04925    0.38356
  1   322     -6.91921    0.28081
  1   323     -6.89637    0.25657
  1   324     -6.40125    0.00425



Forces in eV/Ang:
  0 O    -0.00000    0.00167    1.34529
  1 Sn   -0.00000    0.00150   -2.24937
  2 Sn   -0.00000    0.01380    1.63233
  3 O    -2.38863   -0.00034   -0.76758
  4 O     2.38863   -0.00034   -0.76758
  5 O     0.00000   -0.01528   -0.14529
  6 O     0.00000   -0.01491    0.15914
  7 Sn    0.00000   -0.00163    0.92835
  8 Sn   -0.00000    0.13727    0.46882
  9 O    -0.91903    0.01456   -0.02540
 10 O     0.91903    0.01456   -0.02540
 11 O    -0.00000    0.01752   -0.54387
 12 O    -0.00000    0.00209    0.04511
 13 Sn   -0.00000    0.02735   -0.07644
 14 Sn   -0.00000    0.01080   -0.00360
 15 O     0.02111   -0.00375    0.00998
 16 O    -0.02111   -0.00375    0.00998
 17 O    -0.00000    0.00201    0.08008
 18 O    -0.00000    0.00418   -0.01163
 19 Sn   -0.00000    0.04643    0.18440
 20 Sn   -0.00000    0.09442   -0.29130
 21 O    -0.10984    0.03174    0.10134
 22 O     0.10984    0.03174    0.10134
 23 O    -0.00000    0.02720   -0.07464
 24 O    -0.00000    0.00004    1.30224
 25 Sn    0.00000   -0.00596   -2.20255
 26 Sn    0.00000   -0.00059    1.60736
 27 O    -2.41084   -0.02529   -0.78759
 28 O     2.41084   -0.02529   -0.78759
 29 O    -0.00000    0.00167   -0.20874
 30 O    -0.00000    0.00204    0.18610
 31 Sn   -0.00000    0.02229    0.96108
 32 Sn    0.00000   -0.02381    0.62609
 33 O    -0.95608    0.03163   -0.08135
 34 O     0.95608    0.03163   -0.08135
 35 O    -0.00000    0.01085   -0.54270
 36 O     0.00000   -0.00097    0.03089
 37 Sn    0.00000   -0.00689   -0.07814
 38 Sn   -0.00000    0.00814   -0.02283
 39 O     0.02970   -0.00373    0.01268
 40 O    -0.02970   -0.00373    0.01268
 41 O    -0.00000    0.01407    0.10502
 42 O    -0.00000    0.02963   -0.03392
 43 Sn   -0.00000    0.04321    0.07961
 44 Sn    0.00000   -0.29573   -0.76601
 45 O    -0.14815    0.28587   -0.05255
 46 O     0.14815    0.28587   -0.05255
 47 O    -0.00000    0.03990   -0.13005
 48 O     0.00000   -0.00175    1.34623
 49 Sn   -0.00000    0.00447   -2.20440
 50 Sn    0.00000   -0.01336    1.63057
 51 O    -2.41063    0.02553   -0.78721
 52 O     2.41063    0.02553   -0.78721
 53 O    -0.00000    0.01427   -0.14150
 54 O    -0.00000    0.01221    0.15905
 55 Sn    0.00000   -0.02236    0.96281
 56 Sn    0.00000   -0.10371    0.41683
 57 O    -0.96473   -0.03253   -0.06765
 58 O     0.96473   -0.03253   -0.06765
 59 O    -0.00000    0.01006   -0.55585
 60 O     0.00000   -0.00095    0.04536
 61 Sn    0.00000   -0.00423   -0.10815
 62 Sn    0.00000   -0.01001   -0.05294
 63 O     0.01990    0.00550    0.02247
 64 O    -0.01990    0.00550    0.02247
 65 O     0.00000   -0.02616    0.16420
 66 O     0.00000   -0.04835    0.01458
 67 Sn    0.00000   -0.09462    0.14625
 68 Sn   -0.00000    0.29360   -0.17843
 69 O    -0.42807   -0.48553    0.35525
 70 O     0.42807   -0.48553    0.35525
 71 O     0.00000   -0.07124   -0.11364
 72 N    -0.00000    0.61752   -0.09228
 73 N    -0.00000    0.03781   -0.00234
 74 O     0.00000    0.00021   -0.13939
 75 O     0.00000   -0.37250    0.38824

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                
       Sn   On    O               
        O     O    Sn   O         
          SnO   OSn               
        Sn  O     O   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    3.292062   24.918333    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.109474   26.221924    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.904911   27.136551    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.612074   24.590404    ( 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  16:26:33  -2.63   +inf  -458.216015    3      1      
iter:   2  16:28:25  -2.76  -2.59  -458.160727    6      1      
iter:   3  16:30:17  -3.23  -2.44  -457.981724    4      1      
iter:   4  16:32:10  -3.88  -2.92  -457.930640    4      1      
iter:   5  16:34:02  -3.92  -3.23  -457.911321    4      1      
iter:   6  16:35:54  -4.25  -3.67  -457.907881    2      1      
iter:   7  16:37:46  -4.78  -3.91  -457.907955    3      1      
iter:   8  16:39:38  -4.74  -3.96  -457.904904    3      1      
iter:   9  16:41:31  -5.08  -3.85  -457.907197    3      1      
iter:  10  16:43:22  -5.69  -4.03  -457.906994    2      1      
iter:  11  16:45:15  -5.56  -4.11  -457.907947    2      1      
iter:  12  16:47:07  -5.58  -4.33  -457.908537    2      1      
iter:  13  16:48:59  -6.13  -4.45  -457.908376    2      1      
iter:  14  16:50:52  -6.37  -4.53  -457.908184    2      1      
iter:  15  16:52:44  -6.52  -4.63  -457.907783    2      1      
iter:  16  16:54:19  -6.81  -4.73  -457.908082    2      1      
iter:  17  16:55:54  -7.16  -5.01  -457.907999    2      1      
iter:  18  16:57:29  -7.41  -5.16  -457.907899    2      1      

Converged after 18 iterations.

Dipole moment: (-61.837482, -42.540607, -0.406967) |e|*Ang

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

Kinetic:       +809.678153
Potential:     -764.400062
External:        +0.000000
XC:            -522.823712
Entropy (-ST):   -0.519855
Local:          +19.897649
--------------------------
Free energy:   -458.167827
Extrapolated:  -457.907899

Fermi level: -6.85014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.02845    0.19024
  0   322     -6.90655    0.14165
  0   323     -6.87817    0.12658
  0   324     -6.72604    0.04984

  1   321     -7.03376    0.38333
  1   322     -6.90848    0.28526
  1   323     -6.87712    0.25202
  1   324     -6.38587    0.00424



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34605
  1 Sn   -0.00000    0.00150   -2.24762
  2 Sn   -0.00000    0.01379    1.62892
  3 O    -2.39109   -0.00034   -0.76858
  4 O     2.39109   -0.00034   -0.76858
  5 O     0.00000   -0.01528   -0.14566
  6 O     0.00000   -0.01491    0.15885
  7 Sn    0.00000   -0.00164    0.92877
  8 Sn   -0.00000    0.13729    0.46946
  9 O    -0.91912    0.01458   -0.02560
 10 O     0.91912    0.01458   -0.02560
 11 O    -0.00000    0.01751   -0.54433
 12 O    -0.00000    0.00209    0.04489
 13 Sn   -0.00000    0.02703   -0.07567
 14 Sn   -0.00000    0.01092   -0.00249
 15 O     0.02076   -0.00362    0.01015
 16 O    -0.02076   -0.00362    0.01015
 17 O    -0.00000    0.00159    0.08009
 18 O    -0.00000    0.00349   -0.01019
 19 Sn   -0.00000    0.04639    0.18101
 20 Sn   -0.00000    0.10201   -0.29385
 21 O    -0.10921    0.03255    0.10236
 22 O     0.10921    0.03255    0.10236
 23 O    -0.00000    0.02650   -0.07291
 24 O    -0.00000    0.00004    1.30300
 25 Sn    0.00000   -0.00597   -2.20080
 26 Sn    0.00000   -0.00059    1.60394
 27 O    -2.41330   -0.02531   -0.78860
 28 O     2.41330   -0.02531   -0.78860
 29 O    -0.00000    0.00167   -0.20912
 30 O    -0.00000    0.00204    0.18582
 31 Sn   -0.00000    0.02231    0.96148
 32 Sn    0.00000   -0.02380    0.62692
 33 O    -0.95616    0.03163   -0.08157
 34 O     0.95616    0.03163   -0.08157
 35 O    -0.00000    0.01084   -0.54317
 36 O     0.00000   -0.00101    0.03053
 37 Sn    0.00000   -0.00642   -0.07680
 38 Sn   -0.00000    0.00824   -0.02125
 39 O     0.02926   -0.00383    0.01285
 40 O    -0.02926   -0.00383    0.01285
 41 O    -0.00000    0.01399    0.10344
 42 O    -0.00000    0.02952   -0.03312
 43 Sn   -0.00000    0.04374    0.07711
 44 Sn    0.00000   -0.27868   -0.78637
 45 O    -0.14346    0.28495   -0.05764
 46 O     0.14346    0.28495   -0.05764
 47 O    -0.00000    0.03891   -0.12801
 48 O     0.00000   -0.00170    1.34699
 49 Sn   -0.00000    0.00448   -2.20265
 50 Sn    0.00000   -0.01335    1.62715
 51 O    -2.41310    0.02555   -0.78822
 52 O     2.41310    0.02555   -0.78822
 53 O    -0.00000    0.01426   -0.14187
 54 O    -0.00000    0.01221    0.15876
 55 Sn    0.00000   -0.02238    0.96323
 56 Sn    0.00000   -0.10374    0.41754
 57 O    -0.96479   -0.03254   -0.06788
 58 O     0.96479   -0.03254   -0.06788
 59 O    -0.00000    0.01008   -0.55631
 60 O     0.00000   -0.00093    0.04498
 61 Sn    0.00000   -0.00436   -0.10662
 62 Sn    0.00000   -0.01019   -0.05155
 63 O     0.01946    0.00547    0.02257
 64 O    -0.01946    0.00547    0.02257
 65 O     0.00000   -0.02516    0.16339
 66 O     0.00000   -0.04700    0.01560
 67 Sn    0.00000   -0.09481    0.14440
 68 Sn   -0.00000    0.28670   -0.18002
 69 O    -0.42320   -0.47912    0.35113
 70 O     0.42320   -0.47912    0.35113
 71 O     0.00000   -0.07000   -0.11166
 72 N    -0.00000    0.45483   -0.05878
 73 N     0.00000   -0.13631   -0.25028
 74 O    -0.00000    0.15022    0.10565
 75 O     0.00000   -0.28917    0.37834

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                
       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    3.305361   24.907987    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.108102   26.211142    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.890985   27.130330    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.622685   24.589275    ( 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  17:02:18  -2.72   +inf  -458.063421    4      1      
iter:   2  17:04:12  -2.98  -2.76  -458.013985    5      1      
iter:   3  17:06:11  -3.48  -2.56  -457.945175    4      1      
iter:   4  17:08:10  -4.10  -3.09  -457.916647    4      1      
iter:   5  17:10:09  -4.21  -3.46  -457.907193    3      1      
iter:   6  17:12:09  -4.61  -3.82  -457.907450    3      1      
iter:   7  17:14:09  -4.77  -3.97  -457.906737    2      1      
iter:   8  17:16:08  -5.06  -4.03  -457.907485    3      1      
iter:   9  17:18:06  -5.11  -4.22  -457.907298    2      1      
iter:  10  17:20:05  -5.35  -4.28  -457.908202    3      1      
iter:  11  17:22:05  -5.99  -4.59  -457.907991    2      1      
iter:  12  17:24:04  -6.52  -4.66  -457.908113    2      1      
iter:  13  17:26:04  -6.67  -4.75  -457.907880    2      1      
iter:  14  17:28:03  -6.98  -4.94  -457.907695    2      1      
iter:  15  17:30:02  -7.34  -4.94  -457.907957    2      1      
iter:  16  17:31:41  -7.24  -5.11  -457.907862    2      1      
iter:  17  17:33:20  -7.93  -5.40  -457.907877    2      1      

Converged after 17 iterations.

Dipole moment: (-61.837684, -42.543414, -0.394495) |e|*Ang

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

Kinetic:       +810.429217
Potential:     -764.975601
External:        +0.000000
XC:            -523.000063
Entropy (-ST):   -0.519407
Local:          +19.898273
--------------------------
Free energy:   -458.167581
Extrapolated:  -457.907877

Fermi level: -6.83969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01890    0.19049
  0   322     -6.89533    0.14125
  0   323     -6.86799    0.12673
  0   324     -6.71600    0.05000

  1   321     -7.02432    0.38387
  1   322     -6.89719    0.28441
  1   323     -6.86706    0.25245
  1   324     -6.37573    0.00425



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34607
  1 Sn   -0.00000    0.00150   -2.24768
  2 Sn   -0.00000    0.01379    1.62918
  3 O    -2.39064   -0.00034   -0.76861
  4 O     2.39064   -0.00034   -0.76861
  5 O     0.00000   -0.01528   -0.14563
  6 O     0.00000   -0.01490    0.15941
  7 Sn    0.00000   -0.00165    0.92834
  8 Sn   -0.00000    0.13726    0.46870
  9 O    -0.91913    0.01461   -0.02528
 10 O     0.91913    0.01461   -0.02528
 11 O    -0.00000    0.01754   -0.54377
 12 O    -0.00000    0.00210    0.04571
 13 Sn   -0.00000    0.02636   -0.07659
 14 Sn   -0.00000    0.01085   -0.00321
 15 O     0.02097   -0.00340    0.01031
 16 O    -0.02097   -0.00340    0.01031
 17 O    -0.00000    0.00216    0.08176
 18 O    -0.00000    0.00428   -0.01009
 19 Sn   -0.00000    0.04592    0.18133
 20 Sn   -0.00000    0.10223   -0.29670
 21 O    -0.11012    0.03385    0.10288
 22 O     0.11012    0.03385    0.10288
 23 O    -0.00000    0.02745   -0.07294
 24 O    -0.00000    0.00004    1.30302
 25 Sn    0.00000   -0.00596   -2.20087
 26 Sn    0.00000   -0.00059    1.60420
 27 O    -2.41284   -0.02531   -0.78862
 28 O     2.41284   -0.02531   -0.78862
 29 O    -0.00000    0.00166   -0.20910
 30 O    -0.00000    0.00203    0.18637
 31 Sn   -0.00000    0.02232    0.96103
 32 Sn    0.00000   -0.02375    0.62619
 33 O    -0.95620    0.03161   -0.08124
 34 O     0.95620    0.03161   -0.08124
 35 O    -0.00000    0.01079   -0.54262
 36 O     0.00000   -0.00106    0.03124
 37 Sn    0.00000   -0.00612   -0.07812
 38 Sn   -0.00000    0.00849   -0.02144
 39 O     0.02953   -0.00401    0.01302
 40 O    -0.02953   -0.00401    0.01302
 41 O    -0.00000    0.01339    0.10378
 42 O    -0.00000    0.02874   -0.03403
 43 Sn   -0.00000    0.04429    0.07662
 44 Sn    0.00000   -0.25432   -0.83487
 45 O    -0.14602    0.29157   -0.05674
 46 O     0.14602    0.29157   -0.05674
 47 O    -0.00000    0.03736   -0.12696
 48 O     0.00000   -0.00169    1.34701
 49 Sn   -0.00000    0.00447   -2.20271
 50 Sn    0.00000   -0.01336    1.62742
 51 O    -2.41264    0.02555   -0.78823
 52 O     2.41264    0.02555   -0.78823
 53 O    -0.00000    0.01427   -0.14185
 54 O    -0.00000    0.01221    0.15931
 55 Sn    0.00000   -0.02238    0.96281
 56 Sn    0.00000   -0.10375    0.41693
 57 O    -0.96480   -0.03256   -0.06756
 58 O     0.96480   -0.03256   -0.06756
 59 O    -0.00000    0.01010   -0.55576
 60 O     0.00000   -0.00091    0.04541
 61 Sn    0.00000   -0.00392   -0.10724
 62 Sn    0.00000   -0.01034   -0.05159
 63 O     0.01970    0.00543    0.02258
 64 O    -0.01970    0.00543    0.02258
 65 O     0.00000   -0.02468    0.16334
 66 O     0.00000   -0.04639    0.01485
 67 Sn    0.00000   -0.09428    0.14379
 68 Sn   -0.00000    0.28408   -0.18162
 69 O    -0.42187   -0.47690    0.34885
 70 O     0.42187   -0.47690    0.34885
 71 O     0.00000   -0.06956   -0.11127
 72 N    -0.00000    0.32314   -0.08316
 73 N     0.00000   -0.29019   -0.34167
 74 O    -0.00000    0.40831    0.32064
 75 O     0.00000   -0.25202    0.37663

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                
       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    3.317786   24.899049    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.102655   26.207054    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.884107   27.129323    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.632221   24.590835    ( 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  17:38:18  -2.96   +inf  -457.907369    4      1      
iter:   2  17:40:16  -3.26  -2.90  -458.080792    4      1      
iter:   3  17:42:15  -3.83  -2.71  -457.928366    5      1      
iter:   4  17:44:13  -4.18  -3.31  -457.917978    3      1      
iter:   5  17:46:11  -4.22  -3.53  -457.907765    3      1      
iter:   6  17:48:09  -4.39  -3.64  -457.911027    3      1      
iter:   7  17:50:08  -4.88  -4.02  -457.909116    3      1      
iter:   8  17:52:06  -5.16  -3.99  -457.909432    2      1      
iter:   9  17:54:05  -5.52  -4.00  -457.910165    3      1      
iter:  10  17:56:04  -5.67  -4.27  -457.910716    2      1      
iter:  11  17:58:03  -5.80  -4.36  -457.911228    3      1      
iter:  12  18:00:02  -6.34  -4.43  -457.910027    2      1      
iter:  13  18:02:01  -6.22  -4.58  -457.910906    3      1      
iter:  14  18:04:00  -6.84  -4.72  -457.910646    2      1      
iter:  15  18:06:00  -6.85  -4.91  -457.910504    2      1      
iter:  16  18:07:46  -7.63  -5.03  -457.910606    2      1      

Converged after 16 iterations.

Dipole moment: (-61.838348, -42.539095, -0.399074) |e|*Ang

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

Kinetic:       +810.376584
Potential:     -764.977238
External:        +0.000000
XC:            -522.945196
Entropy (-ST):   -0.520198
Local:          +19.895343
--------------------------
Free energy:   -458.170705
Extrapolated:  -457.910606

Fermi level: -6.84327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.02404    0.19091
  0   322     -6.89371    0.13855
  0   323     -6.87619    0.12924
  0   324     -6.72019    0.05023

  1   321     -7.02959    0.38474
  1   322     -6.89543    0.27890
  1   323     -6.87553    0.25776
  1   324     -6.37978    0.00427



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34739
  1 Sn   -0.00000    0.00150   -2.24909
  2 Sn   -0.00000    0.01379    1.62935
  3 O    -2.38958   -0.00034   -0.76765
  4 O     2.38958   -0.00034   -0.76765
  5 O     0.00000   -0.01527   -0.14459
  6 O     0.00000   -0.01489    0.16053
  7 Sn    0.00000   -0.00168    0.92761
  8 Sn   -0.00000    0.13720    0.46731
  9 O    -0.91918    0.01466   -0.02470
 10 O     0.91918    0.01466   -0.02470
 11 O    -0.00000    0.01757   -0.54300
 12 O    -0.00000    0.00213    0.04701
 13 Sn   -0.00000    0.02547   -0.07856
 14 Sn   -0.00000    0.01070   -0.00428
 15 O     0.02155   -0.00313    0.01045
 16 O    -0.02155   -0.00313    0.01045
 17 O    -0.00000    0.00353    0.08487
 18 O    -0.00000    0.00597   -0.01001
 19 Sn   -0.00000    0.04540    0.18531
 20 Sn   -0.00000    0.09408   -0.30147
 21 O    -0.11191    0.03587    0.10298
 22 O     0.11191    0.03587    0.10298
 23 O    -0.00000    0.03035   -0.07623
 24 O    -0.00000    0.00004    1.30434
 25 Sn    0.00000   -0.00593   -2.20230
 26 Sn    0.00000   -0.00059    1.60437
 27 O    -2.41179   -0.02531   -0.78766
 28 O     2.41179   -0.02531   -0.78766
 29 O    -0.00000    0.00166   -0.20805
 30 O    -0.00000    0.00202    0.18749
 31 Sn   -0.00000    0.02233    0.96029
 32 Sn    0.00000   -0.02370    0.62474
 33 O    -0.95628    0.03161   -0.08063
 34 O     0.95628    0.03161   -0.08063
 35 O    -0.00000    0.01074   -0.54186
 36 O     0.00000   -0.00112    0.03247
 37 Sn    0.00000   -0.00605   -0.08103
 38 Sn   -0.00000    0.00878   -0.02179
 39 O     0.03029   -0.00414    0.01342
 40 O    -0.03029   -0.00414    0.01342
 41 O    -0.00000    0.01222    0.10663
 42 O    -0.00000    0.02734   -0.03434
 43 Sn   -0.00000    0.04631    0.07984
 44 Sn    0.00000   -0.22213   -0.89624
 45 O    -0.15398    0.30252   -0.05070
 46 O     0.15398    0.30252   -0.05070
 47 O    -0.00000    0.03558   -0.12954
 48 O     0.00000   -0.00172    1.34832
 49 Sn   -0.00000    0.00445   -2.20414
 50 Sn    0.00000   -0.01336    1.62760
 51 O    -2.41159    0.02555   -0.78728
 52 O     2.41159    0.02555   -0.78728
 53 O    -0.00000    0.01428   -0.14081
 54 O    -0.00000    0.01221    0.16043
 55 Sn    0.00000   -0.02235    0.96209
 56 Sn    0.00000   -0.10374    0.41575
 57 O    -0.96484   -0.03260   -0.06699
 58 O     0.96484   -0.03260   -0.06699
 59 O    -0.00000    0.01012   -0.55502
 60 O     0.00000   -0.00088    0.04619
 61 Sn    0.00000   -0.00294   -0.10920
 62 Sn    0.00000   -0.01045   -0.05181
 63 O     0.02039    0.00528    0.02268
 64 O    -0.02039    0.00528    0.02268
 65 O     0.00000   -0.02469    0.16412
 66 O     0.00000   -0.04629    0.01381
 67 Sn    0.00000   -0.09511    0.14641
 68 Sn   -0.00000    0.28516   -0.18293
 69 O    -0.42362   -0.47953    0.34935
 70 O     0.42362   -0.47953    0.34935
 71 O     0.00000   -0.07027   -0.11379
 72 N    -0.00000    0.33556   -0.03806
 73 N     0.00000   -0.30275   -0.21194
 74 O    -0.00000    0.34878    0.18370
 75 O     0.00000   -0.24761    0.36419

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                
       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    3.330323   24.889979    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.098064   26.201259    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.874989   27.127080    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.642505   24.591741    ( 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  18:15:26  -2.92   +inf  -457.905739    4      1      
iter:   2  18:17:25  -3.58  -3.38  -457.944348    4      1      
iter:   3  18:19:25  -4.03  -3.21  -457.913745    4      1      
iter:   4  18:21:25  -4.32  -3.71  -457.911823    3      1      
iter:   5  18:23:24  -4.27  -3.89  -457.908746    2      1      
iter:   6  18:25:23  -4.95  -3.84  -457.911370    3      1      
iter:   7  18:27:23  -5.21  -4.08  -457.910733    3      1      
iter:   8  18:29:22  -5.30  -4.23  -457.912784    3      1      
iter:   9  18:31:22  -5.67  -4.26  -457.911145    2      1      
iter:  10  18:33:21  -5.81  -4.54  -457.911691    3      1      
iter:  11  18:35:22  -6.35  -4.75  -457.911381    2      1      
iter:  12  18:37:22  -6.53  -4.89  -457.911442    2      1      
iter:  13  18:39:21  -6.75  -5.00  -457.911380    2      1      
iter:  14  18:41:20  -7.34  -5.09  -457.911464    2      1      
iter:  15  18:43:20  -7.71  -5.27  -457.911401    2      1      

Converged after 15 iterations.

Dipole moment: (-61.838870, -42.537346, -0.398751) |e|*Ang

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

Kinetic:       +810.543069
Potential:     -765.146759
External:        +0.000000
XC:            -522.942230
Entropy (-ST):   -0.520428
Local:          +19.894733
--------------------------
Free energy:   -458.171615
Extrapolated:  -457.911401

Fermi level: -6.84309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.02528    0.19129
  0   322     -6.88965    0.13652
  0   323     -6.87949    0.13111
  0   324     -6.72018    0.05030

  1   321     -7.03099    0.38556
  1   322     -6.89126    0.27474
  1   323     -6.87905    0.26176
  1   324     -6.37960    0.00427



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34662
  1 Sn   -0.00000    0.00149   -2.24874
  2 Sn   -0.00000    0.01379    1.62850
  3 O    -2.39022   -0.00034   -0.76783
  4 O     2.39022   -0.00034   -0.76783
  5 O     0.00000   -0.01527   -0.14408
  6 O     0.00000   -0.01488    0.16096
  7 Sn    0.00000   -0.00170    0.92678
  8 Sn   -0.00000    0.13714    0.46602
  9 O    -0.91923    0.01470   -0.02459
 10 O     0.91923    0.01470   -0.02459
 11 O    -0.00000    0.01761   -0.54241
 12 O    -0.00000    0.00215    0.04818
 13 Sn   -0.00000    0.02458   -0.08033
 14 Sn   -0.00000    0.01046   -0.00580
 15 O     0.02184   -0.00286    0.01069
 16 O    -0.02184   -0.00286    0.01069
 17 O    -0.00000    0.00469    0.08803
 18 O    -0.00000    0.00750   -0.00933
 19 Sn   -0.00000    0.04486    0.18771
 20 Sn   -0.00000    0.08792   -0.30833
 21 O    -0.11315    0.03748    0.10344
 22 O     0.11315    0.03748    0.10344
 23 O    -0.00000    0.03191   -0.07770
 24 O    -0.00000    0.00004    1.30356
 25 Sn    0.00000   -0.00594   -2.20194
 26 Sn    0.00000   -0.00059    1.60352
 27 O    -2.41243   -0.02531   -0.78784
 28 O     2.41243   -0.02531   -0.78784
 29 O    -0.00000    0.00165   -0.20754
 30 O    -0.00000    0.00201    0.18791
 31 Sn   -0.00000    0.02232    0.95941
 32 Sn    0.00000   -0.02365    0.62347
 33 O    -0.95637    0.03160   -0.08050
 34 O     0.95637    0.03160   -0.08050
 35 O    -0.00000    0.01069   -0.54127
 36 O     0.00000   -0.00117    0.03368
 37 Sn    0.00000   -0.00588   -0.08391
 38 Sn   -0.00000    0.00912   -0.02284
 39 O     0.03070   -0.00425    0.01375
 40 O    -0.03070   -0.00425    0.01375
 41 O    -0.00000    0.01132    0.10868
 42 O    -0.00000    0.02620   -0.03493
 43 Sn   -0.00000    0.04644    0.08066
 44 Sn    0.00000   -0.19733   -0.94930
 45 O    -0.15991    0.31169   -0.04607
 46 O     0.15991    0.31169   -0.04607
 47 O    -0.00000    0.03420   -0.12977
 48 O     0.00000   -0.00170    1.34755
 49 Sn   -0.00000    0.00447   -2.20378
 50 Sn    0.00000   -0.01336    1.62675
 51 O    -2.41223    0.02555   -0.78746
 52 O     2.41223    0.02555   -0.78746
 53 O    -0.00000    0.01428   -0.14031
 54 O    -0.00000    0.01221    0.16084
 55 Sn    0.00000   -0.02233    0.96126
 56 Sn    0.00000   -0.10374    0.41467
 57 O    -0.96489   -0.03264   -0.06689
 58 O     0.96489   -0.03264   -0.06689
 59 O    -0.00000    0.01013   -0.55444
 60 O     0.00000   -0.00086    0.04685
 61 Sn    0.00000   -0.00216   -0.11105
 62 Sn    0.00000   -0.01051   -0.05247
 63 O     0.02076    0.00511    0.02282
 64 O    -0.02076    0.00511    0.02282
 65 O     0.00000   -0.02454    0.16494
 66 O     0.00000   -0.04607    0.01341
 67 Sn    0.00000   -0.09419    0.14718
 68 Sn   -0.00000    0.28501   -0.18411
 69 O    -0.42371   -0.47944    0.34828
 70 O     0.42371   -0.47944    0.34828
 71 O     0.00000   -0.07019   -0.11433
 72 N    -0.00000    0.33808   -0.04509
 73 N     0.00000   -0.32869   -0.14756
 74 O    -0.00000    0.39697    0.17129
 75 O     0.00000   -0.25418    0.37880

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                
       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    3.340993   24.882901    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.090670   26.197934    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.868316   27.127601    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.652034   24.595706    ( 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  18:49:04  -2.97   +inf  -457.938962    4      1      
iter:   2  18:51:05  -3.10  -2.71  -458.222638    4      1      
iter:   3  18:53:05  -3.63  -2.52  -457.943312    5      1      
iter:   4  18:55:04  -4.04  -3.18  -457.927471    4      1      
iter:   5  18:57:03  -4.15  -3.37  -457.915835    3      1      
iter:   6  18:59:02  -4.16  -3.72  -457.913268    3      1      
iter:   7  19:01:01  -4.69  -3.97  -457.910810    3      1      
iter:   8  19:02:59  -5.00  -3.84  -457.911708    3      1      
iter:   9  19:04:58  -5.27  -3.96  -457.913188    3      1      
iter:  10  19:06:58  -5.66  -4.25  -457.913390    2      1      
iter:  11  19:08:56  -5.96  -4.32  -457.913806    3      1      
iter:  12  19:10:55  -6.06  -4.52  -457.912867    2      1      
iter:  13  19:12:54  -6.51  -4.67  -457.913329    2      1      
iter:  14  19:14:54  -7.16  -4.86  -457.913283    2      1      
iter:  15  19:16:53  -7.33  -4.95  -457.913351    2      1      
iter:  16  19:18:52  -7.39  -5.09  -457.913346    2      1      
iter:  17  19:20:31  -7.39  -5.26  -457.913257    2      1      
iter:  18  19:22:11  -8.01  -5.26  -457.913287    2      1      

Converged after 18 iterations.

Dipole moment: (-61.839507, -42.532823, -0.408898) |e|*Ang

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

Kinetic:       +810.210301
Potential:     -764.940517
External:        +0.000000
XC:            -522.815555
Entropy (-ST):   -0.520719
Local:          +19.892844
--------------------------
Free energy:   -458.173646
Extrapolated:  -457.913287

Fermi level: -6.85132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.03494    0.19167
  0   322     -6.89283    0.13385
  0   323     -6.89250    0.13367
  0   324     -6.72891    0.05049

  1   321     -7.04074    0.38633
  1   322     -6.89433    0.26928
  1   323     -6.89231    0.26713
  1   324     -6.38819    0.00429



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34679
  1 Sn   -0.00000    0.00149   -2.24936
  2 Sn   -0.00000    0.01379    1.62728
  3 O    -2.39120   -0.00034   -0.76740
  4 O     2.39120   -0.00034   -0.76740
  5 O     0.00000   -0.01526   -0.14275
  6 O     0.00000   -0.01486    0.16178
  7 Sn    0.00000   -0.00173    0.92605
  8 Sn   -0.00000    0.13707    0.46452
  9 O    -0.91921    0.01474   -0.02409
 10 O     0.91921    0.01474   -0.02409
 11 O    -0.00000    0.01766   -0.54163
 12 O    -0.00000    0.00216    0.04955
 13 Sn   -0.00000    0.02360   -0.08217
 14 Sn   -0.00000    0.01022   -0.00733
 15 O     0.02229   -0.00256    0.01102
 16 O    -0.02229   -0.00256    0.01102
 17 O    -0.00000    0.00619    0.09142
 18 O    -0.00000    0.00953   -0.00905
 19 Sn   -0.00000    0.04425    0.19194
 20 Sn   -0.00000    0.07820   -0.31465
 21 O    -0.11461    0.03933    0.10361
 22 O     0.11461    0.03933    0.10361
 23 O    -0.00000    0.03401   -0.08056
 24 O    -0.00000    0.00004    1.30375
 25 Sn    0.00000   -0.00594   -2.20258
 26 Sn    0.00000   -0.00058    1.60230
 27 O    -2.41341   -0.02531   -0.78741
 28 O     2.41341   -0.02531   -0.78741
 29 O    -0.00000    0.00164   -0.20622
 30 O    -0.00000    0.00199    0.18873
 31 Sn   -0.00000    0.02232    0.95865
 32 Sn    0.00000   -0.02359    0.62199
 33 O    -0.95639    0.03160   -0.07997
 34 O     0.95639    0.03160   -0.07997
 35 O    -0.00000    0.01062   -0.54049
 36 O     0.00000   -0.00122    0.03506
 37 Sn    0.00000   -0.00564   -0.08711
 38 Sn   -0.00000    0.00952   -0.02392
 39 O     0.03131   -0.00438    0.01426
 40 O    -0.03131   -0.00438    0.01426
 41 O    -0.00000    0.01025    0.11138
 42 O    -0.00000    0.02478   -0.03569
 43 Sn   -0.00000    0.04678    0.08345
 44 Sn    0.00000   -0.17350   -0.98338
 45 O    -0.16755    0.32163   -0.03951
 46 O     0.16755    0.32163   -0.03951
 47 O    -0.00000    0.03277   -0.13174
 48 O     0.00000   -0.00172    1.34773
 49 Sn   -0.00000    0.00446   -2.20441
 50 Sn    0.00000   -0.01336    1.62554
 51 O    -2.41320    0.02555   -0.78703
 52 O     2.41320    0.02555   -0.78703
 53 O    -0.00000    0.01428   -0.13898
 54 O    -0.00000    0.01221    0.16166
 55 Sn    0.00000   -0.02230    0.96055
 56 Sn    0.00000   -0.10374    0.41340
 57 O    -0.96486   -0.03268   -0.06639
 58 O     0.96486   -0.03268   -0.06639
 59 O    -0.00000    0.01015   -0.55370
 60 O     0.00000   -0.00083    0.04765
 61 Sn    0.00000   -0.00134   -0.11297
 62 Sn    0.00000   -0.01062   -0.05299
 63 O     0.02130    0.00493    0.02310
 64 O    -0.02130    0.00493    0.02310
 65 O     0.00000   -0.02459    0.16569
 66 O     0.00000   -0.04614    0.01255
 67 Sn    0.00000   -0.09337    0.14951
 68 Sn   -0.00000    0.28629   -0.18427
 69 O    -0.42444   -0.48054    0.34777
 70 O     0.42444   -0.48054    0.34777
 71 O     0.00000   -0.07043   -0.11611
 72 N    -0.00000    0.32754   -0.00814
 73 N     0.00000   -0.15152    0.09891
 74 O    -0.00000    0.30046   -0.04126
 75 O     0.00000   -0.33193    0.36647

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                
       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    3.351008   24.875393    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.083394   26.196606    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.861782   27.127985    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.660946   24.599022    ( 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  19:26:08  -2.97   +inf  -457.936757    4      1      
iter:   2  19:28:09  -3.11  -2.72  -458.210512    4      1      
iter:   3  19:30:09  -3.66  -2.53  -457.945387    5      1      
iter:   4  19:32:09  -4.05  -3.16  -457.929110    4      1      
iter:   5  19:34:08  -4.14  -3.35  -457.916099    3      1      
iter:   6  19:36:08  -4.11  -3.71  -457.912768    3      1      
iter:   7  19:38:08  -4.70  -3.90  -457.911265    2      1      
iter:   8  19:40:06  -4.96  -3.85  -457.912076    3      1      
iter:   9  19:42:05  -5.28  -3.98  -457.913599    3      1      
iter:  10  19:44:05  -5.73  -4.23  -457.913247    2      1      
iter:  11  19:46:05  -5.83  -4.28  -457.913605    3      1      
iter:  12  19:48:04  -6.05  -4.64  -457.913253    2      1      
iter:  13  19:50:04  -6.36  -4.69  -457.913604    2      1      
iter:  14  19:52:04  -6.89  -4.84  -457.913623    2      1      
iter:  15  19:54:05  -7.32  -4.88  -457.913613    2      1      
iter:  16  19:55:59  -7.34  -4.92  -457.913670    2      1      
iter:  17  19:57:43  -7.43  -5.06  -457.913538    2      1      

Converged after 17 iterations.

Dipole moment: (-61.840233, -42.529075, -0.412563) |e|*Ang

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

Kinetic:       +809.932069
Potential:     -764.783792
External:        +0.000000
XC:            -522.693722
Entropy (-ST):   -0.520335
Local:          +19.892075
--------------------------
Free energy:   -458.173706
Extrapolated:  -457.913538

Fermi level: -6.85423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.03980    0.19218
  0   322     -6.90050    0.13637
  0   323     -6.89021    0.13089
  0   324     -6.73238    0.05071

  1   321     -7.04570    0.38735
  1   322     -6.90056    0.27279
  1   323     -6.89158    0.26325
  1   324     -6.39145    0.00430



Forces in eV/Ang:
  0 O    -0.00000    0.00167    1.34775
  1 Sn   -0.00000    0.00148   -2.25044
  2 Sn   -0.00000    0.01379    1.62584
  3 O    -2.39082   -0.00034   -0.76701
  4 O     2.39082   -0.00034   -0.76701
  5 O     0.00000   -0.01526   -0.14219
  6 O     0.00000   -0.01485    0.16273
  7 Sn    0.00000   -0.00176    0.92472
  8 Sn   -0.00000    0.13700    0.46289
  9 O    -0.91923    0.01479   -0.02366
 10 O     0.91923    0.01479   -0.02366
 11 O    -0.00000    0.01772   -0.54065
 12 O    -0.00000    0.00222    0.05120
 13 Sn   -0.00000    0.02260   -0.08463
 14 Sn   -0.00000    0.00990   -0.00920
 15 O     0.02285   -0.00223    0.01143
 16 O    -0.02285   -0.00223    0.01143
 17 O    -0.00000    0.00787    0.09564
 18 O    -0.00000    0.01166   -0.00885
 19 Sn   -0.00000    0.04365    0.19631
 20 Sn   -0.00000    0.06626   -0.32504
 21 O    -0.11608    0.04145    0.10357
 22 O     0.11608    0.04145    0.10357
 23 O    -0.00000    0.03698   -0.08383
 24 O    -0.00000    0.00004    1.30469
 25 Sn    0.00000   -0.00593   -2.20366
 26 Sn    0.00000   -0.00058    1.60086
 27 O    -2.41302   -0.02531   -0.78703
 28 O     2.41302   -0.02531   -0.78703
 29 O    -0.00000    0.00163   -0.20566
 30 O    -0.00000    0.00198    0.18968
 31 Sn   -0.00000    0.02233    0.95728
 32 Sn    0.00000   -0.02353    0.62028
 33 O    -0.95646    0.03161   -0.07951
 34 O     0.95646    0.03161   -0.07951
 35 O    -0.00000    0.01056   -0.53953
 36 O     0.00000   -0.00128    0.03672
 37 Sn    0.00000   -0.00560   -0.09099
 38 Sn   -0.00000    0.00991   -0.02520
 39 O     0.03206   -0.00447    0.01494
 40 O    -0.03206   -0.00447    0.01494
 41 O    -0.00000    0.00885    0.11517
 42 O    -0.00000    0.02312   -0.03621
 43 Sn   -0.00000    0.04841    0.08735
 44 Sn    0.00000   -0.14545   -1.03218
 45 O    -0.17737    0.33335   -0.03123
 46 O     0.17737    0.33335   -0.03123
 47 O    -0.00000    0.03099   -0.13433
 48 O     0.00000   -0.00175    1.34868
 49 Sn   -0.00000    0.00446   -2.20548
 50 Sn    0.00000   -0.01336    1.62411
 51 O    -2.41282    0.02555   -0.78665
 52 O     2.41282    0.02555   -0.78665
 53 O    -0.00000    0.01429   -0.13843
 54 O    -0.00000    0.01221    0.16260
 55 Sn    0.00000   -0.02228    0.95922
 56 Sn    0.00000   -0.10373    0.41201
 57 O    -0.96489   -0.03274   -0.06597
 58 O     0.96489   -0.03274   -0.06597
 59 O    -0.00000    0.01016   -0.55275
 60 O     0.00000   -0.00082    0.04869
 61 Sn    0.00000   -0.00025   -0.11554
 62 Sn    0.00000   -0.01066   -0.05391
 63 O     0.02197    0.00467    0.02349
 64 O    -0.02197    0.00467    0.02349
 65 O     0.00000   -0.02472    0.16703
 66 O     0.00000   -0.04623    0.01157
 67 Sn    0.00000   -0.09383    0.15275
 68 Sn   -0.00000    0.28820   -0.18578
 69 O    -0.42631   -0.48385    0.34839
 70 O     0.42631   -0.48385    0.34839
 71 O     0.00000   -0.07108   -0.11843
 72 N    -0.00000    0.39547   -0.00733
 73 N     0.00000   -0.04414    0.23734
 74 O    -0.00000    0.21547   -0.19935
 75 O     0.00000   -0.44118    0.35379

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                
       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    3.359361   24.867863    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.076132   26.195249    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.854564   27.128337    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.668667   24.602156    ( 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  20:01:40  -3.02   +inf  -457.923029    4      1      
iter:   2  20:03:39  -3.19  -2.79  -458.146427    4      1      
iter:   3  20:05:38  -3.74  -2.61  -457.942598    5      1      
iter:   4  20:07:38  -4.10  -3.19  -457.928032    3      1      
iter:   5  20:09:37  -4.20  -3.38  -457.914981    3      1      
iter:   6  20:11:38  -4.17  -3.78  -457.911920    3      1      
iter:   7  20:13:38  -4.84  -3.89  -457.910929    2      1      
iter:   8  20:15:37  -5.07  -3.86  -457.911868    3      1      
iter:   9  20:17:36  -5.34  -3.99  -457.913349    3      1      
iter:  10  20:19:36  -5.80  -4.26  -457.913103    2      1      
iter:  11  20:21:36  -5.82  -4.31  -457.913401    3      1      
iter:  12  20:23:35  -6.11  -4.66  -457.912991    2      1      
iter:  13  20:25:35  -6.34  -4.71  -457.913257    2      1      
iter:  14  20:27:35  -6.89  -4.85  -457.913288    2      1      
iter:  15  20:29:34  -7.27  -4.90  -457.913280    2      1      
iter:  16  20:31:28  -7.38  -4.96  -457.913387    2      1      
iter:  17  20:33:12  -7.27  -5.07  -457.913257    2      1      
iter:  18  20:34:51  -7.69  -5.22  -457.913274    2      1      

Converged after 18 iterations.

Dipole moment: (-61.840997, -42.526263, -0.413803) |e|*Ang

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

Kinetic:       +809.690185
Potential:     -764.657328
External:        +0.000000
XC:            -522.577364
Entropy (-ST):   -0.519344
Local:          +19.890904
--------------------------
Free energy:   -458.172946
Extrapolated:  -457.913274

Fermi level: -6.85494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04253    0.19270
  0   322     -6.90550    0.13862
  0   323     -6.88607    0.12827
  0   324     -6.73382    0.05100

  1   321     -7.04851    0.38839
  1   322     -6.90577    0.27751
  1   323     -6.88734    0.25791
  1   324     -6.39271    0.00433



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34798
  1 Sn   -0.00000    0.00148   -2.25102
  2 Sn   -0.00000    0.01379    1.62555
  3 O    -2.39079   -0.00033   -0.76666
  4 O     2.39079   -0.00033   -0.76666
  5 O     0.00000   -0.01525   -0.14133
  6 O     0.00000   -0.01483    0.16376
  7 Sn    0.00000   -0.00179    0.92364
  8 Sn   -0.00000    0.13693    0.46097
  9 O    -0.91928    0.01484   -0.02313
 10 O     0.91928    0.01484   -0.02313
 11 O    -0.00000    0.01778   -0.53954
 12 O    -0.00000    0.00227    0.05296
 13 Sn   -0.00000    0.02162   -0.08706
 14 Sn   -0.00000    0.00959   -0.01101
 15 O     0.02332   -0.00194    0.01197
 16 O    -0.02332   -0.00194    0.01197
 17 O    -0.00000    0.00947    0.09968
 18 O    -0.00000    0.01365   -0.00850
 19 Sn   -0.00000    0.04311    0.20056
 20 Sn   -0.00000    0.05446   -0.33452
 21 O    -0.11764    0.04331    0.10382
 22 O     0.11764    0.04331    0.10382
 23 O    -0.00000    0.03949   -0.08650
 24 O    -0.00000    0.00004    1.30493
 25 Sn    0.00000   -0.00593   -2.20425
 26 Sn    0.00000   -0.00058    1.60057
 27 O    -2.41300   -0.02531   -0.78667
 28 O     2.41300   -0.02531   -0.78667
 29 O    -0.00000    0.00163   -0.20479
 30 O    -0.00000    0.00197    0.19072
 31 Sn   -0.00000    0.02232    0.95615
 32 Sn    0.00000   -0.02347    0.61833
 33 O    -0.95656    0.03161   -0.07895
 34 O     0.95656    0.03161   -0.07895
 35 O    -0.00000    0.01050   -0.53840
 36 O     0.00000   -0.00133    0.03856
 37 Sn    0.00000   -0.00551   -0.09483
 38 Sn   -0.00000    0.01028   -0.02659
 39 O     0.03269   -0.00454    0.01570
 40 O    -0.03269   -0.00454    0.01570
 41 O    -0.00000    0.00760    0.11880
 42 O    -0.00000    0.02166   -0.03673
 43 Sn   -0.00000    0.04896    0.09056
 44 Sn    0.00000   -0.12100   -1.07559
 45 O    -0.18569    0.34289   -0.02414
 46 O     0.18569    0.34289   -0.02414
 47 O    -0.00000    0.02948   -0.13611
 48 O     0.00000   -0.00172    1.34891
 49 Sn   -0.00000    0.00447   -2.20606
 50 Sn    0.00000   -0.01336    1.62383
 51 O    -2.41279    0.02555   -0.78629
 52 O     2.41279    0.02555   -0.78629
 53 O    -0.00000    0.01428   -0.13758
 54 O    -0.00000    0.01221    0.16362
 55 Sn    0.00000   -0.02225    0.95814
 56 Sn    0.00000   -0.10373    0.41031
 57 O    -0.96495   -0.03279   -0.06544
 58 O     0.96495   -0.03279   -0.06544
 59 O    -0.00000    0.01016   -0.55166
 60 O     0.00000   -0.00082    0.04990
 61 Sn   -0.00000    0.00074   -0.11819
 62 Sn    0.00000   -0.01068   -0.05481
 63 O     0.02254    0.00443    0.02400
 64 O    -0.02254    0.00443    0.02400
 65 O     0.00000   -0.02489    0.16849
 66 O     0.00000   -0.04641    0.01088
 67 Sn    0.00000   -0.09337    0.15546
 68 Sn   -0.00000    0.29021   -0.18714
 69 O    -0.42793   -0.48632    0.34899
 70 O     0.42793   -0.48632    0.34899
 71 O     0.00000   -0.07156   -0.12021
 72 N    -0.00000    0.42851    0.06832
 73 N     0.00000   -0.04710    0.30887
 74 O    -0.00000    0.07642   -0.32551
 75 O     0.00000   -0.55078    0.33325

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                
       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    3.365757   24.863420    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.067297   26.194904    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.844793   27.129243    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.674413   24.607635    ( 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  20:38:48  -3.06   +inf  -457.908581    4      1      
iter:   2  20:40:48  -3.37  -2.96  -458.047201    4      1      
iter:   3  20:42:48  -3.95  -2.79  -457.931971    4      1      
iter:   4  20:44:48  -4.29  -3.33  -457.923598    3      1      
iter:   5  20:46:46  -4.35  -3.53  -457.912882    3      1      
iter:   6  20:48:47  -4.37  -3.73  -457.913125    3      1      
iter:   7  20:50:47  -5.15  -3.91  -457.913069    2      1      
iter:   8  20:52:46  -5.35  -3.97  -457.913954    2      1      
iter:   9  20:54:45  -5.51  -4.09  -457.915108    3      1      
iter:  10  20:56:45  -6.19  -4.34  -457.914719    2      1      
iter:  11  20:58:44  -5.92  -4.42  -457.915235    3      1      
iter:  12  21:00:43  -6.46  -4.66  -457.914925    2      1      
iter:  13  21:02:43  -6.77  -4.78  -457.914826    2      1      
iter:  14  21:04:42  -6.82  -4.92  -457.914895    2      1      
iter:  15  21:06:28  -7.17  -5.08  -457.914847    2      1      
iter:  16  21:08:07  -7.72  -5.20  -457.914879    2      1      

Converged after 16 iterations.

Dipole moment: (-61.841770, -42.524346, -0.412738) |e|*Ang

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

Kinetic:       +809.536949
Potential:     -764.587229
External:        +0.000000
XC:            -522.495750
Entropy (-ST):   -0.518039
Local:          +19.890171
--------------------------
Free energy:   -458.173898
Extrapolated:  -457.914879

Fermi level: -6.85376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04346    0.19323
  0   322     -6.90820    0.14063
  0   323     -6.88047    0.12586
  0   324     -6.73352    0.05134

  1   321     -7.04946    0.38943
  1   322     -6.90863    0.28170
  1   323     -6.88166    0.25301
  1   324     -6.39222    0.00436



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34903
  1 Sn   -0.00000    0.00148   -2.25289
  2 Sn   -0.00000    0.01379    1.62442
  3 O    -2.38998   -0.00033   -0.76648
  4 O     2.38998   -0.00033   -0.76648
  5 O     0.00000   -0.01524   -0.14072
  6 O     0.00000   -0.01483    0.16500
  7 Sn    0.00000   -0.00182    0.92225
  8 Sn   -0.00000    0.13689    0.45898
  9 O    -0.91937    0.01488   -0.02255
 10 O     0.91937    0.01488   -0.02255
 11 O    -0.00000    0.01784   -0.53831
 12 O    -0.00000    0.00233    0.05474
 13 Sn   -0.00000    0.02075   -0.08946
 14 Sn   -0.00000    0.00937   -0.01264
 15 O     0.02386   -0.00166    0.01265
 16 O    -0.02386   -0.00166    0.01265
 17 O    -0.00000    0.01102    0.10371
 18 O    -0.00000    0.01561   -0.00833
 19 Sn   -0.00000    0.04238    0.20514
 20 Sn   -0.00000    0.04224   -0.34346
 21 O    -0.11878    0.04479    0.10376
 22 O     0.11878    0.04479    0.10376
 23 O    -0.00000    0.04233   -0.08959
 24 O    -0.00000    0.00004    1.30598
 25 Sn    0.00000   -0.00592   -2.20612
 26 Sn    0.00000   -0.00058    1.59945
 27 O    -2.41219   -0.02531   -0.78649
 28 O     2.41219   -0.02531   -0.78649
 29 O    -0.00000    0.00162   -0.20417
 30 O    -0.00000    0.00196    0.19196
 31 Sn   -0.00000    0.02234    0.95473
 32 Sn    0.00000   -0.02342    0.61632
 33 O    -0.95669    0.03160   -0.07834
 34 O     0.95669    0.03160   -0.07834
 35 O    -0.00000    0.01044   -0.53718
 36 O     0.00000   -0.00139    0.04030
 37 Sn    0.00000   -0.00531   -0.09850
 38 Sn   -0.00000    0.01062   -0.02757
 39 O     0.03339   -0.00463    0.01666
 40 O    -0.03339   -0.00463    0.01666
 41 O    -0.00000    0.00643    0.12279
 42 O    -0.00000    0.02022   -0.03697
 43 Sn   -0.00000    0.05084    0.09534
 44 Sn    0.00000   -0.10083   -1.09414
 45 O    -0.19401    0.35293   -0.01656
 46 O     0.19401    0.35293   -0.01656
 47 O    -0.00000    0.02802   -0.13834
 48 O     0.00000   -0.00171    1.34996
 49 Sn   -0.00000    0.00446   -2.20792
 50 Sn    0.00000   -0.01337    1.62271
 51 O    -2.41199    0.02555   -0.78612
 52 O     2.41199    0.02555   -0.78612
 53 O    -0.00000    0.01428   -0.13697
 54 O    -0.00000    0.01221    0.16485
 55 Sn    0.00000   -0.02224    0.95677
 56 Sn    0.00000   -0.10374    0.40852
 57 O    -0.96503   -0.03283   -0.06487
 58 O     0.96503   -0.03283   -0.06487
 59 O    -0.00000    0.01017   -0.55046
 60 O     0.00000   -0.00081    0.05116
 61 Sn   -0.00000    0.00152   -0.12067
 62 Sn    0.00000   -0.01078   -0.05557
 63 O     0.02316    0.00423    0.02470
 64 O    -0.02316    0.00423    0.02470
 65 O     0.00000   -0.02515    0.17023
 66 O     0.00000   -0.04670    0.01025
 67 Sn    0.00000   -0.09392    0.15965
 68 Sn   -0.00000    0.29317   -0.18894
 69 O    -0.43025   -0.49047    0.35094
 70 O     0.43025   -0.49047    0.35094
 71 O     0.00000   -0.07245   -0.12274
 72 N    -0.00000    0.54107    0.13182
 73 N     0.00000   -0.12193    0.34479
 74 O    -0.00000    0.04230   -0.38739
 75 O     0.00000   -0.59578    0.30875

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                
       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    3.369418   24.865951    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.053707   26.199039    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.833317   27.131904    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.677772   24.617422    ( 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  21:12:04  -2.96   +inf  -457.914913    4      1      
iter:   2  21:14:03  -3.31  -2.94  -458.061286    4      1      
iter:   3  21:16:01  -3.93  -2.77  -457.937947    5      1      
iter:   4  21:17:59  -4.28  -3.31  -457.929188    3      1      
iter:   5  21:19:58  -4.25  -3.49  -457.917628    3      1      
iter:   6  21:21:55  -4.33  -3.68  -457.918542    3      1      
iter:   7  21:23:50  -5.04  -3.94  -457.918013    2      1      
iter:   8  21:25:43  -5.26  -3.96  -457.918374    2      1      
iter:   9  21:27:36  -5.44  -4.00  -457.919833    3      1      
iter:  10  21:29:31  -5.85  -4.35  -457.919853    2      1      
iter:  11  21:31:25  -5.87  -4.42  -457.920434    3      1      
iter:  12  21:33:19  -6.54  -4.50  -457.919866    2      1      
iter:  13  21:35:14  -6.38  -4.66  -457.920086    2      1      
iter:  14  21:37:08  -6.85  -4.72  -457.919838    2      1      
iter:  15  21:39:02  -6.87  -4.89  -457.919593    2      1      
iter:  16  21:40:56  -7.39  -4.94  -457.919820    2      1      
iter:  17  21:42:49  -7.75  -5.22  -457.919824    2      1      

Converged after 17 iterations.

Dipole moment: (-61.842564, -42.521262, -0.415656) |e|*Ang

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

Kinetic:       +809.297466
Potential:     -764.446474
External:        +0.000000
XC:            -522.400679
Entropy (-ST):   -0.516597
Local:          +19.888162
--------------------------
Free energy:   -458.178122
Extrapolated:  -457.919824

Fermi level: -6.85613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04795    0.19376
  0   322     -6.91604    0.14343
  0   323     -6.87721    0.12278
  0   324     -6.73649    0.05158

  1   321     -7.05393    0.39043
  1   322     -6.91663    0.28747
  1   323     -6.87831    0.24677
  1   324     -6.39498    0.00437



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34929
  1 Sn   -0.00000    0.00147   -2.25404
  2 Sn   -0.00000    0.01379    1.62350
  3 O    -2.39005   -0.00033   -0.76604
  4 O     2.39005   -0.00033   -0.76604
  5 O     0.00000   -0.01523   -0.13946
  6 O     0.00000   -0.01482    0.16621
  7 Sn    0.00000   -0.00184    0.92079
  8 Sn   -0.00000    0.13684    0.45688
  9 O    -0.91939    0.01492   -0.02196
 10 O     0.91939    0.01492   -0.02196
 11 O    -0.00000    0.01788   -0.53707
 12 O    -0.00000    0.00235    0.05653
 13 Sn   -0.00000    0.02008   -0.09218
 14 Sn   -0.00000    0.00916   -0.01482
 15 O     0.02439   -0.00143    0.01317
 16 O    -0.02439   -0.00143    0.01317
 17 O    -0.00000    0.01263    0.10752
 18 O    -0.00000    0.01793   -0.00838
 19 Sn   -0.00000    0.04168    0.21033
 20 Sn   -0.00000    0.03096   -0.34629
 21 O    -0.12001    0.04564    0.10316
 22 O     0.12001    0.04564    0.10316
 23 O    -0.00000    0.04491   -0.09288
 24 O    -0.00000    0.00004    1.30624
 25 Sn    0.00000   -0.00592   -2.20727
 26 Sn    0.00000   -0.00058    1.59853
 27 O    -2.41226   -0.02531   -0.78606
 28 O     2.41226   -0.02531   -0.78606
 29 O    -0.00000    0.00161   -0.20291
 30 O    -0.00000    0.00195    0.19316
 31 Sn   -0.00000    0.02234    0.95326
 32 Sn    0.00000   -0.02338    0.61423
 33 O    -0.95674    0.03160   -0.07773
 34 O     0.95674    0.03160   -0.07773
 35 O    -0.00000    0.01039   -0.53594
 36 O     0.00000   -0.00144    0.04209
 37 Sn    0.00000   -0.00508   -0.10255
 38 Sn   -0.00000    0.01092   -0.02927
 39 O     0.03407   -0.00471    0.01739
 40 O    -0.03407   -0.00471    0.01739
 41 O    -0.00000    0.00559    0.12684
 42 O    -0.00000    0.01910   -0.03771
 43 Sn   -0.00000    0.05175    0.10055
 44 Sn    0.00000   -0.09608   -1.08012
 45 O    -0.20437    0.36390   -0.00619
 46 O     0.20437    0.36390   -0.00619
 47 O    -0.00000    0.02716   -0.14080
 48 O     0.00000   -0.00171    1.35022
 49 Sn   -0.00000    0.00446   -2.20907
 50 Sn    0.00000   -0.01337    1.62179
 51 O    -2.41206    0.02555   -0.78568
 52 O     2.41206    0.02555   -0.78568
 53 O    -0.00000    0.01428   -0.13572
 54 O    -0.00000    0.01221    0.16604
 55 Sn    0.00000   -0.02222    0.95533
 56 Sn    0.00000   -0.10374    0.40658
 57 O    -0.96506   -0.03286   -0.06428
 58 O     0.96506   -0.03286   -0.06428
 59 O    -0.00000    0.01018   -0.54924
 60 O     0.00000   -0.00078    0.05254
 61 Sn   -0.00000    0.00203   -0.12374
 62 Sn    0.00000   -0.01085   -0.05699
 63 O     0.02380    0.00407    0.02524
 64 O    -0.02380    0.00407    0.02524
 65 O     0.00000   -0.02580    0.17224
 66 O     0.00000   -0.04759    0.00942
 67 Sn    0.00000   -0.09379    0.16380
 68 Sn   -0.00000    0.29881   -0.19017
 69 O    -0.43366   -0.49571    0.35347
 70 O     0.43366   -0.49571    0.35347
 71 O     0.00000   -0.07350   -0.12569
 72 N    -0.00000    0.65258    0.02424
 73 N    -0.00000    0.00220    0.42892
 74 O    -0.00000    0.07446   -0.42351
 75 O     0.00000   -0.67052    0.32739

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                
       Sn   On    O               
        O Sn  O    Sn   O         
            O   OSn               
        Sn  O     O   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    3.373905   24.866402    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.040391   26.203928    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.822374   27.134236    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.681297   24.625511    ( 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  21:48:29  -2.96   +inf  -457.921569    4      1      
iter:   2  21:50:25  -3.30  -2.95  -458.060473    4      1      
iter:   3  21:52:20  -3.90  -2.78  -457.943496    5      1      
iter:   4  21:54:14  -4.22  -3.32  -457.935192    3      1      
iter:   5  21:56:09  -4.18  -3.49  -457.922437    3      1      
iter:   6  21:58:04  -4.28  -3.55  -457.925338    3      1      
iter:   7  21:59:58  -4.88  -3.98  -457.924050    3      1      
iter:   8  22:01:54  -5.15  -3.94  -457.924202    2      1      
iter:   9  22:03:49  -5.39  -3.95  -457.925476    3      1      
iter:  10  22:05:43  -5.52  -4.27  -457.926008    2      1      
iter:  11  22:07:38  -5.67  -4.34  -457.926380    3      1      
iter:  12  22:09:32  -5.99  -4.41  -457.925352    2      1      
iter:  13  22:11:26  -6.18  -4.70  -457.926001    2      1      
iter:  14  22:13:21  -6.83  -4.79  -457.925773    2      1      
iter:  15  22:15:15  -7.02  -4.94  -457.925694    2      1      
iter:  16  22:17:07  -7.73  -5.00  -457.925774    2      1      

Converged after 16 iterations.

Dipole moment: (-61.843488, -42.518501, -0.414061) |e|*Ang

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

Kinetic:       +809.091340
Potential:     -764.345897
External:        +0.000000
XC:            -522.301570
Entropy (-ST):   -0.514070
Local:          +19.887387
--------------------------
Free energy:   -458.182809
Extrapolated:  -457.925774

Fermi level: -6.85440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04886    0.19441
  0   322     -6.92020    0.14640
  0   323     -6.86917    0.11930
  0   324     -6.73583    0.05201

  1   321     -7.05479    0.39164
  1   322     -6.92097    0.29357
  1   323     -6.87019    0.23972
  1   324     -6.39407    0.00441



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.35033
  1 Sn   -0.00000    0.00147   -2.25560
  2 Sn   -0.00000    0.01379    1.62198
  3 O    -2.38985   -0.00033   -0.76573
  4 O     2.38985   -0.00033   -0.76573
  5 O     0.00000   -0.01522   -0.13846
  6 O     0.00000   -0.01480    0.16759
  7 Sn    0.00000   -0.00187    0.91904
  8 Sn   -0.00000    0.13679    0.45451
  9 O    -0.91946    0.01496   -0.02128
 10 O     0.91946    0.01496   -0.02128
 11 O    -0.00000    0.01793   -0.53558
 12 O    -0.00000    0.00240    0.05867
 13 Sn   -0.00000    0.01930   -0.09538
 14 Sn   -0.00000    0.00886   -0.01717
 15 O     0.02509   -0.00116    0.01383
 16 O    -0.02509   -0.00116    0.01383
 17 O    -0.00000    0.01449    0.11209
 18 O    -0.00000    0.02036   -0.00851
 19 Sn   -0.00000    0.04096    0.21630
 20 Sn   -0.00000    0.01653   -0.35445
 21 O    -0.12155    0.04693    0.10265
 22 O     0.12155    0.04693    0.10265
 23 O    -0.00000    0.04841   -0.09667
 24 O    -0.00000    0.00004    1.30728
 25 Sn    0.00000   -0.00592   -2.20884
 26 Sn    0.00000   -0.00058    1.59700
 27 O    -2.41205   -0.02531   -0.78574
 28 O     2.41205   -0.02531   -0.78574
 29 O    -0.00000    0.00161   -0.20191
 30 O    -0.00000    0.00194    0.19454
 31 Sn   -0.00000    0.02236    0.95147
 32 Sn    0.00000   -0.02333    0.61178
 33 O    -0.95686    0.03160   -0.07703
 34 O     0.95686    0.03160   -0.07703
 35 O    -0.00000    0.01034   -0.53448
 36 O     0.00000   -0.00148    0.04423
 37 Sn    0.00000   -0.00505   -0.10724
 38 Sn   -0.00000    0.01126   -0.03096
 39 O     0.03494   -0.00476    0.01836
 40 O    -0.03494   -0.00476    0.01836
 41 O    -0.00000    0.00440    0.13200
 42 O    -0.00000    0.01764   -0.03810
 43 Sn   -0.00000    0.05427    0.10711
 44 Sn    0.00000   -0.08268   -1.09480
 45 O    -0.21692    0.37673    0.00591
 46 O     0.21692    0.37673    0.00591
 47 O    -0.00000    0.02598   -0.14404
 48 O     0.00000   -0.00172    1.35126
 49 Sn   -0.00000    0.00446   -2.21063
 50 Sn    0.00000   -0.01337    1.62028
 51 O    -2.41185    0.02555   -0.78537
 52 O     2.41185    0.02555   -0.78537
 53 O    -0.00000    0.01428   -0.13472
 54 O    -0.00000    0.01221    0.16741
 55 Sn    0.00000   -0.02221    0.95359
 56 Sn    0.00000   -0.10374    0.40439
 57 O    -0.96513   -0.03290   -0.06361
 58 O     0.96513   -0.03290   -0.06361
 59 O    -0.00000    0.01018   -0.54778
 60 O     0.00000   -0.00077    0.05419
 61 Sn   -0.00000    0.00287   -0.12727
 62 Sn    0.00000   -0.01086   -0.05851
 63 O     0.02461    0.00383    0.02596
 64 O    -0.02461    0.00383    0.02596
 65 O     0.00000   -0.02648    0.17461
 66 O     0.00000   -0.04839    0.00841
 67 Sn    0.00000   -0.09520    0.16979
 68 Sn   -0.00000    0.30448   -0.19182
 69 O    -0.43870   -0.50340    0.35773
 70 O     0.43870   -0.50340    0.35773
 71 O     0.00000   -0.07509   -0.12904
 72 N    -0.00000    0.75998   -0.01787
 73 N     0.00000   -0.04036    0.53147
 74 O    -0.00000    0.04550   -0.45497
 75 O     0.00000   -0.73791    0.38578

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                
       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    3.373488   24.874617    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.021309   26.218260    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.808956   27.140185    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.680372   24.641635    ( 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  22:21:41  -2.62   +inf  -457.940198    4      1      
iter:   2  22:23:41  -3.09  -2.89  -458.100231    4      1      
iter:   3  22:25:41  -3.67  -2.73  -457.962809    5      1      
iter:   4  22:27:39  -3.97  -3.21  -457.951104    3      1      
iter:   5  22:29:38  -3.97  -3.39  -457.935249    4      1      
iter:   6  22:31:37  -4.15  -3.49  -457.937758    3      1      
iter:   7  22:33:36  -4.71  -3.85  -457.936166    2      1      
iter:   8  22:35:36  -4.90  -3.84  -457.936014    2      1      
iter:   9  22:37:34  -5.10  -3.85  -457.938125    3      1      
iter:  10  22:39:34  -5.32  -4.20  -457.938404    2      1      
iter:  11  22:41:33  -5.46  -4.27  -457.938926    3      1      
iter:  12  22:43:32  -5.86  -4.33  -457.937904    2      1      
iter:  13  22:45:30  -6.07  -4.68  -457.938232    2      1      
iter:  14  22:47:28  -6.68  -4.73  -457.938083    2      1      
iter:  15  22:49:27  -7.01  -4.80  -457.937937    2      1      
iter:  16  22:51:13  -7.08  -4.91  -457.938124    1      1      
iter:  17  22:52:52  -7.41  -5.05  -457.938020    2      1      

Converged after 17 iterations.

Dipole moment: (-61.844869, -42.516103, -0.405773) |e|*Ang

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

Kinetic:       +808.814242
Potential:     -764.209299
External:        +0.000000
XC:            -522.174577
Entropy (-ST):   -0.509847
Local:          +19.886537
--------------------------
Free energy:   -458.192944
Extrapolated:  -457.938020

Fermi level: -6.84729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04576    0.19537
  0   322     -6.92092    0.15026
  0   323     -6.85371    0.11468
  0   324     -6.73001    0.05252

  1   321     -7.05155    0.39342
  1   322     -6.92188    0.30146
  1   323     -6.85463    0.23038
  1   324     -6.38787    0.00445



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.34977
  1 Sn   -0.00000    0.00147   -2.25679
  2 Sn   -0.00000    0.01379    1.62053
  3 O    -2.39044   -0.00033   -0.76528
  4 O     2.39044   -0.00033   -0.76528
  5 O     0.00000   -0.01523   -0.13637
  6 O     0.00000   -0.01479    0.16956
  7 Sn    0.00000   -0.00189    0.91654
  8 Sn   -0.00000    0.13671    0.45060
  9 O    -0.91950    0.01500   -0.02030
 10 O     0.91950    0.01500   -0.02030
 11 O    -0.00000    0.01799   -0.53342
 12 O    -0.00000    0.00240    0.06189
 13 Sn   -0.00000    0.01848   -0.10038
 14 Sn   -0.00000    0.00857   -0.02090
 15 O     0.02601   -0.00090    0.01488
 16 O    -0.02601   -0.00090    0.01488
 17 O    -0.00000    0.01710    0.11872
 18 O    -0.00000    0.02420   -0.00829
 19 Sn   -0.00000    0.04032    0.22537
 20 Sn    0.00000   -0.00445   -0.36245
 21 O    -0.12406    0.04792    0.10237
 22 O     0.12406    0.04792    0.10237
 23 O    -0.00000    0.05233   -0.10013
 24 O    -0.00000    0.00004    1.30671
 25 Sn    0.00000   -0.00592   -2.21002
 26 Sn    0.00000   -0.00057    1.59555
 27 O    -2.41264   -0.02531   -0.78529
 28 O     2.41264   -0.02531   -0.78529
 29 O    -0.00000    0.00160   -0.19981
 30 O    -0.00000    0.00193    0.19650
 31 Sn   -0.00000    0.02233    0.94894
 32 Sn    0.00000   -0.02328    0.60787
 33 O    -0.95694    0.03160   -0.07601
 34 O     0.95694    0.03160   -0.07601
 35 O    -0.00000    0.01028   -0.53228
 36 O     0.00000   -0.00152    0.04767
 37 Sn    0.00000   -0.00486   -0.11436
 38 Sn   -0.00000    0.01160   -0.03432
 39 O     0.03612   -0.00486    0.01970
 40 O    -0.03612   -0.00486    0.01970
 41 O    -0.00000    0.00326    0.13950
 42 O    -0.00000    0.01617   -0.03933
 43 Sn   -0.00000    0.05362    0.11497
 44 Sn    0.00000   -0.08245   -1.08525
 45 O    -0.23443    0.39069    0.02432
 46 O     0.23443    0.39069    0.02432
 47 O    -0.00000    0.02482   -0.14588
 48 O     0.00000   -0.00173    1.35069
 49 Sn   -0.00000    0.00446   -2.21181
 50 Sn    0.00000   -0.01337    1.61884
 51 O    -2.41244    0.02554   -0.78492
 52 O     2.41244    0.02554   -0.78492
 53 O    -0.00000    0.01429   -0.13263
 54 O    -0.00000    0.01220    0.16937
 55 Sn    0.00000   -0.02216    0.95110
 56 Sn    0.00000   -0.10371    0.40069
 57 O    -0.96519   -0.03295   -0.06262
 58 O     0.96519   -0.03295   -0.06262
 59 O    -0.00000    0.01019   -0.54565
 60 O     0.00000   -0.00071    0.05696
 61 Sn   -0.00000    0.00357   -0.13337
 62 Sn    0.00000   -0.01089   -0.06147
 63 O     0.02575    0.00365    0.02704
 64 O    -0.02575    0.00365    0.02704
 65 O     0.00000   -0.02795    0.17908
 66 O     0.00000   -0.05054    0.00748
 67 Sn    0.00000   -0.09353    0.17552
 68 Sn   -0.00000    0.31671   -0.19605
 69 O    -0.44532   -0.51228    0.36331
 70 O     0.44532   -0.51228    0.36331
 71 O     0.00000   -0.07681   -0.13270
 72 N    -0.00000    0.92997   -0.22309
 73 N     0.00000   -0.04924    0.59430
 74 O    -0.00000    0.14981   -0.37994
 75 O     0.00000   -0.90175    0.33829

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                
       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    3.370463   24.885648    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.000471   26.237907    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.792799   27.148944    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.676827   24.659830    ( 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  22:59:17  -2.47   +inf  -457.948340    4      1      
iter:   2  23:01:16  -3.15  -3.11  -458.019810    4      1      
iter:   3  23:03:15  -3.64  -2.98  -457.962272    4      1      
iter:   4  23:05:14  -3.92  -3.40  -457.956176    3      1      
iter:   5  23:07:15  -3.89  -3.57  -457.947485    3      1      
iter:   6  23:09:14  -4.30  -3.54  -457.952822    3      1      
iter:   7  23:11:13  -4.50  -3.78  -457.949159    3      1      
iter:   8  23:13:12  -4.83  -3.85  -457.950616    3      1      
iter:   9  23:15:12  -5.15  -4.02  -457.951183    3      1      
iter:  10  23:17:11  -5.16  -4.24  -457.952142    3      1      
iter:  11  23:19:10  -5.79  -4.32  -457.951561    2      1      
iter:  12  23:21:10  -5.95  -4.49  -457.951289    2      1      
iter:  13  23:23:09  -6.32  -4.67  -457.951051    2      1      
iter:  14  23:25:09  -6.76  -4.75  -457.951357    2      1      
iter:  15  23:27:07  -6.73  -4.87  -457.951207    2      1      
iter:  16  23:29:06  -7.03  -5.07  -457.951230    2      1      
iter:  17  23:30:46  -7.35  -5.11  -457.951082    2      1      
iter:  18  23:32:25  -7.69  -5.24  -457.951148    2      1      

Converged after 18 iterations.

Dipole moment: (-61.846467, -42.515916, -0.387419) |e|*Ang

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

Kinetic:       +808.653077
Potential:     -764.175480
External:        +0.000000
XC:            -522.061410
Entropy (-ST):   -0.503673
Local:          +19.884502
--------------------------
Free energy:   -458.202984
Extrapolated:  -457.951148

Fermi level: -6.83125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.03473    0.19653
  0   322     -6.91275    0.15404
  0   323     -6.82865    0.10967
  0   324     -6.71623    0.05343

  1   321     -7.04025    0.39552
  1   322     -6.91389    0.30915
  1   323     -6.82949    0.22026
  1   324     -6.37363    0.00453



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.35049
  1 Sn   -0.00000    0.00147   -2.25883
  2 Sn   -0.00000    0.01379    1.61867
  3 O    -2.39009   -0.00033   -0.76466
  4 O     2.39009   -0.00033   -0.76466
  5 O     0.00000   -0.01521   -0.13460
  6 O     0.00000   -0.01478    0.17189
  7 Sn    0.00000   -0.00192    0.91335
  8 Sn   -0.00000    0.13663    0.44603
  9 O    -0.91961    0.01504   -0.01923
 10 O     0.91961    0.01504   -0.01923
 11 O    -0.00000    0.01805   -0.53081
 12 O    -0.00000    0.00245    0.06549
 13 Sn   -0.00000    0.01770   -0.10623
 14 Sn   -0.00000    0.00822   -0.02522
 15 O     0.02706   -0.00065    0.01613
 16 O    -0.02706   -0.00065    0.01613
 17 O    -0.00000    0.01998    0.12588
 18 O    -0.00000    0.02815   -0.00846
 19 Sn   -0.00000    0.03937    0.23521
 20 Sn    0.00000   -0.02786   -0.37282
 21 O    -0.12662    0.04869    0.10192
 22 O     0.12662    0.04869    0.10192
 23 O    -0.00000    0.05701   -0.10418
 24 O    -0.00000    0.00004    1.30744
 25 Sn    0.00000   -0.00591   -2.21207
 26 Sn    0.00000   -0.00057    1.59370
 27 O    -2.41230   -0.02530   -0.78467
 28 O     2.41230   -0.02530   -0.78467
 29 O    -0.00000    0.00159   -0.19804
 30 O    -0.00000    0.00192    0.19884
 31 Sn   -0.00000    0.02233    0.94570
 32 Sn    0.00000   -0.02323    0.60326
 33 O    -0.95711    0.03161   -0.07492
 34 O     0.95711    0.03161   -0.07492
 35 O    -0.00000    0.01023   -0.52967
 36 O     0.00000   -0.00157    0.05138
 37 Sn    0.00000   -0.00491   -0.12216
 38 Sn   -0.00000    0.01197   -0.03795
 39 O     0.03744   -0.00485    0.02137
 40 O    -0.03744   -0.00485    0.02137
 41 O    -0.00000    0.00205    0.14909
 42 O    -0.00000    0.01462   -0.03980
 43 Sn   -0.00000    0.05507    0.12447
 44 Sn    0.00000   -0.08235   -1.07833
 45 O    -0.25467    0.40692    0.04518
 46 O     0.25467    0.40692    0.04518
 47 O    -0.00000    0.02398   -0.14908
 48 O     0.00000   -0.00172    1.35141
 49 Sn   -0.00000    0.00446   -2.21385
 50 Sn    0.00000   -0.01337    1.61698
 51 O    -2.41210    0.02554   -0.78430
 52 O     2.41210    0.02554   -0.78430
 53 O    -0.00000    0.01429   -0.13087
 54 O    -0.00000    0.01220    0.17168
 55 Sn    0.00000   -0.02214    0.94791
 56 Sn    0.00000   -0.10370    0.39632
 57 O    -0.96532   -0.03299   -0.06155
 58 O     0.96532   -0.03299   -0.06155
 59 O    -0.00000    0.01019   -0.54306
 60 O     0.00000   -0.00070    0.06010
 61 Sn   -0.00000    0.00448   -0.14004
 62 Sn    0.00000   -0.01089   -0.06497
 63 O     0.02702    0.00337    0.02847
 64 O    -0.02702    0.00337    0.02847
 65 O     0.00000   -0.02977    0.18420
 66 O     0.00000   -0.05287    0.00638
 67 Sn    0.00000   -0.09370    0.18359
 68 Sn   -0.00000    0.33032   -0.20101
 69 O    -0.45418   -0.52468    0.37124
 70 O     0.45418   -0.52468    0.37124
 71 O     0.00000   -0.07955   -0.13738
 72 N    -0.00000    1.06541   -0.38929
 73 N     0.00000   -0.17607    0.45678
 74 O    -0.00000    0.13513   -0.19410
 75 O     0.00000   -1.16276    0.31999

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                
       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    3.361414   24.901279    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.983122   26.258694    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.775245   27.160818    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.666163   24.679540    ( 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  23:38:56  -2.42   +inf  -458.002405    3      1      
iter:   2  23:40:54  -3.19  -3.14  -457.956480    4      1      
iter:   3  23:42:53  -3.72  -3.01  -457.975811    4      1      
iter:   4  23:44:53  -4.16  -3.47  -457.967761    3      1      
iter:   5  23:46:52  -4.17  -3.71  -457.962860    3      1      
iter:   6  23:48:51  -4.42  -3.74  -457.966341    3      1      
iter:   7  23:50:49  -4.79  -3.85  -457.964348    3      1      
iter:   8  23:52:48  -5.20  -4.15  -457.964253    3      1      
iter:   9  23:54:48  -5.08  -4.25  -457.965282    3      1      
iter:  10  23:56:47  -5.36  -4.36  -457.964347    2      1      
iter:  11  23:58:45  -5.74  -4.55  -457.964625    2      1      
iter:  12  00:00:44  -6.20  -4.67  -457.964714    2      1      
iter:  13  00:02:41  -6.46  -4.69  -457.964430    2      1      
iter:  14  00:04:40  -6.60  -4.77  -457.964570    2      1      
iter:  15  00:06:39  -6.96  -4.90  -457.964499    2      1      
iter:  16  00:08:38  -7.39  -4.96  -457.964545    2      1      
iter:  17  00:10:17  -7.72  -5.17  -457.964591    2      1      

Converged after 17 iterations.

Dipole moment: (-61.847829, -42.517916, -0.362834) |e|*Ang

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

Kinetic:       +808.808052
Potential:     -764.351993
External:        +0.000000
XC:            -522.056509
Entropy (-ST):   -0.498331
Local:          +19.885024
--------------------------
Free energy:   -458.213757
Extrapolated:  -457.964591

Fermi level: -6.81017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01821    0.19755
  0   322     -6.89575    0.15595
  0   323     -6.80177    0.10645
  0   324     -6.69734    0.05433

  1   321     -7.02343    0.39735
  1   322     -6.89698    0.31305
  1   323     -6.80257    0.21378
  1   324     -6.35433    0.00461



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35134
  1 Sn   -0.00000    0.00146   -2.26144
  2 Sn   -0.00000    0.01379    1.61649
  3 O    -2.38982   -0.00033   -0.76384
  4 O     2.38982   -0.00033   -0.76384
  5 O     0.00000   -0.01521   -0.13258
  6 O     0.00000   -0.01477    0.17423
  7 Sn    0.00000   -0.00194    0.91053
  8 Sn   -0.00000    0.13660    0.44221
  9 O    -0.91968    0.01505   -0.01804
 10 O     0.91968    0.01505   -0.01804
 11 O    -0.00000    0.01808   -0.52837
 12 O    -0.00000    0.00246    0.06865
 13 Sn   -0.00000    0.01752   -0.11129
 14 Sn   -0.00000    0.00807   -0.02897
 15 O     0.02796   -0.00055    0.01740
 16 O    -0.02796   -0.00055    0.01740
 17 O    -0.00000    0.02206    0.13166
 18 O    -0.00000    0.03138   -0.00857
 19 Sn   -0.00000    0.03866    0.24397
 20 Sn    0.00000   -0.04698   -0.37918
 21 O    -0.12850    0.04851    0.10141
 22 O     0.12850    0.04851    0.10141
 23 O    -0.00000    0.06091   -0.10753
 24 O    -0.00000    0.00004    1.30830
 25 Sn    0.00000   -0.00591   -2.21468
 26 Sn    0.00000   -0.00057    1.59152
 27 O    -2.41203   -0.02531   -0.78385
 28 O     2.41203   -0.02531   -0.78385
 29 O    -0.00000    0.00159   -0.19600
 30 O    -0.00000    0.00192    0.20118
 31 Sn   -0.00000    0.02235    0.94287
 32 Sn    0.00000   -0.02321    0.59940
 33 O    -0.95721    0.03160   -0.07372
 34 O     0.95721    0.03160   -0.07372
 35 O    -0.00000    0.01021   -0.52725
 36 O     0.00000   -0.00159    0.05461
 37 Sn    0.00000   -0.00481   -0.12869
 38 Sn   -0.00000    0.01213   -0.04096
 39 O     0.03850   -0.00488    0.02290
 40 O    -0.03850   -0.00488    0.02290
 41 O    -0.00000    0.00163    0.15747
 42 O    -0.00000    0.01392   -0.04007
 43 Sn   -0.00000    0.05701    0.13390
 44 Sn    0.00000   -0.09422   -1.04736
 45 O    -0.27274    0.42106    0.06477
 46 O     0.27274    0.42106    0.06477
 47 O    -0.00000    0.02366   -0.15128
 48 O     0.00000   -0.00169    1.35226
 49 Sn   -0.00000    0.00446   -2.21645
 50 Sn    0.00000   -0.01337    1.61480
 51 O    -2.41183    0.02554   -0.78348
 52 O     2.41183    0.02554   -0.78348
 53 O    -0.00000    0.01428   -0.12885
 54 O    -0.00000    0.01220    0.17403
 55 Sn    0.00000   -0.02213    0.94511
 56 Sn    0.00000   -0.10369    0.39256
 57 O    -0.96540   -0.03300   -0.06036
 58 O     0.96540   -0.03300   -0.06036
 59 O    -0.00000    0.01020   -0.54064
 60 O     0.00000   -0.00066    0.06311
 61 Sn   -0.00000    0.00460   -0.14607
 62 Sn    0.00000   -0.01090   -0.06848
 63 O     0.02807    0.00330    0.02990
 64 O    -0.02807    0.00330    0.02990
 65 O     0.00000   -0.03163    0.18936
 66 O     0.00000   -0.05540    0.00570
 67 Sn    0.00000   -0.09484    0.19205
 68 Sn   -0.00000    0.34477   -0.20586
 69 O    -0.46357   -0.53781    0.38116
 70 O     0.46357   -0.53781    0.38116
 71 O     0.00000   -0.08240   -0.14181
 72 N    -0.00000    1.22067   -0.55743
 73 N     0.00000   -0.42489    0.34057
 74 O    -0.00000    0.44510    0.12162
 75 O     0.00000   -1.33019    0.31689

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                
       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    3.350829   24.915499    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.970878   26.279544    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.766460   27.174370    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.654160   24.693231    ( 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  00:14:26  -2.55   +inf  -457.974322    3      1      
iter:   2  00:16:25  -3.37  -3.32  -458.004826    4      1      
iter:   3  00:18:24  -3.88  -3.24  -457.975684    4      1      
iter:   4  00:20:24  -4.12  -3.73  -457.973785    3      1      
iter:   5  00:22:23  -4.56  -3.80  -457.975395    3      1      
iter:   6  00:24:23  -4.68  -3.93  -457.973987    3      1      
iter:   7  00:26:21  -4.70  -4.14  -457.973850    3      1      
iter:   8  00:28:20  -5.27  -4.22  -457.974097    3      1      
iter:   9  00:30:20  -5.53  -4.42  -457.974615    2      1      
iter:  10  00:32:19  -5.91  -4.52  -457.973911    2      1      
iter:  11  00:34:19  -6.19  -4.57  -457.974482    2      1      
iter:  12  00:36:18  -6.68  -4.72  -457.974175    2      1      
iter:  13  00:38:18  -6.69  -4.79  -457.974304    2      1      
iter:  14  00:40:16  -6.67  -4.97  -457.974245    2      1      
iter:  15  00:42:15  -7.21  -5.01  -457.974370    1      1      
iter:  16  00:44:14  -7.45  -5.14  -457.974419    2      1      

Converged after 16 iterations.

Dipole moment: (-61.848802, -42.518212, -0.347543) |e|*Ang

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

Kinetic:       +808.660631
Potential:     -764.287986
External:        +0.000000
XC:            -521.983361
Entropy (-ST):   -0.494067
Local:          +19.883329
--------------------------
Free energy:   -458.221453
Extrapolated:  -457.974419

Fermi level: -6.79705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.00851    0.19829
  0   322     -6.88585    0.15744
  0   323     -6.78420    0.10398
  0   324     -6.68554    0.05487

  1   321     -7.01353    0.39869
  1   322     -6.88714    0.31606
  1   323     -6.78497    0.20882
  1   324     -6.34216    0.00465



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35226
  1 Sn   -0.00000    0.00147   -2.26258
  2 Sn   -0.00000    0.01379    1.61540
  3 O    -2.39008   -0.00033   -0.76372
  4 O     2.39008   -0.00033   -0.76372
  5 O     0.00000   -0.01520   -0.13146
  6 O     0.00000   -0.01477    0.17573
  7 Sn    0.00000   -0.00195    0.90844
  8 Sn   -0.00000    0.13658    0.43915
  9 O    -0.91978    0.01505   -0.01729
 10 O     0.91978    0.01505   -0.01729
 11 O    -0.00000    0.01810   -0.52660
 12 O    -0.00000    0.00246    0.07098
 13 Sn   -0.00000    0.01759   -0.11527
 14 Sn   -0.00000    0.00795   -0.03184
 15 O     0.02863   -0.00056    0.01817
 16 O    -0.02863   -0.00056    0.01817
 17 O    -0.00000    0.02345    0.13550
 18 O    -0.00000    0.03350   -0.00888
 19 Sn   -0.00000    0.03844    0.25021
 20 Sn    0.00000   -0.06112   -0.38360
 21 O    -0.13028    0.04812    0.10080
 22 O     0.13028    0.04812    0.10080
 23 O    -0.00000    0.06341   -0.11053
 24 O    -0.00000    0.00004    1.30921
 25 Sn    0.00000   -0.00591   -2.21582
 26 Sn    0.00000   -0.00057    1.59042
 27 O    -2.41229   -0.02531   -0.78373
 28 O     2.41229   -0.02531   -0.78373
 29 O    -0.00000    0.00159   -0.19488
 30 O    -0.00000    0.00192    0.20269
 31 Sn   -0.00000    0.02235    0.94076
 32 Sn    0.00000   -0.02321    0.59630
 33 O    -0.95732    0.03161   -0.07297
 34 O     0.95732    0.03161   -0.07297
 35 O    -0.00000    0.01022   -0.52547
 36 O     0.00000   -0.00157    0.05717
 37 Sn    0.00000   -0.00491   -0.13368
 38 Sn   -0.00000    0.01215   -0.04352
 39 O     0.03931   -0.00482    0.02383
 40 O    -0.03931   -0.00482    0.02383
 41 O    -0.00000    0.00152    0.16376
 42 O    -0.00000    0.01364   -0.04015
 43 Sn   -0.00000    0.05804    0.14029
 44 Sn    0.00000   -0.10819   -1.03410
 45 O    -0.28658    0.42975    0.07975
 46 O     0.28658    0.42975    0.07975
 47 O    -0.00000    0.02392   -0.15364
 48 O     0.00000   -0.00167    1.35318
 49 Sn   -0.00000    0.00446   -2.21760
 50 Sn    0.00000   -0.01337    1.61371
 51 O    -2.41209    0.02555   -0.78336
 52 O     2.41209    0.02555   -0.78336
 53 O    -0.00000    0.01427   -0.12774
 54 O    -0.00000    0.01220    0.17553
 55 Sn    0.00000   -0.02214    0.94300
 56 Sn    0.00000   -0.10367    0.38950
 57 O    -0.96552   -0.03301   -0.05961
 58 O     0.96552   -0.03301   -0.05961
 59 O    -0.00000    0.01019   -0.53887
 60 O     0.00000   -0.00065    0.06546
 61 Sn   -0.00000    0.00461   -0.15098
 62 Sn    0.00000   -0.01082   -0.07141
 63 O     0.02888    0.00325    0.03080
 64 O    -0.02888    0.00325    0.03080
 65 O     0.00000   -0.03318    0.19330
 66 O     0.00000   -0.05741    0.00518
 67 Sn    0.00000   -0.09573    0.19803
 68 Sn   -0.00000    0.35633   -0.20929
 69 O    -0.47176   -0.54837    0.38937
 70 O     0.47176   -0.54837    0.38937
 71 O     0.00000   -0.08466   -0.14574
 72 N    -0.00000    1.33498   -0.68065
 73 N     0.00000   -0.51704    0.27568
 74 O    -0.00000    0.51721    0.20964
 75 O     0.00000   -1.38890    0.27111

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                
       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    3.338978   24.926714    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.964911   26.296483    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.761704   27.188595    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.640879   24.699071    ( 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  00:49:58  -2.70   +inf  -457.975328    2      1      
iter:   2  00:51:58  -3.51  -3.30  -458.017213    4      1      
iter:   3  00:53:57  -4.03  -3.16  -457.979512    4      1      
iter:   4  00:55:58  -4.23  -3.87  -457.978587    3      1      
iter:   5  00:57:57  -4.90  -3.97  -457.980718    3      1      
iter:   6  00:59:56  -5.01  -3.93  -457.979565    2      1      
iter:   7  01:01:55  -4.97  -4.06  -457.978344    2      1      
iter:   8  01:03:55  -5.36  -4.34  -457.978391    2      1      
iter:   9  01:05:54  -5.69  -4.50  -457.978769    2      1      
iter:  10  01:07:52  -5.93  -4.61  -457.978387    2      1      
iter:  11  01:09:51  -6.18  -4.70  -457.978749    2      1      
iter:  12  01:11:50  -6.83  -4.82  -457.978551    2      1      
iter:  13  01:13:49  -6.96  -4.89  -457.978713    2      1      
iter:  14  01:15:48  -6.98  -4.96  -457.978570    2      1      
iter:  15  01:17:46  -7.36  -5.12  -457.978622    2      1      
iter:  16  01:19:31  -7.37  -5.35  -457.978617    2      1      
iter:  17  01:21:10  -8.13  -5.50  -457.978610    2      1      

Converged after 17 iterations.

Dipole moment: (-61.849291, -42.518151, -0.337277) |e|*Ang

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

Kinetic:       +808.456612
Potential:     -764.154632
External:        +0.000000
XC:            -521.915524
Entropy (-ST):   -0.492468
Local:          +19.881169
--------------------------
Free energy:   -458.224844
Extrapolated:  -457.978610

Fermi level: -6.78849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.00166    0.19865
  0   322     -6.87785    0.15770
  0   323     -6.77425    0.10321
  0   324     -6.67766    0.05515

  1   321     -7.00655    0.39933
  1   322     -6.87912    0.31655
  1   323     -6.77504    0.20730
  1   324     -6.33415    0.00468



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35209
  1 Sn   -0.00000    0.00147   -2.26362
  2 Sn   -0.00000    0.01379    1.61448
  3 O    -2.38997   -0.00033   -0.76340
  4 O     2.38997   -0.00033   -0.76340
  5 O     0.00000   -0.01521   -0.13053
  6 O     0.00000   -0.01477    0.17672
  7 Sn    0.00000   -0.00194    0.90732
  8 Sn   -0.00000    0.13658    0.43779
  9 O    -0.91976    0.01502   -0.01682
 10 O     0.91976    0.01502   -0.01682
 11 O    -0.00000    0.01809   -0.52564
 12 O    -0.00000    0.00245    0.07197
 13 Sn   -0.00000    0.01807   -0.11707
 14 Sn   -0.00000    0.00796   -0.03300
 15 O     0.02894   -0.00072    0.01863
 16 O    -0.02894   -0.00072    0.01863
 17 O    -0.00000    0.02378    0.13660
 18 O    -0.00000    0.03407   -0.00922
 19 Sn   -0.00000    0.03863    0.25336
 20 Sn    0.00000   -0.06758   -0.38419
 21 O    -0.13084    0.04718    0.10045
 22 O     0.13084    0.04718    0.10045
 23 O    -0.00000    0.06437   -0.11161
 24 O    -0.00000    0.00004    1.30904
 25 Sn    0.00000   -0.00591   -2.21686
 26 Sn    0.00000   -0.00057    1.58951
 27 O    -2.41218   -0.02531   -0.78341
 28 O     2.41218   -0.02531   -0.78341
 29 O    -0.00000    0.00159   -0.19395
 30 O    -0.00000    0.00192    0.20368
 31 Sn   -0.00000    0.02236    0.93965
 32 Sn    0.00000   -0.02324    0.59486
 33 O    -0.95731    0.03163   -0.07251
 34 O     0.95731    0.03163   -0.07251
 35 O    -0.00000    0.01025   -0.52453
 36 O     0.00000   -0.00154    0.05835
 37 Sn    0.00000   -0.00523   -0.13567
 38 Sn   -0.00000    0.01198   -0.04470
 39 O     0.03966   -0.00471    0.02431
 40 O    -0.03966   -0.00471    0.02431
 41 O    -0.00000    0.00190    0.16682
 42 O    -0.00000    0.01408   -0.03994
 43 Sn   -0.00000    0.05856    0.14385
 44 Sn    0.00000   -0.12470   -1.02436
 45 O    -0.29281    0.43206    0.08692
 46 O     0.29281    0.43206    0.08692
 47 O    -0.00000    0.02479   -0.15449
 48 O     0.00000   -0.00169    1.35301
 49 Sn   -0.00000    0.00446   -2.21864
 50 Sn    0.00000   -0.01337    1.61278
 51 O    -2.41198    0.02554   -0.78304
 52 O     2.41198    0.02554   -0.78304
 53 O    -0.00000    0.01428   -0.12680
 54 O    -0.00000    0.01220    0.17652
 55 Sn    0.00000   -0.02215    0.94186
 56 Sn    0.00000   -0.10364    0.38805
 57 O    -0.96552   -0.03300   -0.05914
 58 O     0.96552   -0.03300   -0.05914
 59 O    -0.00000    0.01017   -0.53790
 60 O     0.00000   -0.00066    0.06670
 61 Sn   -0.00000    0.00443   -0.15344
 62 Sn    0.00000   -0.01068   -0.07312
 63 O     0.02926    0.00330    0.03139
 64 O    -0.02926    0.00330    0.03139
 65 O     0.00000   -0.03425    0.19555
 66 O     0.00000   -0.05875    0.00505
 67 Sn    0.00000   -0.09685    0.20175
 68 Sn   -0.00000    0.36423   -0.21082
 69 O    -0.47720   -0.55514    0.39554
 70 O     0.47720   -0.55514    0.39554
 71 O     0.00000   -0.08635   -0.14753
 72 N    -0.00000    1.41753   -0.71545
 73 N     0.00000   -0.53729    0.31080
 74 O    -0.00000    0.54515    0.17576
 75 O     0.00000   -1.41436    0.28893

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                
       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    3.330303   24.933660    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.955013   26.315165    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.751900   27.205926    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.629638   24.702888    ( 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  01:27:32  -2.61   +inf  -457.988928    3      1      
iter:   2  01:29:31  -3.25  -3.01  -458.089945    4      1      
iter:   3  01:31:30  -3.81  -2.88  -458.001239    4      1      
iter:   4  01:33:28  -4.00  -3.46  -457.987749    3      1      
iter:   5  01:35:27  -4.28  -3.59  -457.988224    3      1      
iter:   6  01:37:28  -4.76  -3.79  -457.991727    3      1      
iter:   7  01:39:27  -4.61  -3.78  -457.988143    3      1      
iter:   8  01:41:26  -4.83  -4.12  -457.987893    2      1      
iter:   9  01:43:25  -5.06  -4.21  -457.988999    3      1      
iter:  10  01:45:24  -5.52  -4.34  -457.988315    2      1      
iter:  11  01:47:24  -5.68  -4.49  -457.988521    2      1      
iter:  12  01:49:23  -6.14  -4.62  -457.988243    2      1      
iter:  13  01:51:22  -6.55  -4.75  -457.988151    2      1      
iter:  14  01:53:21  -6.68  -4.78  -457.988413    2      1      
iter:  15  01:55:18  -7.22  -4.97  -457.988231    2      1      
iter:  16  01:57:05  -7.75  -5.09  -457.988359    2      1      

Converged after 16 iterations.

Dipole moment: (-61.850042, -42.517908, -0.321477) |e|*Ang

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

Kinetic:       +808.118283
Potential:     -763.958893
External:        +0.000000
XC:            -521.784945
Entropy (-ST):   -0.488614
Local:          +19.881502
--------------------------
Free energy:   -458.232666
Extrapolated:  -457.988359

Fermi level: -6.77464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.99063    0.19924
  0   322     -6.86681    0.15898
  0   323     -6.75651    0.10107
  0   324     -6.66538    0.05581

  1   321     -6.99532    0.40038
  1   322     -6.86811    0.31913
  1   323     -6.75726    0.20297
  1   324     -6.32167    0.00474



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.35247
  1 Sn   -0.00000    0.00147   -2.26450
  2 Sn   -0.00000    0.01379    1.61395
  3 O    -2.38977   -0.00033   -0.76236
  4 O     2.38977   -0.00033   -0.76236
  5 O     0.00000   -0.01520   -0.12897
  6 O     0.00000   -0.01477    0.17818
  7 Sn    0.00000   -0.00194    0.90599
  8 Sn   -0.00000    0.13654    0.43573
  9 O    -0.91975    0.01501   -0.01608
 10 O     0.91975    0.01501   -0.01608
 11 O    -0.00000    0.01811   -0.52427
 12 O    -0.00000    0.00247    0.07364
 13 Sn   -0.00000    0.01815   -0.11992
 14 Sn   -0.00000    0.00781   -0.03488
 15 O     0.02948   -0.00077    0.01922
 16 O    -0.02948   -0.00077    0.01922
 17 O    -0.00000    0.02479    0.13932
 18 O    -0.00000    0.03544   -0.00973
 19 Sn   -0.00000    0.03877    0.25801
 20 Sn    0.00000   -0.07941   -0.39135
 21 O    -0.13233    0.04713    0.10017
 22 O     0.13233    0.04713    0.10017
 23 O    -0.00000    0.06668   -0.11312
 24 O    -0.00000    0.00004    1.30943
 25 Sn    0.00000   -0.00591   -2.21774
 26 Sn    0.00000   -0.00058    1.58899
 27 O    -2.41198   -0.02530   -0.78238
 28 O     2.41198   -0.02530   -0.78238
 29 O    -0.00000    0.00159   -0.19238
 30 O    -0.00000    0.00192    0.20515
 31 Sn   -0.00000    0.02235    0.93827
 32 Sn    0.00000   -0.02325    0.59270
 33 O    -0.95732    0.03166   -0.07177
 34 O     0.95732    0.03166   -0.07177
 35 O    -0.00000    0.01026   -0.52316
 36 O     0.00000   -0.00151    0.06036
 37 Sn    0.00000   -0.00557   -0.13932
 38 Sn   -0.00000    0.01191   -0.04661
 39 O     0.04030   -0.00460    0.02506
 40 O    -0.04030   -0.00460    0.02506
 41 O    -0.00000    0.00166    0.17099
 42 O    -0.00000    0.01389   -0.04045
 43 Sn   -0.00000    0.05836    0.14780
 44 Sn    0.00000   -0.13032   -1.05562
 45 O    -0.30212    0.43596    0.09717
 46 O     0.30212    0.43596    0.09717
 47 O    -0.00000    0.02471   -0.15497
 48 O     0.00000   -0.00170    1.35339
 49 Sn   -0.00000    0.00445   -2.21953
 50 Sn    0.00000   -0.01337    1.61226
 51 O    -2.41178    0.02554   -0.78200
 52 O     2.41178    0.02554   -0.78200
 53 O    -0.00000    0.01427   -0.12524
 54 O    -0.00000    0.01219    0.17798
 55 Sn    0.00000   -0.02215    0.94046
 56 Sn    0.00000   -0.10360    0.38601
 57 O    -0.96554   -0.03302   -0.05839
 58 O     0.96554   -0.03302   -0.05839
 59 O    -0.00000    0.01014   -0.53652
 60 O     0.00000   -0.00069    0.06846
 61 Sn   -0.00000    0.00468   -0.15729
 62 Sn    0.00000   -0.01048   -0.07526
 63 O     0.02991    0.00322    0.03209
 64 O    -0.02991    0.00322    0.03209
 65 O     0.00000   -0.03544    0.19842
 66 O     0.00000   -0.06027    0.00426
 67 Sn    0.00000   -0.09698    0.20566
 68 Sn   -0.00000    0.37306   -0.21426
 69 O    -0.48337   -0.56255    0.40221
 70 O     0.48337   -0.56255    0.40221
 71 O     0.00000   -0.08811   -0.14980
 72 N    -0.00000    1.57007   -0.68951
 73 N     0.00000   -0.61684    0.31323
 74 O    -0.00000    0.55529    0.07053
 75 O     0.00000   -1.49515    0.33519

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                
       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    3.322843   24.938173    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.945724   26.331212    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.738074   27.224796    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.619306   24.702363    ( 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  02:02:57  -2.60   +inf  -457.990677    3      1      
iter:   2  02:04:56  -3.27  -3.04  -458.086247    4      1      
iter:   3  02:06:55  -3.80  -2.90  -458.004995    4      1      
iter:   4  02:08:53  -4.01  -3.49  -457.993322    3      1      
iter:   5  02:10:53  -4.29  -3.66  -457.992720    3      1      
iter:   6  02:12:53  -4.67  -3.81  -457.996497    3      1      
iter:   7  02:14:52  -4.54  -3.76  -457.992643    3      1      
iter:   8  02:16:51  -4.90  -4.15  -457.992544    2      1      
iter:   9  02:18:50  -5.06  -4.25  -457.993502    3      1      
iter:  10  02:20:50  -5.54  -4.36  -457.992837    2      1      
iter:  11  02:22:48  -5.68  -4.52  -457.992981    2      1      
iter:  12  02:24:47  -6.15  -4.65  -457.992682    2      1      
iter:  13  02:26:46  -6.65  -4.74  -457.992772    2      1      
iter:  14  02:28:46  -6.62  -4.86  -457.992717    2      1      
iter:  15  02:30:40  -7.37  -5.05  -457.992826    2      1      
iter:  16  02:32:26  -7.37  -5.13  -457.992744    2      1      
iter:  17  02:34:05  -7.55  -5.26  -457.992809    2      1      

Converged after 17 iterations.

Dipole moment: (-61.850615, -42.518306, -0.303468) |e|*Ang

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

Kinetic:       +807.865385
Potential:     -763.825756
External:        +0.000000
XC:            -521.671101
Entropy (-ST):   -0.485774
Local:          +19.881550
--------------------------
Free energy:   -458.235696
Extrapolated:  -457.992809

Fermi level: -6.75962

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.97786    0.19970
  0   322     -6.85365    0.15981
  0   323     -6.73885    0.09961
  0   324     -6.65119    0.05616

  1   321     -6.98242    0.40121
  1   322     -6.85496    0.32080
  1   323     -6.73958    0.20002
  1   324     -6.30726    0.00477



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35258
  1 Sn   -0.00000    0.00147   -2.26567
  2 Sn   -0.00000    0.01379    1.61307
  3 O    -2.38980   -0.00033   -0.76251
  4 O     2.38980   -0.00033   -0.76251
  5 O     0.00000   -0.01520   -0.12829
  6 O     0.00000   -0.01477    0.17917
  7 Sn    0.00000   -0.00194    0.90448
  8 Sn   -0.00000    0.13653    0.43380
  9 O    -0.91980    0.01501   -0.01560
 10 O     0.91980    0.01501   -0.01560
 11 O    -0.00000    0.01813   -0.52309
 12 O    -0.00000    0.00250    0.07506
 13 Sn   -0.00000    0.01838   -0.12220
 14 Sn   -0.00000    0.00769   -0.03629
 15 O     0.02989   -0.00083    0.01975
 16 O    -0.02989   -0.00083    0.01975
 17 O    -0.00000    0.02537    0.14151
 18 O    -0.00000    0.03624   -0.00977
 19 Sn   -0.00000    0.03854    0.26104
 20 Sn    0.00000   -0.08836   -0.39766
 21 O    -0.13325    0.04673    0.10030
 22 O     0.13325    0.04673    0.10030
 23 O    -0.00000    0.06847   -0.11364
 24 O    -0.00000    0.00004    1.30954
 25 Sn    0.00000   -0.00591   -2.21892
 26 Sn    0.00000   -0.00058    1.58810
 27 O    -2.41201   -0.02530   -0.78252
 28 O     2.41201   -0.02530   -0.78252
 29 O    -0.00000    0.00160   -0.19170
 30 O    -0.00000    0.00193    0.20614
 31 Sn   -0.00000    0.02235    0.93676
 32 Sn    0.00000   -0.02325    0.59062
 33 O    -0.95739    0.03168   -0.07128
 34 O     0.95739    0.03168   -0.07128
 35 O    -0.00000    0.01027   -0.52197
 36 O     0.00000   -0.00149    0.06207
 37 Sn    0.00000   -0.00600   -0.14225
 38 Sn   -0.00000    0.01185   -0.04814
 39 O     0.04077   -0.00448    0.02567
 40 O    -0.04077   -0.00448    0.02567
 41 O    -0.00000    0.00162    0.17455
 42 O    -0.00000    0.01390   -0.04002
 43 Sn   -0.00000    0.05820    0.14963
 44 Sn    0.00000   -0.13349   -1.09739
 45 O    -0.30687    0.43767    0.10301
 46 O     0.30687    0.43767    0.10301
 47 O    -0.00000    0.02486   -0.15497
 48 O     0.00000   -0.00169    1.35350
 49 Sn   -0.00000    0.00445   -2.22070
 50 Sn    0.00000   -0.01337    1.61138
 51 O    -2.41181    0.02554   -0.78215
 52 O     2.41181    0.02554   -0.78215
 53 O    -0.00000    0.01427   -0.12456
 54 O    -0.00000    0.01218    0.17897
 55 Sn    0.00000   -0.02215    0.93896
 56 Sn    0.00000   -0.10358    0.38402
 57 O    -0.96561   -0.03303   -0.05790
 58 O     0.96561   -0.03303   -0.05790
 59 O    -0.00000    0.01012   -0.53534
 60 O     0.00000   -0.00072    0.06994
 61 Sn   -0.00000    0.00487   -0.16022
 62 Sn    0.00000   -0.01032   -0.07703
 63 O     0.03041    0.00316    0.03276
 64 O    -0.03041    0.00316    0.03276
 65 O     0.00000   -0.03639    0.20101
 66 O     0.00000   -0.06142    0.00419
 67 Sn    0.00000   -0.09697    0.20800
 68 Sn   -0.00000    0.38016   -0.21766
 69 O    -0.48778   -0.56781    0.40764
 70 O     0.48778   -0.56781    0.40764
 71 O     0.00000   -0.08973   -0.15118
 72 N    -0.00000    1.64034   -0.65139
 73 N     0.00000   -0.68918    0.35223
 74 O    -0.00000    0.48986   -0.07035
 75 O     0.00000   -1.54531    0.39436

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                
       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    3.320508   24.938328    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.929799   26.347258    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.711407   27.246230    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.612025   24.700452    ( 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  02:38:02  -2.35   +inf  -458.007601    3      1      
iter:   2  02:40:00  -3.17  -3.26  -458.042087    4      1      
iter:   3  02:41:58  -3.63  -3.18  -458.010106    4      1      
iter:   4  02:43:57  -3.82  -3.57  -458.003048    3      1      
iter:   5  02:45:55  -4.05  -3.62  -458.005521    3      1      
iter:   6  02:47:54  -4.20  -3.75  -458.003580    3      1      
iter:   7  02:49:53  -4.36  -3.92  -458.003143    3      1      
iter:   8  02:51:52  -4.81  -4.04  -458.002670    3      1      
iter:   9  02:53:52  -4.75  -4.23  -458.003388    3      1      
iter:  10  02:55:51  -5.30  -4.35  -458.002499    2      1      
iter:  11  02:57:50  -5.78  -4.42  -458.002930    2      1      
iter:  12  02:59:49  -6.10  -4.56  -458.002558    2      1      
iter:  13  03:01:48  -6.44  -4.62  -458.002797    2      1      
iter:  14  03:03:48  -6.51  -4.82  -458.002713    2      1      
iter:  15  03:05:46  -7.09  -4.95  -458.002907    2      1      
iter:  16  03:07:32  -7.19  -5.08  -458.002811    2      1      
iter:  17  03:09:11  -7.66  -5.23  -458.002731    2      1      

Converged after 17 iterations.

Dipole moment: (-61.851542, -42.520724, -0.271289) |e|*Ang

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

Kinetic:       +807.906902
Potential:     -763.959015
External:        +0.000000
XC:            -521.585365
Entropy (-ST):   -0.480425
Local:          +19.874959
--------------------------
Free energy:   -458.242944
Extrapolated:  -458.002731

Fermi level: -6.73264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.95453    0.20043
  0   322     -6.83109    0.16178
  0   323     -6.70659    0.09672
  0   324     -6.62578    0.05681

  1   321     -6.95886    0.40253
  1   322     -6.83247    0.32477
  1   323     -6.70724    0.19415
  1   324     -6.28152    0.00483



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.35247
  1 Sn   -0.00000    0.00147   -2.26731
  2 Sn   -0.00000    0.01379    1.61150
  3 O    -2.38971   -0.00033   -0.76229
  4 O     2.38971   -0.00033   -0.76229
  5 O     0.00000   -0.01520   -0.12701
  6 O     0.00000   -0.01476    0.18077
  7 Sn    0.00000   -0.00194    0.90240
  8 Sn   -0.00000    0.13648    0.43093
  9 O    -0.91986    0.01502   -0.01485
 10 O     0.91986    0.01502   -0.01485
 11 O    -0.00000    0.01818   -0.52137
 12 O    -0.00000    0.00255    0.07734
 13 Sn   -0.00000    0.01819   -0.12588
 14 Sn   -0.00000    0.00743   -0.03862
 15 O     0.03053   -0.00075    0.02057
 16 O    -0.03053   -0.00075    0.02057
 17 O    -0.00000    0.02665    0.14576
 18 O    -0.00000    0.03785   -0.00950
 19 Sn   -0.00000    0.03793    0.26546
 20 Sn    0.00000   -0.10220   -0.41017
 21 O    -0.13495    0.04716    0.10083
 22 O     0.13495    0.04716    0.10083
 23 O    -0.00000    0.07180   -0.11385
 24 O    -0.00000    0.00004    1.30944
 25 Sn    0.00000   -0.00591   -2.22056
 26 Sn    0.00000   -0.00058    1.58653
 27 O    -2.41192   -0.02530   -0.78230
 28 O     2.41192   -0.02530   -0.78230
 29 O    -0.00000    0.00159   -0.19042
 30 O    -0.00000    0.00192    0.20774
 31 Sn   -0.00000    0.02234    0.93465
 32 Sn    0.00000   -0.02323    0.58758
 33 O    -0.95749    0.03170   -0.07051
 34 O     0.95749    0.03170   -0.07051
 35 O    -0.00000    0.01025   -0.52024
 36 O     0.00000   -0.00149    0.06469
 37 Sn    0.00000   -0.00638   -0.14712
 38 Sn   -0.00000    0.01195   -0.05045
 39 O     0.04154   -0.00443    0.02670
 40 O    -0.04154   -0.00443    0.02670
 41 O    -0.00000    0.00092    0.17973
 42 O    -0.00000    0.01325   -0.03976
 43 Sn   -0.00000    0.05801    0.15197
 44 Sn    0.00000   -0.12264   -1.18200
 45 O    -0.31457    0.44213    0.11236
 46 O     0.31457    0.44213    0.11236
 47 O    -0.00000    0.02402   -0.15348
 48 O     0.00000   -0.00170    1.35339
 49 Sn   -0.00000    0.00445   -2.22234
 50 Sn    0.00000   -0.01337    1.60981
 51 O    -2.41172    0.02554   -0.78192
 52 O     2.41172    0.02554   -0.78192
 53 O    -0.00000    0.01427   -0.12328
 54 O    -0.00000    0.01218    0.18056
 55 Sn    0.00000   -0.02213    0.93688
 56 Sn    0.00000   -0.10355    0.38120
 57 O    -0.96570   -0.03307   -0.05714
 58 O     0.96570   -0.03307   -0.05714
 59 O    -0.00000    0.01010   -0.53362
 60 O     0.00000   -0.00074    0.07206
 61 Sn   -0.00000    0.00548   -0.16464
 62 Sn    0.00000   -0.01017   -0.07927
 63 O     0.03118    0.00300    0.03371
 64 O    -0.03118    0.00300    0.03371
 65 O     0.00000   -0.03738    0.20450
 66 O     0.00000   -0.06258    0.00397
 67 Sn    0.00000   -0.09634    0.21122
 68 Sn   -0.00000    0.38834   -0.22344
 69 O    -0.49265   -0.57345    0.41393
 70 O     0.49265   -0.57345    0.41393
 71 O     0.00000   -0.09163   -0.15247
 72 N    -0.00000    1.72918   -0.64734
 73 N     0.00000   -0.73130    0.35976
 74 O    -0.00000    0.58946   -0.14865
 75 O     0.00000   -1.60635    0.49523

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                
       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    3.323384   24.929142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.925071   26.351595    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.686485   27.262009    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.609788   24.684146    ( 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  03:13:08  -2.43   +inf  -458.042026    4      1      
iter:   2  03:15:07  -3.17  -3.07  -457.991285    4      1      
iter:   3  03:17:07  -3.63  -2.92  -458.005327    4      1      
iter:   4  03:19:06  -4.00  -3.44  -457.997266    3      1      
iter:   5  03:21:06  -3.95  -3.67  -457.991328    2      1      
iter:   6  03:23:05  -4.28  -3.62  -457.996555    3      1      
iter:   7  03:25:04  -4.56  -3.77  -457.994932    3      1      
iter:   8  03:27:04  -4.85  -3.92  -457.992749    3      1      
iter:   9  03:29:04  -4.70  -4.15  -457.994355    3      1      
iter:  10  03:31:03  -5.45  -4.31  -457.993596    3      1      
iter:  11  03:33:02  -5.69  -4.49  -457.993811    2      1      
iter:  12  03:35:02  -6.11  -4.58  -457.993637    2      1      
iter:  13  03:37:01  -6.46  -4.68  -457.993357    2      1      
iter:  14  03:39:00  -6.83  -4.77  -457.993610    2      1      
iter:  15  03:40:59  -7.05  -4.98  -457.993411    2      1      
iter:  16  03:42:58  -7.33  -4.98  -457.993440    2      1      
iter:  17  03:44:52  -7.76  -5.08  -457.993477    2      1      

Converged after 17 iterations.

Dipole moment: (-61.851656, -42.524488, -0.236893) |e|*Ang

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

Kinetic:       +808.423522
Potential:     -764.418288
External:        +0.000000
XC:            -521.633373
Entropy (-ST):   -0.478688
Local:          +19.874007
--------------------------
Free energy:   -458.232821
Extrapolated:  -457.993477

Fermi level: -6.70382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.92714    0.20071
  0   322     -6.80212    0.16172
  0   323     -6.67684    0.09621
  0   324     -6.59787    0.05720

  1   321     -6.93145    0.40307
  1   322     -6.80349    0.32463
  1   323     -6.67743    0.19308
  1   324     -6.25355    0.00487



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.35208
  1 Sn   -0.00000    0.00147   -2.26760
  2 Sn   -0.00000    0.01379    1.61161
  3 O    -2.38969   -0.00033   -0.76219
  4 O     2.38969   -0.00033   -0.76219
  5 O     0.00000   -0.01519   -0.12663
  6 O     0.00000   -0.01475    0.18105
  7 Sn    0.00000   -0.00194    0.90194
  8 Sn   -0.00000    0.13645    0.43041
  9 O    -0.91987    0.01502   -0.01471
 10 O     0.91987    0.01502   -0.01471
 11 O    -0.00000    0.01821   -0.52098
 12 O    -0.00000    0.00264    0.07774
 13 Sn   -0.00000    0.01834   -0.12649
 14 Sn   -0.00000    0.00717   -0.03868
 15 O     0.03063   -0.00082    0.02076
 16 O    -0.03063   -0.00082    0.02076
 17 O    -0.00000    0.02639    0.14641
 18 O    -0.00000    0.03706   -0.00918
 19 Sn   -0.00000    0.03798    0.26379
 20 Sn    0.00000   -0.10415   -0.41996
 21 O    -0.13548    0.04737    0.10206
 22 O     0.13548    0.04737    0.10206
 23 O    -0.00000    0.07268   -0.11155
 24 O    -0.00000    0.00004    1.30905
 25 Sn    0.00000   -0.00591   -2.22086
 26 Sn    0.00000   -0.00058    1.58663
 27 O    -2.41190   -0.02530   -0.78220
 28 O     2.41190   -0.02530   -0.78220
 29 O    -0.00000    0.00160   -0.19002
 30 O    -0.00000    0.00192    0.20804
 31 Sn   -0.00000    0.02233    0.93415
 32 Sn    0.00000   -0.02323    0.58683
 33 O    -0.95753    0.03175   -0.07036
 34 O     0.95753    0.03175   -0.07036
 35 O    -0.00000    0.01026   -0.51983
 36 O     0.00000   -0.00145    0.06553
 37 Sn    0.00000   -0.00707   -0.14812
 38 Sn   -0.00000    0.01187   -0.05099
 39 O     0.04163   -0.00424    0.02685
 40 O    -0.04163   -0.00424    0.02685
 41 O    -0.00000    0.00064    0.17980
 42 O    -0.00000    0.01334   -0.03908
 43 Sn   -0.00000    0.05671    0.14740
 44 Sn    0.00000   -0.10717   -1.28761
 45 O    -0.31191    0.43817    0.10992
 46 O     0.31191    0.43817    0.10992
 47 O    -0.00000    0.02373   -0.15069
 48 O     0.00000   -0.00168    1.35300
 49 Sn   -0.00000    0.00445   -2.22263
 50 Sn    0.00000   -0.01337    1.60991
 51 O    -2.41170    0.02554   -0.78182
 52 O     2.41170    0.02554   -0.78182
 53 O    -0.00000    0.01426   -0.12290
 54 O    -0.00000    0.01217    0.18084
 55 Sn    0.00000   -0.02213    0.93638
 56 Sn    0.00000   -0.10352    0.38065
 57 O    -0.96575   -0.03311   -0.05698
 58 O     0.96575   -0.03311   -0.05698
 59 O    -0.00000    0.01006   -0.53321
 60 O     0.00000   -0.00083    0.07254
 61 Sn   -0.00000    0.00603   -0.16571
 62 Sn    0.00000   -0.00986   -0.07977
 63 O     0.03133    0.00286    0.03395
 64 O    -0.03133    0.00286    0.03395
 65 O     0.00000   -0.03737    0.20539
 66 O     0.00000   -0.06237    0.00415
 67 Sn    0.00000   -0.09570    0.20838
 68 Sn   -0.00000    0.38833   -0.22794
 69 O    -0.49366   -0.57338    0.41623
 70 O     0.49366   -0.57338    0.41623
 71 O     0.00000   -0.09204   -0.15082
 72 N    -0.00000    1.73446   -0.65365
 73 N     0.00000   -0.94334    0.30776
 74 O    -0.00000    0.81432   -0.09055
 75 O     0.00000   -1.54392    0.71451

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                
       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    3.330855   24.920328    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.924681   26.347573    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.687490   27.260801    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.616545   24.675155    ( 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  03:49:31  -3.30   +inf  -457.983156    4      1      
iter:   2  03:51:31  -3.74  -3.01  -458.078982    4      1      
iter:   3  03:53:30  -4.32  -2.92  -458.003546    4      1      
iter:   4  03:55:29  -4.73  -3.59  -457.998703    3      1      
iter:   5  03:57:27  -4.77  -3.77  -457.994890    3      1      
iter:   6  03:59:27  -5.16  -4.06  -457.995322    3      1      
iter:   7  04:01:26  -5.25  -4.19  -457.994395    3      1      
iter:   8  04:03:25  -5.47  -4.33  -457.994778    2      1      
iter:   9  04:05:25  -5.68  -4.45  -457.995028    2      1      
iter:  10  04:07:25  -6.13  -4.61  -457.995028    2      1      
iter:  11  04:09:24  -6.31  -4.71  -457.994706    2      1      
iter:  12  04:11:23  -6.81  -4.97  -457.994754    2      1      
iter:  13  04:13:22  -7.23  -5.02  -457.994715    2      1      
iter:  14  04:15:16  -7.26  -5.11  -457.994750    2      1      
iter:  15  04:17:03  -7.61  -5.28  -457.994795    2      1      

Converged after 15 iterations.

Dipole moment: (-61.851544, -42.523221, -0.241586) |e|*Ang

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

Kinetic:       +808.212017
Potential:     -764.284875
External:        +0.000000
XC:            -521.550991
Entropy (-ST):   -0.477746
Local:          +19.867927
--------------------------
Free energy:   -458.233668
Extrapolated:  -457.994795

Fermi level: -6.70768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.93042    0.20060
  0   322     -6.80906    0.16306
  0   323     -6.67877    0.09516
  0   324     -6.60144    0.05708

  1   321     -6.93477    0.40286
  1   322     -6.81046    0.32733
  1   323     -6.67932    0.19092
  1   324     -6.25717    0.00486



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.35250
  1 Sn   -0.00000    0.00147   -2.26686
  2 Sn   -0.00000    0.01379    1.61215
  3 O    -2.38996   -0.00033   -0.76231
  4 O     2.38996   -0.00033   -0.76231
  5 O     0.00000   -0.01519   -0.12698
  6 O     0.00000   -0.01474    0.18072
  7 Sn    0.00000   -0.00194    0.90249
  8 Sn   -0.00000    0.13643    0.43088
  9 O    -0.91987    0.01503   -0.01486
 10 O     0.91987    0.01503   -0.01486
 11 O    -0.00000    0.01822   -0.52138
 12 O    -0.00000    0.00266    0.07740
 13 Sn   -0.00000    0.01810   -0.12610
 14 Sn   -0.00000    0.00705   -0.03801
 15 O     0.03056   -0.00075    0.02041
 16 O    -0.03056   -0.00075    0.02041
 17 O    -0.00000    0.02646    0.14618
 18 O    -0.00000    0.03673   -0.00907
 19 Sn   -0.00000    0.03781    0.26256
 20 Sn    0.00000   -0.10436   -0.42410
 21 O    -0.13582    0.04809    0.10262
 22 O     0.13582    0.04809    0.10262
 23 O    -0.00000    0.07286   -0.11151
 24 O    -0.00000    0.00004    1.30947
 25 Sn    0.00000   -0.00590   -2.22012
 26 Sn    0.00000   -0.00058    1.58718
 27 O    -2.41217   -0.02531   -0.78232
 28 O     2.41217   -0.02531   -0.78232
 29 O    -0.00000    0.00159   -0.19038
 30 O    -0.00000    0.00192    0.20771
 31 Sn   -0.00000    0.02232    0.93470
 32 Sn    0.00000   -0.02322    0.58721
 33 O    -0.95754    0.03175   -0.07049
 34 O     0.95754    0.03175   -0.07049
 35 O    -0.00000    0.01025   -0.52023
 36 O     0.00000   -0.00146    0.06519
 37 Sn    0.00000   -0.00735   -0.14777
 38 Sn   -0.00000    0.01198   -0.05054
 39 O     0.04158   -0.00418    0.02659
 40 O    -0.04158   -0.00418    0.02659
 41 O    -0.00000    0.00015    0.17888
 42 O    -0.00000    0.01297   -0.03861
 43 Sn   -0.00000    0.05611    0.14371
 44 Sn    0.00000   -0.08896   -1.34100
 45 O    -0.30797    0.43599    0.10539
 46 O     0.30797    0.43599    0.10539
 47 O    -0.00000    0.02346   -0.15123
 48 O     0.00000   -0.00170    1.35342
 49 Sn   -0.00000    0.00445   -2.22190
 50 Sn    0.00000   -0.01337    1.61046
 51 O    -2.41197    0.02555   -0.78194
 52 O     2.41197    0.02555   -0.78194
 53 O    -0.00000    0.01426   -0.12326
 54 O    -0.00000    0.01217    0.18052
 55 Sn    0.00000   -0.02211    0.93693
 56 Sn    0.00000   -0.10351    0.38117
 57 O    -0.96574   -0.03313   -0.05713
 58 O     0.96574   -0.03313   -0.05713
 59 O    -0.00000    0.01005   -0.53362
 60 O     0.00000   -0.00086    0.07204
 61 Sn   -0.00000    0.00659   -0.16498
 62 Sn    0.00000   -0.00982   -0.07890
 63 O     0.03122    0.00273    0.03361
 64 O    -0.03122    0.00273    0.03361
 65 O     0.00000   -0.03692    0.20431
 66 O     0.00000   -0.06165    0.00412
 67 Sn    0.00000   -0.09504    0.20638
 68 Sn   -0.00000    0.38485   -0.22770
 69 O    -0.49198   -0.57058    0.41407
 70 O     0.49198   -0.57058    0.41407
 71 O     0.00000   -0.09170   -0.15050
 72 N    -0.00000    1.75924   -0.65197
 73 N     0.00000   -0.71748    0.49039
 74 O    -0.00000    0.64996   -0.31953
 75 O     0.00000   -1.59078    0.82683

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                
       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    3.336343   24.913653    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.923367   26.347695    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.689082   27.258940    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.621869   24.670156    ( 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  04:21:00  -3.56   +inf  -457.987180    3      1      
iter:   2  04:22:59  -4.01  -3.21  -458.050091    4      1      
iter:   3  04:24:59  -4.53  -3.08  -458.003968    4      1      
iter:   4  04:26:57  -4.92  -3.78  -458.001467    3      1      
iter:   5  04:28:59  -4.86  -3.95  -457.997955    3      1      
iter:   6  04:30:52  -5.13  -3.98  -457.998977    3      1      
iter:   7  04:32:45  -5.41  -4.25  -457.998961    2      1      
iter:   8  04:34:39  -5.67  -4.36  -457.999754    3      1      
iter:   9  04:36:33  -5.99  -4.53  -457.999691    2      1      
iter:  10  04:38:28  -6.26  -4.72  -457.999665    2      1      
iter:  11  04:40:21  -6.53  -4.82  -457.999478    2      1      
iter:  12  04:42:15  -7.03  -5.06  -457.999470    1      1      
iter:  13  04:44:10  -7.47  -5.12  -457.999497    2      1      

Converged after 13 iterations.

Dipole moment: (-61.851616, -42.523848, -0.236625) |e|*Ang

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

Kinetic:       +808.176636
Potential:     -764.305156
External:        +0.000000
XC:            -521.502050
Entropy (-ST):   -0.475514
Local:          +19.868830
--------------------------
Free energy:   -458.237254
Extrapolated:  -457.999497

Fermi level: -6.70345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.92650    0.20065
  0   322     -6.80883    0.16478
  0   323     -6.67148    0.09349
  0   324     -6.59747    0.05719

  1   321     -6.93077    0.40295
  1   322     -6.81028    0.33079
  1   323     -6.67198    0.18753
  1   324     -6.25316    0.00487



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.35254
  1 Sn   -0.00000    0.00147   -2.26720
  2 Sn   -0.00000    0.01379    1.61203
  3 O    -2.38970   -0.00033   -0.76237
  4 O     2.38970   -0.00033   -0.76237
  5 O     0.00000   -0.01519   -0.12697
  6 O     0.00000   -0.01474    0.18085
  7 Sn    0.00000   -0.00196    0.90220
  8 Sn   -0.00000    0.13641    0.43056
  9 O    -0.91989    0.01505   -0.01485
 10 O     0.91989    0.01505   -0.01485
 11 O    -0.00000    0.01825   -0.52127
 12 O    -0.00000    0.00271    0.07764
 13 Sn   -0.00000    0.01771   -0.12635
 14 Sn   -0.00000    0.00689   -0.03808
 15 O     0.03069   -0.00059    0.02042
 16 O    -0.03069   -0.00059    0.02042
 17 O    -0.00000    0.02684    0.14718
 18 O    -0.00000    0.03702   -0.00885
 19 Sn   -0.00000    0.03750    0.26266
 20 Sn    0.00000   -0.10750   -0.43005
 21 O    -0.13615    0.04897    0.10317
 22 O     0.13615    0.04897    0.10317
 23 O    -0.00000    0.07404   -0.11098
 24 O    -0.00000    0.00004    1.30950
 25 Sn    0.00000   -0.00590   -2.22047
 26 Sn    0.00000   -0.00057    1.58705
 27 O    -2.41191   -0.02531   -0.78238
 28 O     2.41191   -0.02531   -0.78238
 29 O    -0.00000    0.00159   -0.19036
 30 O    -0.00000    0.00192    0.20785
 31 Sn   -0.00000    0.02231    0.93440
 32 Sn    0.00000   -0.02320    0.58685
 33 O    -0.95758    0.03176   -0.07046
 34 O     0.95758    0.03176   -0.07046
 35 O    -0.00000    0.01022   -0.52010
 36 O     0.00000   -0.00149    0.06549
 37 Sn    0.00000   -0.00741   -0.14850
 38 Sn   -0.00000    0.01213   -0.05080
 39 O     0.04176   -0.00421    0.02672
 40 O    -0.04176   -0.00421    0.02672
 41 O     0.00000   -0.00049    0.17903
 42 O    -0.00000    0.01235   -0.03878
 43 Sn   -0.00000    0.05543    0.14224
 44 Sn    0.00000   -0.07304   -1.38920
 45 O    -0.30689    0.43566    0.10455
 46 O     0.30689    0.43566    0.10455
 47 O    -0.00000    0.02242   -0.15027
 48 O     0.00000   -0.00171    1.35345
 49 Sn   -0.00000    0.00444   -2.22224
 50 Sn    0.00000   -0.01337    1.61034
 51 O    -2.41171    0.02555   -0.78201
 52 O     2.41171    0.02555   -0.78201
 53 O    -0.00000    0.01426   -0.12324
 54 O    -0.00000    0.01217    0.18065
 55 Sn    0.00000   -0.02209    0.93664
 56 Sn    0.00000   -0.10351    0.38094
 57 O    -0.96576   -0.03315   -0.05711
 58 O     0.96576   -0.03315   -0.05711
 59 O    -0.00000    0.01005   -0.53352
 60 O     0.00000   -0.00087    0.07206
 61 Sn   -0.00000    0.00708   -0.16518
 62 Sn    0.00000   -0.00980   -0.07866
 63 O     0.03138    0.00258    0.03360
 64 O    -0.03138    0.00258    0.03360
 65 O     0.00000   -0.03665    0.20421
 66 O     0.00000   -0.06128    0.00372
 67 Sn    0.00000   -0.09394    0.20558
 68 Sn   -0.00000    0.38340   -0.22905
 69 O    -0.49066   -0.56874    0.41289
 70 O     0.49066   -0.56874    0.41289
 71 O     0.00000   -0.09149   -0.14975
 72 N    -0.00000    1.76719   -0.61509
 73 N     0.00000   -0.62485    0.55922
 74 O    -0.00000    0.58018   -0.41171
 75 O     0.00000   -1.64380    0.86367

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                
       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    3.340750   24.909344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.921157   26.348992    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.688762   27.256379    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.626369   24.667602    ( 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  04:52:08  -3.71   +inf  -458.002839    3      1      
iter:   2  04:54:07  -4.45  -3.81  -458.010240    3      1      
iter:   3  04:56:06  -4.86  -3.78  -458.003778    3      1      
iter:   4  04:58:05  -5.05  -4.17  -458.004506    3      1      
iter:   5  05:00:05  -5.26  -4.24  -458.004894    3      1      
iter:   6  05:02:04  -5.30  -4.32  -458.004342    2      1      
iter:   7  05:04:03  -5.57  -4.56  -458.004366    2      1      
iter:   8  05:06:02  -5.80  -4.66  -458.004554    2      1      
iter:   9  05:08:01  -6.37  -4.89  -458.004180    2      1      
iter:  10  05:10:00  -6.54  -4.96  -458.004464    2      1      
iter:  11  05:11:58  -7.01  -5.05  -458.004395    2      1      
iter:  12  05:13:57  -7.25  -5.20  -458.004395    2      1      
iter:  13  05:15:56  -7.58  -5.33  -458.004379    2      1      

Converged after 13 iterations.

Dipole moment: (-61.851779, -42.525714, -0.226359) |e|*Ang

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

Kinetic:       +808.344832
Potential:     -764.482664
External:        +0.000000
XC:            -521.500551
Entropy (-ST):   -0.473067
Local:          +19.870537
--------------------------
Free energy:   -458.240913
Extrapolated:  -458.004379

Fermi level: -6.69488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.91865    0.20080
  0   322     -6.80401    0.16636
  0   323     -6.65988    0.09187
  0   324     -6.58927    0.05735

  1   321     -6.92288    0.40321
  1   322     -6.80551    0.33397
  1   323     -6.66034    0.18423
  1   324     -6.24493    0.00489



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35211
  1 Sn   -0.00000    0.00147   -2.26756
  2 Sn   -0.00000    0.01379    1.61168
  3 O    -2.38958   -0.00033   -0.76228
  4 O     2.38958   -0.00033   -0.76228
  5 O     0.00000   -0.01518   -0.12663
  6 O     0.00000   -0.01473    0.18119
  7 Sn    0.00000   -0.00197    0.90185
  8 Sn   -0.00000    0.13639    0.43009
  9 O    -0.91989    0.01506   -0.01472
 10 O     0.91989    0.01506   -0.01472
 11 O    -0.00000    0.01828   -0.52094
 12 O    -0.00000    0.00274    0.07812
 13 Sn   -0.00000    0.01735   -0.12688
 14 Sn   -0.00000    0.00676   -0.03845
 15 O     0.03081   -0.00048    0.02062
 16 O    -0.03081   -0.00048    0.02062
 17 O    -0.00000    0.02725    0.14847
 18 O    -0.00000    0.03742   -0.00852
 19 Sn   -0.00000    0.03717    0.26306
 20 Sn    0.00000   -0.11041   -0.43403
 21 O    -0.13654    0.04963    0.10379
 22 O     0.13654    0.04963    0.10379
 23 O    -0.00000    0.07507   -0.11017
 24 O    -0.00000    0.00004    1.30908
 25 Sn    0.00000   -0.00590   -2.22082
 26 Sn    0.00000   -0.00057    1.58671
 27 O    -2.41179   -0.02530   -0.78228
 28 O     2.41179   -0.02530   -0.78228
 29 O    -0.00000    0.00159   -0.19003
 30 O    -0.00000    0.00191    0.20819
 31 Sn   -0.00000    0.02231    0.93404
 32 Sn    0.00000   -0.02318    0.58635
 33 O    -0.95759    0.03176   -0.07031
 34 O     0.95759    0.03176   -0.07031
 35 O    -0.00000    0.01020   -0.51976
 36 O     0.00000   -0.00151    0.06597
 37 Sn    0.00000   -0.00739   -0.14944
 38 Sn   -0.00000    0.01226   -0.05114
 39 O     0.04191   -0.00423    0.02701
 40 O    -0.04191   -0.00423    0.02701
 41 O     0.00000   -0.00105    0.17967
 42 O    -0.00000    0.01176   -0.03860
 43 Sn   -0.00000    0.05527    0.14169
 44 Sn    0.00000   -0.06131   -1.42247
 45 O    -0.30696    0.43663    0.10545
 46 O     0.30696    0.43663    0.10545
 47 O    -0.00000    0.02168   -0.14932
 48 O     0.00000   -0.00169    1.35303
 49 Sn   -0.00000    0.00445   -2.22260
 50 Sn    0.00000   -0.01337    1.61000
 51 O    -2.41159    0.02554   -0.78191
 52 O     2.41159    0.02554   -0.78191
 53 O    -0.00000    0.01426   -0.12292
 54 O    -0.00000    0.01217    0.18098
 55 Sn    0.00000   -0.02208    0.93629
 56 Sn    0.00000   -0.10351    0.38055
 57 O    -0.96576   -0.03317   -0.05698
 58 O     0.96576   -0.03317   -0.05698
 59 O    -0.00000    0.01005   -0.53321
 60 O     0.00000   -0.00088    0.07233
 61 Sn   -0.00000    0.00747   -0.16565
 62 Sn    0.00000   -0.00979   -0.07858
 63 O     0.03151    0.00249    0.03378
 64 O    -0.03151    0.00249    0.03378
 65 O     0.00000   -0.03648    0.20454
 66 O     0.00000   -0.06104    0.00376
 67 Sn    0.00000   -0.09331    0.20535
 68 Sn   -0.00000    0.38250   -0.23038
 69 O    -0.49007   -0.56791    0.41268
 70 O     0.49007   -0.56791    0.41268
 71 O     0.00000   -0.09142   -0.14927
 72 N    -0.00000    1.78183   -0.61986
 73 N     0.00000   -0.63715    0.51874
 74 O    -0.00000    0.61355   -0.36844
 75 O     0.00000   -1.70974    0.89754

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                
       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    3.345250   24.904669    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.918301   26.349709    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.687986   27.252439    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.631947   24.665720    ( 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  05:19:54  -3.57   +inf  -458.008383    3      1      
iter:   2  05:21:53  -4.34  -3.75  -458.011029    3      1      
iter:   3  05:23:52  -4.67  -3.90  -458.004827    3      1      
iter:   4  05:25:51  -4.92  -3.85  -458.008992    3      1      
iter:   5  05:27:50  -5.25  -4.22  -458.008991    3      1      
iter:   6  05:29:49  -5.28  -4.26  -458.008486    3      1      
iter:   7  05:31:49  -5.50  -4.46  -458.008492    2      1      
iter:   8  05:33:48  -5.72  -4.60  -458.008332    2      1      
iter:   9  05:35:47  -5.95  -4.82  -458.008818    2      1      
iter:  10  05:37:47  -6.45  -4.79  -458.008397    2      1      
iter:  11  05:39:46  -6.92  -5.08  -458.008437    2      1      
iter:  12  05:41:46  -7.35  -5.17  -458.008468    2      1      
iter:  13  05:43:40  -7.67  -5.26  -458.008411    2      1      

Converged after 13 iterations.

Dipole moment: (-61.851901, -42.528248, -0.215496) |e|*Ang

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

Kinetic:       +808.499088
Potential:     -764.645988
External:        +0.000000
XC:            -521.496752
Entropy (-ST):   -0.470507
Local:          +19.870494
--------------------------
Free energy:   -458.243665
Extrapolated:  -458.008411

Fermi level: -6.68587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.91023    0.20091
  0   322     -6.79899    0.16801
  0   323     -6.64780    0.09021
  0   324     -6.58054    0.05747

  1   321     -6.91439    0.40340
  1   322     -6.80054    0.33729
  1   323     -6.64822    0.18088
  1   324     -6.23615    0.00490



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35192
  1 Sn   -0.00000    0.00146   -2.26780
  2 Sn   -0.00000    0.01379    1.61156
  3 O    -2.38961   -0.00033   -0.76222
  4 O     2.38961   -0.00033   -0.76222
  5 O     0.00000   -0.01518   -0.12632
  6 O     0.00000   -0.01473    0.18149
  7 Sn    0.00000   -0.00198    0.90155
  8 Sn   -0.00000    0.13637    0.42963
  9 O    -0.91989    0.01508   -0.01456
 10 O     0.91989    0.01508   -0.01456
 11 O    -0.00000    0.01831   -0.52061
 12 O    -0.00000    0.00278    0.07861
 13 Sn   -0.00000    0.01693   -0.12745
 14 Sn   -0.00000    0.00661   -0.03894
 15 O     0.03091   -0.00033    0.02074
 16 O    -0.03091   -0.00033    0.02074
 17 O    -0.00000    0.02768    0.14970
 18 O    -0.00000    0.03780   -0.00819
 19 Sn   -0.00000    0.03670    0.26310
 20 Sn    0.00000   -0.11233   -0.43758
 21 O    -0.13696    0.05037    0.10431
 22 O     0.13696    0.05037    0.10431
 23 O    -0.00000    0.07600   -0.10972
 24 O    -0.00000    0.00004    1.30888
 25 Sn    0.00000   -0.00590   -2.22106
 26 Sn    0.00000   -0.00057    1.58659
 27 O    -2.41182   -0.02530   -0.78223
 28 O     2.41182   -0.02530   -0.78223
 29 O    -0.00000    0.00158   -0.18972
 30 O    -0.00000    0.00191    0.20849
 31 Sn   -0.00000    0.02231    0.93372
 32 Sn    0.00000   -0.02316    0.58590
 33 O    -0.95761    0.03176   -0.07014
 34 O     0.95761    0.03176   -0.07014
 35 O    -0.00000    0.01017   -0.51943
 36 O     0.00000   -0.00154    0.06646
 37 Sn    0.00000   -0.00730   -0.15047
 38 Sn   -0.00000    0.01244   -0.05154
 39 O     0.04203   -0.00425    0.02724
 40 O    -0.04203   -0.00425    0.02724
 41 O     0.00000   -0.00165    0.18012
 42 O    -0.00000    0.01115   -0.03849
 43 Sn   -0.00000    0.05519    0.14086
 44 Sn    0.00000   -0.05041   -1.44748
 45 O    -0.30730    0.43805    0.10614
 46 O     0.30730    0.43805    0.10614
 47 O    -0.00000    0.02089   -0.14892
 48 O     0.00000   -0.00169    1.35283
 49 Sn   -0.00000    0.00445   -2.22283
 50 Sn    0.00000   -0.01337    1.60989
 51 O    -2.41162    0.02554   -0.78185
 52 O     2.41162    0.02554   -0.78185
 53 O    -0.00000    0.01426   -0.12261
 54 O    -0.00000    0.01217    0.18128
 55 Sn    0.00000   -0.02206    0.93599
 56 Sn    0.00000   -0.10351    0.38020
 57 O    -0.96576   -0.03319   -0.05682
 58 O     0.96576   -0.03319   -0.05682
 59 O    -0.00000    0.01005   -0.53290
 60 O     0.00000   -0.00089    0.07258
 61 Sn   -0.00000    0.00785   -0.16611
 62 Sn    0.00000   -0.00980   -0.07859
 63 O     0.03160    0.00234    0.03388
 64 O    -0.03160    0.00234    0.03388
 65 O     0.00000   -0.03625    0.20465
 66 O     0.00000   -0.06070    0.00357
 67 Sn    0.00000   -0.09256    0.20477
 68 Sn   -0.00000    0.38104   -0.23174
 69 O    -0.48920   -0.56663    0.41180
 70 O     0.48920   -0.56663    0.41180
 71 O     0.00000   -0.09117   -0.14890
 72 N    -0.00000    1.83163   -0.66962
 73 N     0.00000   -0.66649    0.47798
 74 O    -0.00000    0.66260   -0.29391
 75 O     0.00000   -1.80285    0.91859

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                
       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    3.345349   24.903188    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.915004   26.353948    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.684676   27.253308    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.632996   24.664660    ( 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  05:48:32  -3.91   +inf  -458.011965    2      1      
iter:   2  05:50:32  -4.66  -3.87  -458.007447    2      1      
iter:   3  05:52:31  -5.00  -3.99  -458.012583    3      1      
iter:   4  05:54:30  -5.19  -3.98  -458.009037    3      1      
iter:   5  05:56:28  -5.48  -4.23  -458.010241    3      1      
iter:   6  05:58:27  -5.43  -4.35  -458.009558    3      1      
iter:   7  06:00:26  -5.61  -4.55  -458.009675    3      1      
iter:   8  06:02:26  -5.83  -4.66  -458.009543    2      1      
iter:   9  06:04:25  -6.04  -4.93  -458.009733    2      1      
iter:  10  06:06:23  -6.45  -5.07  -458.009677    2      1      
iter:  11  06:08:23  -7.11  -5.19  -458.009657    2      1      
iter:  12  06:10:21  -7.57  -5.27  -458.009541    2      1      

Converged after 12 iterations.

Dipole moment: (-61.852008, -42.530817, -0.202702) |e|*Ang

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

Kinetic:       +808.620732
Potential:     -764.778198
External:        +0.000000
XC:            -521.489685
Entropy (-ST):   -0.468467
Local:          +19.871844
--------------------------
Free energy:   -458.243775
Extrapolated:  -458.009541

Fermi level: -6.67515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.90015    0.20103
  0   322     -6.79090    0.16909
  0   323     -6.63484    0.08902
  0   324     -6.57017    0.05761

  1   321     -6.90428    0.40362
  1   322     -6.79248    0.33944
  1   323     -6.63524    0.17845
  1   324     -6.22572    0.00491



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.35183
  1 Sn   -0.00000    0.00146   -2.26794
  2 Sn   -0.00000    0.01379    1.61142
  3 O    -2.38963   -0.00033   -0.76232
  4 O     2.38963   -0.00033   -0.76232
  5 O     0.00000   -0.01518   -0.12626
  6 O     0.00000   -0.01473    0.18164
  7 Sn    0.00000   -0.00199    0.90125
  8 Sn   -0.00000    0.13636    0.42921
  9 O    -0.91991    0.01509   -0.01449
 10 O     0.91991    0.01509   -0.01449
 11 O    -0.00000    0.01832   -0.52040
 12 O    -0.00000    0.00279    0.07896
 13 Sn   -0.00000    0.01679   -0.12802
 14 Sn   -0.00000    0.00652   -0.03930
 15 O     0.03099   -0.00029    0.02082
 16 O    -0.03099   -0.00029    0.02082
 17 O    -0.00000    0.02788    0.15047
 18 O    -0.00000    0.03799   -0.00795
 19 Sn   -0.00000    0.03637    0.26311
 20 Sn    0.00000   -0.11421   -0.44065
 21 O    -0.13723    0.05051    0.10464
 22 O     0.13723    0.05051    0.10464
 23 O    -0.00000    0.07650   -0.10906
 24 O    -0.00000    0.00004    1.30880
 25 Sn    0.00000   -0.00590   -2.22120
 26 Sn    0.00000   -0.00057    1.58645
 27 O    -2.41184   -0.02530   -0.78232
 28 O     2.41184   -0.02530   -0.78232
 29 O    -0.00000    0.00158   -0.18965
 30 O    -0.00000    0.00190    0.20864
 31 Sn   -0.00000    0.02230    0.93342
 32 Sn    0.00000   -0.02315    0.58545
 33 O    -0.95764    0.03176   -0.07007
 34 O     0.95764    0.03176   -0.07007
 35 O    -0.00000    0.01015   -0.51923
 36 O     0.00000   -0.00155    0.06682
 37 Sn    0.00000   -0.00732   -0.15129
 38 Sn   -0.00000    0.01252   -0.05192
 39 O     0.04212   -0.00424    0.02736
 40 O    -0.04212   -0.00424    0.02736
 41 O     0.00000   -0.00189    0.18070
 42 O    -0.00000    0.01094   -0.03833
 43 Sn   -0.00000    0.05501    0.13999
 44 Sn    0.00000   -0.04635   -1.46410
 45 O    -0.30758    0.43856    0.10663
 46 O     0.30758    0.43856    0.10663
 47 O    -0.00000    0.02079   -0.14834
 48 O     0.00000   -0.00170    1.35275
 49 Sn   -0.00000    0.00445   -2.22298
 50 Sn    0.00000   -0.01337    1.60975
 51 O    -2.41164    0.02554   -0.78195
 52 O     2.41164    0.02554   -0.78195
 53 O    -0.00000    0.01426   -0.12254
 54 O    -0.00000    0.01217    0.18143
 55 Sn    0.00000   -0.02205    0.93569
 56 Sn    0.00000   -0.10351    0.37981
 57 O    -0.96578   -0.03320   -0.05676
 58 O     0.96578   -0.03320   -0.05676
 59 O    -0.00000    0.01005   -0.53270
 60 O     0.00000   -0.00089    0.07283
 61 Sn   -0.00000    0.00801   -0.16669
 62 Sn    0.00000   -0.00980   -0.07877
 63 O     0.03170    0.00229    0.03398
 64 O    -0.03170    0.00229    0.03398
 65 O     0.00000   -0.03624    0.20508
 66 O     0.00000   -0.06068    0.00361
 67 Sn    0.00000   -0.09210    0.20454
 68 Sn   -0.00000    0.38107   -0.23334
 69 O    -0.48935   -0.56653    0.41216
 70 O     0.48935   -0.56653    0.41216
 71 O     0.00000   -0.09120   -0.14856
 72 N    -0.00000    1.90204   -0.71966
 73 N     0.00000   -0.75297    0.41980
 74 O    -0.00000    0.72170   -0.19636
 75 O     0.00000   -1.88657    0.94608

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                
       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    3.343351   24.902729    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.901965   26.368992    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.668826   27.264579    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.631805   24.664465    ( 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  06:17:54  -2.78   +inf  -458.010862    3      1      
iter:   2  06:19:52  -3.65  -3.37  -458.043099    4      1      
iter:   3  06:21:52  -4.19  -3.27  -458.018440    4      1      
iter:   4  06:23:50  -4.22  -3.68  -458.013887    3      1      
iter:   5  06:25:50  -4.36  -3.74  -458.016113    3      1      
iter:   6  06:27:49  -4.71  -3.95  -458.015599    3      1      
iter:   7  06:29:49  -4.74  -4.01  -458.014897    3      1      
iter:   8  06:31:48  -5.04  -4.20  -458.014449    3      1      
iter:   9  06:33:48  -5.27  -4.40  -458.014741    3      1      
iter:  10  06:35:48  -5.89  -4.55  -458.014381    2      1      
iter:  11  06:37:47  -6.38  -4.66  -458.014628    2      1      
iter:  12  06:39:47  -6.51  -4.71  -458.014261    2      1      
iter:  13  06:41:45  -6.80  -4.84  -458.014319    2      1      
iter:  14  06:43:44  -7.10  -4.99  -458.014256    2      1      
iter:  15  06:45:43  -7.25  -5.08  -458.014365    2      1      
iter:  16  06:47:42  -7.49  -5.31  -458.014314    2      1      

Converged after 16 iterations.

Dipole moment: (-61.852479, -42.536913, -0.169454) |e|*Ang

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

Kinetic:       +808.725644
Potential:     -764.958537
External:        +0.000000
XC:            -521.417236
Entropy (-ST):   -0.462321
Local:          +19.866975
--------------------------
Free energy:   -458.245474
Extrapolated:  -458.014314

Fermi level: -6.64719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.87444    0.20146
  0   322     -6.76987    0.17184
  0   323     -6.60072    0.08575
  0   324     -6.54353    0.05818

  1   321     -6.87840    0.40439
  1   322     -6.77152    0.34495
  1   323     -6.60106    0.17185
  1   324     -6.19891    0.00497



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.35167
  1 Sn   -0.00000    0.00146   -2.26860
  2 Sn   -0.00000    0.01379    1.61126
  3 O    -2.38949   -0.00033   -0.76178
  4 O     2.38949   -0.00033   -0.76178
  5 O     0.00000   -0.01517   -0.12524
  6 O     0.00000   -0.01472    0.18269
  7 Sn    0.00000   -0.00200    0.90023
  8 Sn   -0.00000    0.13632    0.42760
  9 O    -0.91992    0.01510   -0.01394
 10 O     0.91992    0.01510   -0.01394
 11 O    -0.00000    0.01836   -0.51938
 12 O    -0.00000    0.00284    0.08029
 13 Sn   -0.00000    0.01645   -0.13006
 14 Sn   -0.00000    0.00634   -0.04066
 15 O     0.03133   -0.00016    0.02125
 16 O    -0.03133   -0.00016    0.02125
 17 O    -0.00000    0.02861    0.15277
 18 O    -0.00000    0.03877   -0.00759
 19 Sn   -0.00000    0.03583    0.26471
 20 Sn    0.00000   -0.11943   -0.44500
 21 O    -0.13828    0.05101    0.10521
 22 O     0.13828    0.05101    0.10521
 23 O    -0.00000    0.07869   -0.10740
 24 O    -0.00000    0.00004    1.30864
 25 Sn    0.00000   -0.00589   -2.22188
 26 Sn    0.00000   -0.00057    1.58629
 27 O    -2.41170   -0.02530   -0.78178
 28 O     2.41170   -0.02530   -0.78178
 29 O    -0.00000    0.00158   -0.18863
 30 O    -0.00000    0.00190    0.20969
 31 Sn   -0.00000    0.02230    0.93235
 32 Sn    0.00000   -0.02313    0.58382
 33 O    -0.95767    0.03177   -0.06951
 34 O     0.95767    0.03177   -0.06951
 35 O    -0.00000    0.01013   -0.51819
 36 O     0.00000   -0.00157    0.06829
 37 Sn    0.00000   -0.00729   -0.15395
 38 Sn   -0.00000    0.01266   -0.05327
 39 O     0.04248   -0.00425    0.02792
 40 O    -0.04248   -0.00425    0.02792
 41 O     0.00000   -0.00246    0.18299
 42 O    -0.00000    0.01045   -0.03844
 43 Sn   -0.00000    0.05472    0.14110
 44 Sn    0.00000   -0.04117   -1.49889
 45 O    -0.31146    0.44053    0.11236
 46 O     0.31146    0.44053    0.11236
 47 O    -0.00000    0.01982   -0.14617
 48 O     0.00000   -0.00170    1.35259
 49 Sn   -0.00000    0.00444   -2.22364
 50 Sn    0.00000   -0.01337    1.60959
 51 O    -2.41150    0.02554   -0.78141
 52 O     2.41150    0.02554   -0.78141
 53 O    -0.00000    0.01426   -0.12153
 54 O    -0.00000    0.01217    0.18247
 55 Sn    0.00000   -0.02204    0.93466
 56 Sn    0.00000   -0.10350    0.37829
 57 O    -0.96580   -0.03322   -0.05620
 58 O     0.96580   -0.03322   -0.05620
 59 O    -0.00000    0.01004   -0.53167
 60 O     0.00000   -0.00090    0.07402
 61 Sn   -0.00000    0.00836   -0.16903
 62 Sn    0.00000   -0.00974   -0.07987
 63 O     0.03210    0.00216    0.03444
 64 O    -0.03210    0.00216    0.03444
 65 O     0.00000   -0.03655    0.20672
 66 O     0.00000   -0.06105    0.00312
 67 Sn    0.00000   -0.09122    0.20528
 68 Sn   -0.00000    0.38368   -0.23709
 69 O    -0.49087   -0.56779    0.41459
 70 O     0.49087   -0.56779    0.41459
 71 O     0.00000   -0.09161   -0.14800
 72 N    -0.00000    2.09366   -0.78505
 73 N     0.00000   -0.87440    0.34721
 74 O    -0.00000    0.79412   -0.09023
 75 O     0.00000   -2.07057    1.00802

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                
       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    3.340249   24.906138    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.896945   26.374179    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.652398   27.276559    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.628826   24.665792    ( 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  06:53:27  -2.94   +inf  -458.014094    3      1      
iter:   2  06:55:26  -3.74  -3.57  -457.993935    3      1      
iter:   3  06:57:25  -4.21  -3.43  -458.005609    3      1      
iter:   4  06:59:24  -4.53  -3.95  -458.003214    3      1      
iter:   5  07:01:23  -4.74  -4.12  -458.004368    3      1      
iter:   6  07:03:22  -5.00  -4.32  -458.004680    3      1      
iter:   7  07:05:21  -5.16  -4.34  -458.003919    2      1      
iter:   8  07:07:22  -5.62  -4.60  -458.004093    2      1      
iter:   9  07:09:22  -5.90  -4.77  -458.004106    2      1      
iter:  10  07:11:21  -6.34  -4.95  -458.004223    2      1      
iter:  11  07:13:20  -6.70  -5.04  -458.004219    2      1      
iter:  12  07:15:20  -6.96  -5.10  -458.004220    2      1      
iter:  13  07:17:19  -7.33  -5.35  -458.004102    2      1      
iter:  14  07:19:19  -7.68  -5.45  -458.004137    2      1      

Converged after 14 iterations.

Dipole moment: (-61.852530, -42.539136, -0.156891) |e|*Ang

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

Kinetic:       +808.823171
Potential:     -765.045362
External:        +0.000000
XC:            -521.415832
Entropy (-ST):   -0.462462
Local:          +19.865117
--------------------------
Free energy:   -458.235367
Extrapolated:  -458.004137

Fermi level: -6.63659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.86452    0.20159
  0   322     -6.75736    0.17109
  0   323     -6.59088    0.08615
  0   324     -6.53336    0.05836

  1   321     -6.86846    0.40463
  1   322     -6.75901    0.34346
  1   323     -6.59122    0.17265
  1   324     -6.18867    0.00498



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.35180
  1 Sn   -0.00000    0.00146   -2.26883
  2 Sn   -0.00000    0.01379    1.61102
  3 O    -2.38954   -0.00033   -0.76208
  4 O     2.38954   -0.00033   -0.76208
  5 O     0.00000   -0.01517   -0.12545
  6 O     0.00000   -0.01472    0.18263
  7 Sn    0.00000   -0.00200    0.89987
  8 Sn   -0.00000    0.13633    0.42724
  9 O    -0.91997    0.01510   -0.01399
 10 O     0.91997    0.01510   -0.01399
 11 O    -0.00000    0.01835   -0.51926
 12 O    -0.00000    0.00283    0.08047
 13 Sn   -0.00000    0.01662   -0.13048
 14 Sn   -0.00000    0.00637   -0.04102
 15 O     0.03136   -0.00021    0.02136
 16 O    -0.03136   -0.00021    0.02136
 17 O    -0.00000    0.02856    0.15316
 18 O    -0.00000    0.03890   -0.00735
 19 Sn   -0.00000    0.03552    0.26461
 20 Sn    0.00000   -0.12160   -0.44793
 21 O    -0.13827    0.05053    0.10527
 22 O     0.13827    0.05053    0.10527
 23 O    -0.00000    0.07834   -0.10751
 24 O    -0.00000    0.00004    1.30877
 25 Sn    0.00000   -0.00590   -2.22209
 26 Sn    0.00000   -0.00057    1.58604
 27 O    -2.41175   -0.02530   -0.78209
 28 O     2.41175   -0.02530   -0.78209
 29 O    -0.00000    0.00158   -0.18884
 30 O    -0.00000    0.00190    0.20964
 31 Sn   -0.00000    0.02230    0.93202
 32 Sn    0.00000   -0.02313    0.58342
 33 O    -0.95771    0.03177   -0.06956
 34 O     0.95771    0.03177   -0.06956
 35 O    -0.00000    0.01014   -0.51806
 36 O     0.00000   -0.00155    0.06851
 37 Sn    0.00000   -0.00733   -0.15443
 38 Sn   -0.00000    0.01263   -0.05363
 39 O     0.04253   -0.00422    0.02802
 40 O    -0.04253   -0.00422    0.02802
 41 O     0.00000   -0.00230    0.18402
 42 O    -0.00000    0.01054   -0.03796
 43 Sn   -0.00000    0.05469    0.14012
 44 Sn    0.00000   -0.04388   -1.49605
 45 O    -0.31203    0.44013    0.11292
 46 O     0.31203    0.44013    0.11292
 47 O    -0.00000    0.02047   -0.14649
 48 O     0.00000   -0.00169    1.35271
 49 Sn   -0.00000    0.00445   -2.22386
 50 Sn    0.00000   -0.01337    1.60934
 51 O    -2.41155    0.02554   -0.78172
 52 O     2.41155    0.02554   -0.78172
 53 O    -0.00000    0.01426   -0.12174
 54 O    -0.00000    0.01217    0.18242
 55 Sn    0.00000   -0.02204    0.93431
 56 Sn    0.00000   -0.10350    0.37788
 57 O    -0.96585   -0.03322   -0.05625
 58 O     0.96585   -0.03322   -0.05625
 59 O    -0.00000    0.01003   -0.53155
 60 O     0.00000   -0.00091    0.07424
 61 Sn   -0.00000    0.00823   -0.16948
 62 Sn    0.00000   -0.00975   -0.08035
 63 O     0.03216    0.00218    0.03462
 64 O    -0.03216    0.00218    0.03462
 65 O     0.00000   -0.03679    0.20743
 66 O     0.00000   -0.06137    0.00348
 67 Sn    0.00000   -0.09105    0.20504
 68 Sn   -0.00000    0.38526   -0.23873
 69 O    -0.49127   -0.56833    0.41543
 70 O     0.49127   -0.56833    0.41543
 71 O     0.00000   -0.09192   -0.14825
 72 N    -0.00000    2.15714   -0.81002
 73 N     0.00000   -1.07657    0.27914
 74 O    -0.00000    0.93465   -0.07635
 75 O     0.00000   -2.08120    1.02356

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    3.337495   24.914271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.883773   26.382149    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.627239   27.297323    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.627371   24.671353    ( 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  07:28:05  -2.52   +inf  -457.988515    4      1      
iter:   2  07:30:05  -3.09  -2.81  -458.158052    4      1      
iter:   3  07:32:05  -3.71  -2.73  -458.016398    5      1      
iter:   4  07:34:04  -4.10  -3.25  -458.005718    3      1      
iter:   5  07:36:03  -4.21  -3.42  -457.995260    3      1      
iter:   6  07:38:02  -4.25  -3.75  -457.990661    2      1      
iter:   7  07:40:01  -4.74  -3.93  -457.988454    3      1      
iter:   8  07:42:01  -4.96  -3.82  -457.994536    3      1      
iter:   9  07:44:00  -5.20  -3.98  -457.991551    3      1      
iter:  10  07:45:59  -5.50  -4.40  -457.991680    2      1      
iter:  11  07:47:59  -5.78  -4.50  -457.992143    2      1      
iter:  12  07:49:59  -6.22  -4.59  -457.991949    2      1      
iter:  13  07:51:58  -6.71  -4.75  -457.991848    2      1      
iter:  14  07:53:57  -7.03  -4.86  -457.991424    2      1      
iter:  15  07:55:57  -7.27  -4.89  -457.991738    2      1      
iter:  16  07:57:56  -7.28  -5.26  -457.991698    2      1      
iter:  17  07:59:55  -8.04  -5.35  -457.991709    2      1      

Converged after 17 iterations.

Dipole moment: (-61.852689, -42.539016, -0.157408) |e|*Ang

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

Kinetic:       +808.200564
Potential:     -764.578101
External:        +0.000000
XC:            -521.247478
Entropy (-ST):   -0.462704
Local:          +19.864658
--------------------------
Free energy:   -458.223061
Extrapolated:  -457.991709

Fermi level: -6.63705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.86540    0.20167
  0   322     -6.75700    0.17076
  0   323     -6.59183    0.08641
  0   324     -6.53390    0.05840

  1   321     -6.86931    0.40477
  1   322     -6.75866    0.34283
  1   323     -6.59219    0.17319
  1   324     -6.18914    0.00498



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35245
  1 Sn   -0.00000    0.00147   -2.26954
  2 Sn   -0.00000    0.01378    1.61109
  3 O    -2.39004   -0.00033   -0.76198
  4 O     2.39004   -0.00033   -0.76198
  5 O     0.00000   -0.01517   -0.12477
  6 O     0.00000   -0.01472    0.18332
  7 Sn    0.00000   -0.00200    0.89970
  8 Sn   -0.00000    0.13633    0.42651
  9 O    -0.91993    0.01510   -0.01338
 10 O     0.91993    0.01510   -0.01338
 11 O    -0.00000    0.01835   -0.51863
 12 O    -0.00000    0.00279    0.08116
 13 Sn   -0.00000    0.01664   -0.13115
 14 Sn   -0.00000    0.00643   -0.04158
 15 O     0.03144   -0.00021    0.02163
 16 O    -0.03144   -0.00021    0.02163
 17 O    -0.00000    0.02880    0.15371
 18 O    -0.00000    0.03950   -0.00762
 19 Sn   -0.00000    0.03541    0.26642
 20 Sn    0.00000   -0.12447   -0.44708
 21 O    -0.13869    0.05037    0.10495
 22 O     0.13869    0.05037    0.10495
 23 O    -0.00000    0.07809   -0.10886
 24 O    -0.00000    0.00004    1.30943
 25 Sn    0.00000   -0.00590   -2.22280
 26 Sn    0.00000   -0.00057    1.58612
 27 O    -2.41225   -0.02531   -0.78199
 28 O     2.41225   -0.02531   -0.78199
 29 O    -0.00000    0.00158   -0.18815
 30 O    -0.00000    0.00190    0.21032
 31 Sn   -0.00000    0.02230    0.93184
 32 Sn    0.00000   -0.02313    0.58275
 33 O    -0.95768    0.03177   -0.06895
 34 O     0.95768    0.03177   -0.06895
 35 O    -0.00000    0.01014   -0.51743
 36 O     0.00000   -0.00155    0.06920
 37 Sn    0.00000   -0.00717   -0.15524
 38 Sn   -0.00000    0.01264   -0.05400
 39 O     0.04266   -0.00430    0.02830
 40 O    -0.04266   -0.00430    0.02830
 41 O     0.00000   -0.00224    0.18531
 42 O    -0.00000    0.01038   -0.03856
 43 Sn   -0.00000    0.05490    0.14262
 44 Sn    0.00000   -0.05275   -1.46843
 45 O    -0.31567    0.44065    0.11702
 46 O     0.31567    0.44065    0.11702
 47 O    -0.00000    0.02105   -0.14845
 48 O     0.00000   -0.00167    1.35336
 49 Sn   -0.00000    0.00445   -2.22457
 50 Sn    0.00000   -0.01337    1.60942
 51 O    -2.41205    0.02555   -0.78161
 52 O     2.41205    0.02555   -0.78161
 53 O    -0.00000    0.01426   -0.12105
 54 O    -0.00000    0.01217    0.18310
 55 Sn    0.00000   -0.02204    0.93414
 56 Sn    0.00000   -0.10350    0.37715
 57 O    -0.96581   -0.03321   -0.05564
 58 O     0.96581   -0.03321   -0.05564
 59 O    -0.00000    0.01004   -0.53093
 60 O     0.00000   -0.00087    0.07492
 61 Sn   -0.00000    0.00803   -0.17024
 62 Sn    0.00000   -0.00982   -0.08083
 63 O     0.03228    0.00226    0.03487
 64 O    -0.03228    0.00226    0.03487
 65 O     0.00000   -0.03710    0.20794
 66 O     0.00000   -0.06179    0.00327
 67 Sn    0.00000   -0.09112    0.20656
 68 Sn   -0.00000    0.38770   -0.23843
 69 O    -0.49230   -0.56929    0.41600
 70 O     0.49230   -0.56929    0.41600
 71 O     0.00000   -0.09210   -0.14959
 72 N    -0.00000    2.26045   -0.83910
 73 N     0.00000   -0.91070    0.42432
 74 O    -0.00000    0.78592   -0.24241
 75 O     0.00000   -2.16903    1.04268

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             
            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    3.331597   24.931846    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.883058   26.381597    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.607046   27.318961    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.623881   24.679815    ( 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  08:03:53  -2.50   +inf  -457.946042    4      1      
iter:   2  08:05:53  -3.08  -2.87  -458.079506    4      1      
iter:   3  08:07:54  -3.58  -2.81  -457.971285    4      1      
iter:   4  08:09:53  -3.83  -3.37  -457.959418    3      1      
iter:   5  08:11:53  -3.98  -3.62  -457.952391    3      1      
iter:   6  08:13:52  -4.11  -3.58  -457.953002    3      1      
iter:   7  08:15:52  -4.42  -3.78  -457.950642    3      1      
iter:   8  08:17:51  -4.76  -3.60  -457.956830    3      1      
iter:   9  08:19:50  -5.17  -4.05  -457.955232    3      1      
iter:  10  08:21:49  -5.28  -4.32  -457.955447    2      1      
iter:  11  08:23:48  -5.73  -4.43  -457.955117    2      1      
iter:  12  08:25:46  -6.17  -4.55  -457.954853    2      1      
iter:  13  08:27:44  -6.66  -4.70  -457.954879    2      1      
iter:  14  08:29:40  -6.75  -4.76  -457.954579    2      1      
iter:  15  08:31:36  -6.82  -4.78  -457.955082    2      1      
iter:  16  08:33:32  -7.25  -4.98  -457.955064    2      1      
iter:  17  08:35:26  -7.59  -5.07  -457.954970    2      1      

Converged after 17 iterations.

Dipole moment: (-61.852218, -42.533494, -0.188255) |e|*Ang

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

Kinetic:       +807.419362
Potential:     -763.866352
External:        +0.000000
XC:            -521.137192
Entropy (-ST):   -0.471246
Local:          +19.864835
--------------------------
Free energy:   -458.190593
Extrapolated:  -457.954970

Fermi level: -6.66286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.88903    0.20126
  0   322     -6.77082    0.16587
  0   323     -6.62735    0.09159
  0   324     -6.55857    0.05791

  1   321     -6.89315    0.40405
  1   322     -6.77236    0.33303
  1   323     -6.62782    0.18368
  1   324     -6.21400    0.00494



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.35267
  1 Sn   -0.00000    0.00147   -2.26845
  2 Sn   -0.00000    0.01379    1.61154
  3 O    -2.38997   -0.00033   -0.76223
  4 O     2.38997   -0.00033   -0.76223
  5 O     0.00000   -0.01518   -0.12587
  6 O     0.00000   -0.01474    0.18223
  7 Sn    0.00000   -0.00199    0.90086
  8 Sn   -0.00000    0.13639    0.42825
  9 O    -0.91995    0.01507   -0.01387
 10 O     0.91995    0.01507   -0.01387
 11 O    -0.00000    0.01828   -0.51959
 12 O    -0.00000    0.00272    0.07988
 13 Sn   -0.00000    0.01736   -0.12915
 14 Sn   -0.00000    0.00679   -0.04048
 15 O     0.03105   -0.00046    0.02143
 16 O    -0.03105   -0.00046    0.02143
 17 O    -0.00000    0.02783    0.15125
 18 O    -0.00000    0.03890   -0.00788
 19 Sn   -0.00000    0.03612    0.26570
 20 Sn    0.00000   -0.12124   -0.44197
 21 O    -0.13733    0.04885    0.10386
 22 O     0.13733    0.04885    0.10386
 23 O    -0.00000    0.07462   -0.11145
 24 O    -0.00000    0.00004    1.30965
 25 Sn    0.00000   -0.00590   -2.22172
 26 Sn    0.00000   -0.00058    1.58656
 27 O    -2.41218   -0.02530   -0.78224
 28 O     2.41218   -0.02530   -0.78224
 29 O    -0.00000    0.00159   -0.18926
 30 O    -0.00000    0.00191    0.20922
 31 Sn   -0.00000    0.02231    0.93308
 32 Sn    0.00000   -0.02318    0.58457
 33 O    -0.95766    0.03175   -0.06946
 34 O     0.95766    0.03175   -0.06946
 35 O    -0.00000    0.01019   -0.51841
 36 O     0.00000   -0.00150    0.06771
 37 Sn    0.00000   -0.00715   -0.15229
 38 Sn   -0.00000    0.01237   -0.05255
 39 O     0.04226   -0.00430    0.02792
 40 O    -0.04226   -0.00430    0.02792
 41 O     0.00000   -0.00114    0.18440
 42 O    -0.00000    0.01117   -0.03795
 43 Sn   -0.00000    0.05647    0.14487
 44 Sn    0.00000   -0.07857   -1.37670
 45 O    -0.31598    0.43758    0.11678
 46 O     0.31598    0.43758    0.11678
 47 O    -0.00000    0.02359   -0.15296
 48 O     0.00000   -0.00167    1.35358
 49 Sn   -0.00000    0.00445   -2.22349
 50 Sn    0.00000   -0.01337    1.60986
 51 O    -2.41198    0.02554   -0.78187
 52 O     2.41198    0.02554   -0.78187
 53 O    -0.00000    0.01426   -0.12214
 54 O    -0.00000    0.01218    0.18203
 55 Sn    0.00000   -0.02206    0.93533
 56 Sn    0.00000   -0.10352    0.37872
 57 O    -0.96583   -0.03316   -0.05614
 58 O     0.96583   -0.03316   -0.05614
 59 O    -0.00000    0.01006   -0.53188
 60 O     0.00000   -0.00084    0.07396
 61 Sn   -0.00000    0.00721   -0.16799
 62 Sn    0.00000   -0.00996   -0.08034
 63 O     0.03184    0.00252    0.03469
 64 O    -0.03184    0.00252    0.03469
 65 O     0.00000   -0.03727    0.20697
 66 O     0.00000   -0.06209    0.00426
 67 Sn    0.00000   -0.09365    0.20788
 68 Sn   -0.00000    0.38788   -0.23360
 69 O    -0.49222   -0.57032    0.41519
 70 O     0.49222   -0.57032    0.41519
 71 O     0.00000   -0.09212   -0.15079
 72 N    -0.00000    2.21326   -0.77868
 73 N     0.00000   -0.84343    0.50204
 74 O    -0.00000    0.74595   -0.37881
 75 O     0.00000   -2.10510    1.05672

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    3.331895   24.939937    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.884539   26.379384    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.603086   27.324381    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.624431   24.685505    ( 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  08:41:15  -3.39   +inf  -457.936318    3      1      
iter:   2  08:43:15  -3.98  -3.42  -457.969013    3      1      
iter:   3  08:45:14  -4.41  -3.32  -457.946068    4      1      
iter:   4  08:47:13  -4.51  -4.00  -457.945348    3      1      
iter:   5  08:49:12  -4.60  -4.16  -457.944969    3      1      
iter:   6  08:51:12  -5.02  -4.24  -457.944271    3      1      
iter:   7  08:53:11  -5.43  -4.29  -457.945329    3      1      
iter:   8  08:55:10  -5.70  -4.45  -457.944717    3      1      
iter:   9  08:57:10  -5.75  -4.68  -457.944919    2      1      
iter:  10  08:59:09  -6.19  -4.85  -457.944820    2      1      
iter:  11  09:01:09  -6.82  -4.93  -457.944745    2      1      
iter:  12  09:03:02  -7.18  -5.00  -457.944806    2      1      
iter:  13  09:04:49  -7.52  -5.09  -457.944681    2      1      

Converged after 13 iterations.

Dipole moment: (-61.852074, -42.530742, -0.204454) |e|*Ang

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

Kinetic:       +807.127354
Potential:     -763.580419
External:        +0.000000
XC:            -521.116201
Entropy (-ST):   -0.474789
Local:          +19.861980
--------------------------
Free energy:   -458.182076
Extrapolated:  -457.944681

Fermi level: -6.67682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.90214    0.20110
  0   322     -6.78044    0.16403
  0   323     -6.64535    0.09377
  0   324     -6.57184    0.05761

  1   321     -6.90629    0.40375
  1   322     -6.78192    0.32932
  1   323     -6.64587    0.18811
  1   324     -6.22736    0.00491



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.35192
  1 Sn   -0.00000    0.00147   -2.26813
  2 Sn   -0.00000    0.01379    1.61112
  3 O    -2.38965   -0.00033   -0.76219
  4 O     2.38965   -0.00033   -0.76219
  5 O     0.00000   -0.01519   -0.12604
  6 O     0.00000   -0.01473    0.18186
  7 Sn    0.00000   -0.00197    0.90076
  8 Sn   -0.00000    0.13640    0.42882
  9 O    -0.91989    0.01507   -0.01445
 10 O     0.91989    0.01507   -0.01445
 11 O    -0.00000    0.01826   -0.52017
 12 O    -0.00000    0.00268    0.07913
 13 Sn   -0.00000    0.01738   -0.12865
 14 Sn   -0.00000    0.00688   -0.04057
 15 O     0.03094   -0.00050    0.02098
 16 O    -0.03094   -0.00050    0.02098
 17 O    -0.00000    0.02755    0.14984
 18 O    -0.00000    0.03890   -0.00890
 19 Sn   -0.00000    0.03640    0.26533
 20 Sn    0.00000   -0.11698   -0.43400
 21 O    -0.13644    0.04838    0.10232
 22 O     0.13644    0.04838    0.10232
 23 O    -0.00000    0.07330   -0.11288
 24 O    -0.00000    0.00004    1.30889
 25 Sn    0.00000   -0.00590   -2.22138
 26 Sn    0.00000   -0.00057    1.58614
 27 O    -2.41186   -0.02530   -0.78220
 28 O     2.41186   -0.02530   -0.78220
 29 O    -0.00000    0.00159   -0.18945
 30 O    -0.00000    0.00191    0.20884
 31 Sn   -0.00000    0.02232    0.93296
 32 Sn    0.00000   -0.02317    0.58524
 33 O    -0.95759    0.03174   -0.07006
 34 O     0.95759    0.03174   -0.07006
 35 O    -0.00000    0.01019   -0.51898
 36 O     0.00000   -0.00150    0.06688
 37 Sn    0.00000   -0.00678   -0.15161
 38 Sn   -0.00000    0.01237   -0.05248
 39 O     0.04214   -0.00441    0.02729
 40 O    -0.04214   -0.00441    0.02729
 41 O     0.00000   -0.00072    0.18271
 42 O    -0.00000    0.01146   -0.03999
 43 Sn   -0.00000    0.05702    0.15004
 44 Sn    0.00000   -0.09474   -1.32138
 45 O    -0.31997    0.43851    0.12143
 46 O     0.31997    0.43851    0.12143
 47 O    -0.00000    0.02401   -0.15328
 48 O     0.00000   -0.00171    1.35284
 49 Sn   -0.00000    0.00444   -2.22315
 50 Sn    0.00000   -0.01337    1.60943
 51 O    -2.41166    0.02554   -0.78183
 52 O     2.41166    0.02554   -0.78183
 53 O    -0.00000    0.01427   -0.12232
 54 O    -0.00000    0.01217    0.18164
 55 Sn    0.00000   -0.02209    0.93527
 56 Sn    0.00000   -0.10353    0.37927
 57 O    -0.96576   -0.03316   -0.05671
 58 O     0.96576   -0.03316   -0.05671
 59 O    -0.00000    0.01007   -0.53243
 60 O     0.00000   -0.00081    0.07329
 61 Sn   -0.00000    0.00680   -0.16753
 62 Sn    0.00000   -0.01006   -0.08047
 63 O     0.03177    0.00269    0.03417
 64 O    -0.03177    0.00269    0.03417
 65 O     0.00000   -0.03728    0.20607
 66 O     0.00000   -0.06222    0.00380
 67 Sn    0.00000   -0.09413    0.20894
 68 Sn   -0.00000    0.38802   -0.23140
 69 O    -0.49177   -0.57039    0.41382
 70 O     0.49177   -0.57039    0.41382
 71 O     0.00000   -0.09170   -0.15169
 72 N    -0.00000    2.11153   -0.78729
 73 N     0.00000   -0.78751    0.52012
 74 O    -0.00000    0.71609   -0.42392
 75 O     0.00000   -2.04342    1.00177

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             
            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    3.332797   24.948765    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.893398   26.372362    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.613256   27.321473    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.626424   24.690310    ( 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  09:12:33  -3.06   +inf  -457.944667    3      1      
iter:   2  09:14:32  -3.84  -3.48  -457.932410    4      1      
iter:   3  09:16:32  -4.24  -3.46  -457.941881    3      1      
iter:   4  09:18:31  -4.34  -3.72  -457.937279    3      1      
iter:   5  09:20:30  -4.17  -3.86  -457.936001    3      1      
iter:   6  09:22:30  -4.93  -4.06  -457.936262    2      1      
iter:   7  09:24:29  -4.92  -4.12  -457.935418    3      1      
iter:   8  09:26:29  -5.01  -4.35  -457.936084    2      1      
iter:   9  09:28:28  -5.29  -4.42  -457.935115    3      1      
iter:  10  09:30:27  -5.82  -4.58  -457.935210    2      1      
iter:  11  09:32:26  -6.33  -4.66  -457.935298    2      1      
iter:  12  09:34:25  -6.86  -4.75  -457.935316    2      1      
iter:  13  09:36:24  -6.71  -4.90  -457.935612    2      1      
iter:  14  09:38:24  -7.51  -4.99  -457.935433    2      1      

Converged after 14 iterations.

Dipole moment: (-61.851623, -42.526481, -0.234762) |e|*Ang

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

Kinetic:       +806.847290
Potential:     -763.267467
External:        +0.000000
XC:            -521.137118
Entropy (-ST):   -0.479505
Local:          +19.861614
--------------------------
Free energy:   -458.175186
Extrapolated:  -457.935433

Fermi level: -6.70202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.92500    0.20064
  0   322     -6.79993    0.16154
  0   323     -6.67601    0.09674
  0   324     -6.59608    0.05720

  1   321     -6.92927    0.40292
  1   322     -6.80131    0.32429
  1   323     -6.67660    0.19413
  1   324     -6.25176    0.00487



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.35275
  1 Sn   -0.00000    0.00147   -2.26736
  2 Sn   -0.00000    0.01379    1.61162
  3 O    -2.38989   -0.00033   -0.76261
  4 O     2.38989   -0.00033   -0.76261
  5 O     0.00000   -0.01519   -0.12719
  6 O     0.00000   -0.01474    0.18078
  7 Sn    0.00000   -0.00196    0.90186
  8 Sn   -0.00000    0.13644    0.43029
  9 O    -0.91992    0.01506   -0.01489
 10 O     0.91992    0.01506   -0.01489
 11 O    -0.00000    0.01823   -0.52116
 12 O    -0.00000    0.00263    0.07791
 13 Sn   -0.00000    0.01772   -0.12667
 14 Sn   -0.00000    0.00712   -0.03937
 15 O     0.03057   -0.00059    0.02058
 16 O    -0.03057   -0.00059    0.02058
 17 O    -0.00000    0.02683    0.14755
 18 O    -0.00000    0.03831   -0.00938
 19 Sn   -0.00000    0.03635    0.26418
 20 Sn    0.00000   -0.11131   -0.42702
 21 O    -0.13520    0.04731    0.10142
 22 O     0.13520    0.04731    0.10142
 23 O    -0.00000    0.07095   -0.11433
 24 O    -0.00000    0.00004    1.30972
 25 Sn    0.00000   -0.00591   -2.22061
 26 Sn    0.00000   -0.00057    1.58664
 27 O    -2.41210   -0.02531   -0.78262
 28 O     2.41210   -0.02531   -0.78262
 29 O    -0.00000    0.00159   -0.19058
 30 O    -0.00000    0.00191    0.20775
 31 Sn   -0.00000    0.02232    0.93412
 32 Sn    0.00000   -0.02318    0.58680
 33 O    -0.95759    0.03171   -0.07050
 34 O     0.95759    0.03171   -0.07050
 35 O    -0.00000    0.01021   -0.51998
 36 O     0.00000   -0.00149    0.06539
 37 Sn    0.00000   -0.00657   -0.14904
 38 Sn   -0.00000    0.01231   -0.05102
 39 O     0.04171   -0.00444    0.02677
 40 O    -0.04171   -0.00444    0.02677
 41 O     0.00000   -0.00001    0.18081
 42 O    -0.00000    0.01190   -0.03975
 43 Sn   -0.00000    0.05800    0.15053
 44 Sn    0.00000   -0.10880   -1.25761
 45 O    -0.31705    0.43643    0.11792
 46 O     0.31705    0.43643    0.11792
 47 O    -0.00000    0.02535   -0.15558
 48 O     0.00000   -0.00168    1.35367
 49 Sn   -0.00000    0.00445   -2.22239
 50 Sn    0.00000   -0.01338    1.60993
 51 O    -2.41190    0.02554   -0.78225
 52 O     2.41190    0.02554   -0.78225
 53 O    -0.00000    0.01427   -0.12346
 54 O    -0.00000    0.01218    0.18057
 55 Sn    0.00000   -0.02210    0.93643
 56 Sn    0.00000   -0.10357    0.38064
 57 O    -0.96577   -0.03312   -0.05715
 58 O     0.96577   -0.03312   -0.05715
 59 O    -0.00000    0.01009   -0.53342
 60 O     0.00000   -0.00078    0.07216
 61 Sn   -0.00000    0.00620   -0.16501
 62 Sn    0.00000   -0.01025   -0.07946
 63 O     0.03133    0.00282    0.03377
 64 O    -0.03133    0.00282    0.03377
 65 O     0.00000   -0.03706    0.20452
 66 O     0.00000   -0.06197    0.00414
 67 Sn    0.00000   -0.09508    0.20920
 68 Sn   -0.00000    0.38585   -0.22693
 69 O    -0.48993   -0.56892    0.41125
 70 O     0.48993   -0.56892    0.41125
 71 O     0.00000   -0.09138   -0.15208
 72 N    -0.00000    1.97074   -0.77034
 73 N     0.00000   -0.69009    0.51944
 74 O    -0.00000    0.58650   -0.49327
 75 O     0.00000   -1.93091    0.94826

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    3.331532   24.960168    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.897544   26.370903    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.613541   27.325811    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.627983   24.695024    ( 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  09:44:55  -3.24   +inf  -457.909843    4      1      
iter:   2  09:46:54  -3.88  -3.39  -457.940559    3      1      
iter:   3  09:48:55  -4.27  -3.34  -457.917978    4      1      
iter:   4  09:50:54  -4.35  -3.81  -457.919898    3      1      
iter:   5  09:52:53  -4.39  -3.96  -457.917964    3      1      
iter:   6  09:54:52  -4.79  -4.12  -457.918724    2      1      
iter:   7  09:56:51  -5.21  -4.15  -457.917743    3      1      
iter:   8  09:58:51  -5.30  -4.32  -457.917650    2      1      
iter:   9  10:00:51  -5.51  -4.62  -457.917623    2      1      
iter:  10  10:02:50  -5.93  -4.78  -457.917649    2      1      
iter:  11  10:04:48  -6.46  -4.87  -457.917675    2      1      
iter:  12  10:06:47  -6.72  -4.94  -457.917718    2      1      
iter:  13  10:08:42  -6.99  -5.13  -457.917686    2      1      
iter:  14  10:10:35  -7.56  -5.24  -457.917749    2      1      

Converged after 14 iterations.

Dipole moment: (-61.851120, -42.523780, -0.256070) |e|*Ang

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

Kinetic:       +806.487515
Potential:     -762.908861
External:        +0.000000
XC:            -521.121353
Entropy (-ST):   -0.483879
Local:          +19.866889
--------------------------
Free energy:   -458.159689
Extrapolated:  -457.917749

Fermi level: -6.71990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.94088    0.20025
  0   322     -6.81262    0.15922
  0   323     -6.69905    0.09957
  0   324     -6.61299    0.05679

  1   321     -6.94530    0.40222
  1   322     -6.81389    0.31959
  1   323     -6.69971    0.19987
  1   324     -6.26887    0.00483



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35251
  1 Sn   -0.00000    0.00147   -2.26652
  2 Sn   -0.00000    0.01379    1.61231
  3 O    -2.38982   -0.00033   -0.76264
  4 O     2.38982   -0.00033   -0.76264
  5 O     0.00000   -0.01520   -0.12776
  6 O     0.00000   -0.01475    0.18000
  7 Sn    0.00000   -0.00196    0.90307
  8 Sn   -0.00000    0.13649    0.43194
  9 O    -0.91987    0.01504   -0.01526
 10 O     0.91987    0.01504   -0.01526
 11 O    -0.00000    0.01818   -0.52207
 12 O    -0.00000    0.00256    0.07660
 13 Sn   -0.00000    0.01807   -0.12463
 14 Sn   -0.00000    0.00740   -0.03808
 15 O     0.03018   -0.00069    0.02023
 16 O    -0.03018   -0.00069    0.02023
 17 O    -0.00000    0.02599    0.14492
 18 O    -0.00000    0.03754   -0.00952
 19 Sn   -0.00000    0.03726    0.26269
 20 Sn    0.00000   -0.10342   -0.41703
 21 O    -0.13410    0.04663    0.10079
 22 O     0.13410    0.04663    0.10079
 23 O    -0.00000    0.06821   -0.11476
 24 O    -0.00000    0.00004    1.30947
 25 Sn    0.00000   -0.00591   -2.21977
 26 Sn    0.00000   -0.00057    1.58734
 27 O    -2.41203   -0.02531   -0.78265
 28 O     2.41203   -0.02531   -0.78265
 29 O    -0.00000    0.00159   -0.19115
 30 O    -0.00000    0.00192    0.20696
 31 Sn   -0.00000    0.02234    0.93536
 32 Sn    0.00000   -0.02321    0.58857
 33 O    -0.95751    0.03170   -0.07090
 34 O     0.95751    0.03170   -0.07090
 35 O    -0.00000    0.01023   -0.52092
 36 O     0.00000   -0.00148    0.06392
 37 Sn    0.00000   -0.00636   -0.14602
 38 Sn   -0.00000    0.01211   -0.04973
 39 O     0.04130   -0.00456    0.02626
 40 O    -0.04130   -0.00456    0.02626
 41 O    -0.00000    0.00069    0.17823
 42 O    -0.00000    0.01254   -0.04031
 43 Sn   -0.00000    0.05842    0.15226
 44 Sn    0.00000   -0.13032   -1.18357
 45 O    -0.31592    0.43342    0.11684
 46 O     0.31592    0.43342    0.11684
 47 O    -0.00000    0.02655   -0.15731
 48 O     0.00000   -0.00169    1.35342
 49 Sn   -0.00000    0.00445   -2.22155
 50 Sn    0.00000   -0.01337    1.61062
 51 O    -2.41183    0.02554   -0.78228
 52 O     2.41183    0.02554   -0.78228
 53 O    -0.00000    0.01427   -0.12403
 54 O    -0.00000    0.01218    0.17979
 55 Sn    0.00000   -0.02212    0.93762
 56 Sn    0.00000   -0.10357    0.38222
 57 O    -0.96571   -0.03309   -0.05754
 58 O     0.96571   -0.03309   -0.05754
 59 O    -0.00000    0.01012   -0.53434
 60 O     0.00000   -0.00073    0.07111
 61 Sn   -0.00000    0.00557   -0.16275
 62 Sn    0.00000   -0.01034   -0.07850
 63 O     0.03090    0.00306    0.03330
 64 O    -0.03090    0.00306    0.03330
 65 O     0.00000   -0.03678    0.20280
 66 O     0.00000   -0.06175    0.00440
 67 Sn    0.00000   -0.09638    0.20883
 68 Sn   -0.00000    0.38354   -0.22270
 69 O    -0.48850   -0.56749    0.40871
 70 O     0.48850   -0.56749    0.40871
 71 O     0.00000   -0.09029   -0.15174
 72 N    -0.00000    1.90828   -0.83142
 73 N     0.00000   -0.59284    0.51688
 74 O    -0.00000    0.55504   -0.47817
 75 O     0.00000   -1.89637    0.95437

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    3.326117   24.972697    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.905949   26.368483    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.616021   27.328995    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.626948   24.699764    ( 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  10:15:21  -3.05   +inf  -457.911048    2      1      
iter:   2  10:17:20  -3.70  -3.33  -457.886067    4      1      
iter:   3  10:19:19  -4.07  -3.25  -457.904536    3      1      
iter:   4  10:21:17  -4.18  -3.51  -457.895909    3      1      
iter:   5  10:23:17  -4.29  -3.87  -457.896495    2      1      
iter:   6  10:25:17  -4.43  -3.96  -457.895555    3      1      
iter:   7  10:27:17  -4.90  -4.07  -457.895329    2      1      
iter:   8  10:29:19  -5.09  -4.13  -457.894044    3      1      
iter:   9  10:31:12  -5.34  -4.39  -457.894467    2      1      
iter:  10  10:33:06  -5.61  -4.60  -457.894423    2      1      
iter:  11  10:35:00  -6.20  -4.71  -457.894619    2      1      
iter:  12  10:36:54  -6.52  -4.77  -457.894473    2      1      
iter:  13  10:38:48  -6.82  -4.85  -457.894421    2      1      
iter:  14  10:40:41  -7.10  -4.97  -457.894497    2      1      
iter:  15  10:42:34  -7.62  -5.21  -457.894464    2      1      

Converged after 15 iterations.

Dipole moment: (-61.850344, -42.523046, -0.275306) |e|*Ang

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

Kinetic:       +806.274667
Potential:     -762.635219
External:        +0.000000
XC:            -521.160064
Entropy (-ST):   -0.489734
Local:          +19.871018
--------------------------
Free energy:   -458.139331
Extrapolated:  -457.894464

Fermi level: -6.73655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.95474    0.19969
  0   322     -6.82165    0.15573
  0   323     -6.72330    0.10376
  0   324     -6.62810    0.05615

  1   321     -6.95936    0.40122
  1   322     -6.82274    0.31246
  1   323     -6.72408    0.20838
  1   324     -6.28426    0.00477



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.35178
  1 Sn   -0.00000    0.00147   -2.26557
  2 Sn   -0.00000    0.01379    1.61298
  3 O    -2.38992   -0.00033   -0.76309
  4 O     2.38992   -0.00033   -0.76309
  5 O     0.00000   -0.01520   -0.12881
  6 O     0.00000   -0.01477    0.17868
  7 Sn    0.00000   -0.00194    0.90452
  8 Sn   -0.00000    0.13656    0.43428
  9 O    -0.91981    0.01500   -0.01594
 10 O     0.91981    0.01500   -0.01594
 11 O    -0.00000    0.01811   -0.52343
 12 O    -0.00000    0.00249    0.07465
 13 Sn   -0.00000    0.01872   -0.12173
 14 Sn   -0.00000    0.00778   -0.03625
 15 O     0.02961   -0.00094    0.01968
 16 O    -0.02961   -0.00094    0.01968
 17 O    -0.00000    0.02457    0.14102
 18 O    -0.00000    0.03601   -0.00967
 19 Sn   -0.00000    0.03822    0.25931
 20 Sn    0.00000   -0.09155   -0.40527
 21 O    -0.13230    0.04527    0.10011
 22 O     0.13230    0.04527    0.10011
 23 O    -0.00000    0.06441   -0.11438
 24 O    -0.00000    0.00004    1.30875
 25 Sn    0.00000   -0.00591   -2.21881
 26 Sn    0.00000   -0.00058    1.58801
 27 O    -2.41212   -0.02530   -0.78309
 28 O     2.41212   -0.02530   -0.78309
 29 O    -0.00000    0.00160   -0.19221
 30 O    -0.00000    0.00193    0.20564
 31 Sn   -0.00000    0.02235    0.93686
 32 Sn    0.00000   -0.02326    0.59106
 33 O    -0.95740    0.03168   -0.07161
 34 O     0.95740    0.03168   -0.07161
 35 O    -0.00000    0.01028   -0.52230
 36 O     0.00000   -0.00144    0.06174
 37 Sn    0.00000   -0.00614   -0.14167
 38 Sn   -0.00000    0.01181   -0.04782
 39 O     0.04061   -0.00456    0.02547
 40 O    -0.04061   -0.00456    0.02547
 41 O    -0.00000    0.00186    0.17463
 42 O    -0.00000    0.01369   -0.04018
 43 Sn   -0.00000    0.05877    0.15225
 44 Sn    0.00000   -0.15812   -1.08675
 45 O    -0.31111    0.42801    0.11173
 46 O     0.31111    0.42801    0.11173
 47 O    -0.00000    0.02856   -0.15855
 48 O     0.00000   -0.00169    1.35270
 49 Sn   -0.00000    0.00446   -2.22060
 50 Sn    0.00000   -0.01337    1.61129
 51 O    -2.41192    0.02554   -0.78272
 52 O     2.41192    0.02554   -0.78272
 53 O    -0.00000    0.01427   -0.12507
 54 O    -0.00000    0.01219    0.17848
 55 Sn    0.00000   -0.02215    0.93907
 56 Sn    0.00000   -0.10359    0.38441
 57 O    -0.96564   -0.03303   -0.05822
 58 O     0.96564   -0.03303   -0.05822
 59 O    -0.00000    0.01013   -0.53568
 60 O     0.00000   -0.00071    0.06958
 61 Sn   -0.00000    0.00460   -0.15945
 62 Sn    0.00000   -0.01044   -0.07725
 63 O     0.03022    0.00332    0.03270
 64 O    -0.03022    0.00332    0.03270
 65 O     0.00000   -0.03642    0.20067
 66 O     0.00000   -0.06139    0.00517
 67 Sn    0.00000   -0.09780    0.20741
 68 Sn   -0.00000    0.37989   -0.21812
 69 O    -0.48595   -0.56494    0.40561
 70 O     0.48595   -0.56494    0.40561
 71 O     0.00000   -0.08930   -0.15067
 72 N    -0.00000    1.84674   -0.96298
 73 N     0.00000   -0.56158    0.38113
 74 O    -0.00000    0.60597   -0.36689
 75 O     0.00000   -1.83322    0.93277

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    3.321903   24.983797    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.915285   26.363848    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.619168   27.330876    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.626645   24.703578    ( 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  10:47:54  -3.03   +inf  -457.909665    3      1      
iter:   2  10:49:53  -3.59  -3.16  -457.867287    4      1      
iter:   3  10:51:52  -3.99  -2.96  -457.885256    4      1      
iter:   4  10:53:52  -4.20  -3.42  -457.874471    3      1      
iter:   5  10:55:52  -4.32  -3.73  -457.874924    2      1      
iter:   6  10:57:51  -4.34  -3.93  -457.875402    2      1      
iter:   7  10:59:51  -4.72  -3.92  -457.874165    3      1      
iter:   8  11:01:50  -5.00  -4.08  -457.872752    3      1      
iter:   9  11:03:50  -5.13  -4.32  -457.873694    2      1      
iter:  10  11:05:50  -5.32  -4.44  -457.872831    3      1      
iter:  11  11:07:49  -6.09  -4.54  -457.873230    2      1      
iter:  12  11:09:49  -6.48  -4.67  -457.873149    2      1      
iter:  13  11:11:45  -6.75  -4.71  -457.873518    2      1      
iter:  14  11:13:40  -6.80  -4.77  -457.873344    2      1      
iter:  15  11:15:35  -7.12  -5.03  -457.873274    2      1      
iter:  16  11:17:21  -7.62  -5.20  -457.873249    2      1      

Converged after 16 iterations.

Dipole moment: (-61.849494, -42.522806, -0.295507) |e|*Ang

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

Kinetic:       +806.113336
Potential:     -762.395633
External:        +0.000000
XC:            -521.217307
Entropy (-ST):   -0.494925
Local:          +19.873817
--------------------------
Free energy:   -458.120712
Extrapolated:  -457.873249

Fermi level: -6.75359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.96870    0.19906
  0   322     -6.83111    0.15214
  0   323     -6.74799    0.10800
  0   324     -6.64388    0.05562

  1   321     -6.97347    0.40006
  1   322     -6.83198    0.30511
  1   323     -6.74889    0.21700
  1   324     -6.30033    0.00473



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35171
  1 Sn   -0.00000    0.00147   -2.26443
  2 Sn   -0.00000    0.01379    1.61404
  3 O    -2.38997   -0.00033   -0.76353
  4 O     2.38997   -0.00033   -0.76353
  5 O     0.00000   -0.01521   -0.13021
  6 O     0.00000   -0.01478    0.17713
  7 Sn    0.00000   -0.00192    0.90630
  8 Sn   -0.00000    0.13663    0.43681
  9 O    -0.91978    0.01497   -0.01668
 10 O     0.91978    0.01497   -0.01668
 11 O    -0.00000    0.01804   -0.52499
 12 O    -0.00000    0.00240    0.07253
 13 Sn   -0.00000    0.01935   -0.11851
 14 Sn   -0.00000    0.00817   -0.03420
 15 O     0.02899   -0.00114    0.01904
 16 O    -0.02899   -0.00114    0.01904
 17 O    -0.00000    0.02307    0.13679
 18 O    -0.00000    0.03436   -0.01001
 19 Sn   -0.00000    0.03889    0.25551
 20 Sn    0.00000   -0.07813   -0.39152
 21 O    -0.13047    0.04390    0.09942
 22 O     0.13047    0.04390    0.09942
 23 O    -0.00000    0.06071   -0.11342
 24 O    -0.00000    0.00004    1.30868
 25 Sn    0.00000   -0.00592   -2.21766
 26 Sn    0.00000   -0.00058    1.58907
 27 O    -2.41218   -0.02531   -0.78354
 28 O     2.41218   -0.02531   -0.78354
 29 O    -0.00000    0.00160   -0.19362
 30 O    -0.00000    0.00193    0.20408
 31 Sn   -0.00000    0.02236    0.93870
 32 Sn    0.00000   -0.02330    0.59374
 33 O    -0.95733    0.03166   -0.07237
 34 O     0.95733    0.03166   -0.07237
 35 O    -0.00000    0.01032   -0.52388
 36 O     0.00000   -0.00141    0.05931
 37 Sn    0.00000   -0.00584   -0.13704
 38 Sn   -0.00000    0.01157   -0.04574
 39 O     0.03987   -0.00462    0.02456
 40 O    -0.03987   -0.00462    0.02456
 41 O    -0.00000    0.00301    0.17036
 42 O    -0.00000    0.01479   -0.04006
 43 Sn   -0.00000    0.05936    0.15223
 44 Sn    0.00000   -0.18395   -0.99310
 45 O    -0.30540    0.42211    0.10601
 46 O     0.30540    0.42211    0.10601
 47 O    -0.00000    0.03015   -0.15886
 48 O     0.00000   -0.00169    1.35264
 49 Sn   -0.00000    0.00446   -2.21945
 50 Sn    0.00000   -0.01337    1.61234
 51 O    -2.41198    0.02555   -0.78316
 52 O     2.41198    0.02555   -0.78316
 53 O    -0.00000    0.01427   -0.12647
 54 O    -0.00000    0.01219    0.17693
 55 Sn    0.00000   -0.02218    0.94088
 56 Sn    0.00000   -0.10362    0.38678
 57 O    -0.96559   -0.03298   -0.05896
 58 O     0.96559   -0.03298   -0.05896
 59 O    -0.00000    0.01015   -0.53723
 60 O     0.00000   -0.00067    0.06781
 61 Sn   -0.00000    0.00358   -0.15569
 62 Sn    0.00000   -0.01060   -0.07570
 63 O     0.02949    0.00361    0.03198
 64 O    -0.02949    0.00361    0.03198
 65 O     0.00000   -0.03589    0.19817
 66 O     0.00000   -0.06082    0.00587
 67 Sn    0.00000   -0.09905    0.20585
 68 Sn   -0.00000    0.37539   -0.21310
 69 O    -0.48279   -0.56156    0.40212
 70 O     0.48279   -0.56156    0.40212
 71 O     0.00000   -0.08802   -0.14914
 72 N    -0.00000    1.67526   -0.93059
 73 N     0.00000   -0.53389    0.24040
 74 O    -0.00000    0.63544   -0.27274
 75 O     0.00000   -1.72656    0.90757

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    3.316274   24.988642    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.925228   26.357370    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.625647   27.327518    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.624773   24.705033    ( 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  11:21:19  -3.14   +inf  -457.919135    3      1      
iter:   2  11:23:19  -3.57  -3.03  -457.866505    5      1      
iter:   3  11:25:18  -4.00  -2.81  -457.877784    4      1      
iter:   4  11:27:18  -4.36  -3.33  -457.863285    4      1      
iter:   5  11:29:18  -4.50  -3.79  -457.861387    3      1      
iter:   6  11:31:17  -4.51  -3.85  -457.864170    3      1      
iter:   7  11:33:16  -4.71  -3.86  -457.860563    3      1      
iter:   8  11:35:15  -5.07  -4.01  -457.861412    3      1      
iter:   9  11:37:14  -5.38  -4.22  -457.860961    3      1      
iter:  10  11:39:13  -5.34  -4.47  -457.861003    2      1      
iter:  11  11:41:11  -6.02  -4.65  -457.861236    2      1      
iter:  12  11:43:10  -6.39  -4.79  -457.861209    2      1      
iter:  13  11:45:10  -6.74  -4.84  -457.861172    2      1      
iter:  14  11:46:56  -6.86  -4.96  -457.861297    2      1      
iter:  15  11:48:36  -7.33  -5.03  -457.861030    2      1      
iter:  16  11:50:15  -7.78  -5.10  -457.861123    2      1      

Converged after 16 iterations.

Dipole moment: (-61.848699, -42.524179, -0.307491) |e|*Ang

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

Kinetic:       +806.097128
Potential:     -762.286994
External:        +0.000000
XC:            -521.299171
Entropy (-ST):   -0.498965
Local:          +19.877397
--------------------------
Free energy:   -458.110606
Extrapolated:  -457.861123

Fermi level: -6.76386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.97631    0.19850
  0   322     -6.83489    0.14899
  0   323     -6.76496    0.11172
  0   324     -6.65309    0.05518

  1   321     -6.98114    0.39901
  1   322     -6.83555    0.29863
  1   323     -6.76597    0.22457
  1   324     -6.30982    0.00469



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.35113
  1 Sn   -0.00000    0.00148   -2.26334
  2 Sn   -0.00000    0.01379    1.61513
  3 O    -2.38995   -0.00033   -0.76357
  4 O     2.38995   -0.00033   -0.76357
  5 O     0.00000   -0.01522   -0.13090
  6 O     0.00000   -0.01479    0.17606
  7 Sn    0.00000   -0.00190    0.90787
  8 Sn   -0.00000    0.13669    0.43912
  9 O    -0.91968    0.01494   -0.01720
 10 O     0.91968    0.01494   -0.01720
 11 O    -0.00000    0.01798   -0.52623
 12 O    -0.00000    0.00234    0.07062
 13 Sn   -0.00000    0.01995   -0.11543
 14 Sn   -0.00000    0.00849   -0.03219
 15 O     0.02846   -0.00135    0.01851
 16 O    -0.02846   -0.00135    0.01851
 17 O    -0.00000    0.02163    0.13267
 18 O    -0.00000    0.03262   -0.01020
 19 Sn   -0.00000    0.03991    0.25169
 20 Sn    0.00000   -0.06452   -0.37853
 21 O    -0.12893    0.04293    0.09928
 22 O     0.12893    0.04293    0.09928
 23 O    -0.00000    0.05763   -0.11159
 24 O    -0.00000    0.00004    1.30809
 25 Sn    0.00000   -0.00592   -2.21657
 26 Sn    0.00000   -0.00058    1.59017
 27 O    -2.41215   -0.02530   -0.78358
 28 O     2.41215   -0.02530   -0.78358
 29 O    -0.00000    0.00161   -0.19432
 30 O    -0.00000    0.00194    0.20301
 31 Sn   -0.00000    0.02237    0.94029
 32 Sn    0.00000   -0.02334    0.59618
 33 O    -0.95718    0.03164   -0.07292
 34 O     0.95718    0.03164   -0.07292
 35 O    -0.00000    0.01036   -0.52514
 36 O     0.00000   -0.00138    0.05722
 37 Sn    0.00000   -0.00562   -0.13251
 38 Sn   -0.00000    0.01127   -0.04392
 39 O     0.03920   -0.00464    0.02378
 40 O    -0.03920   -0.00464    0.02378
 41 O    -0.00000    0.00407    0.16607
 42 O    -0.00000    0.01597   -0.04021
 43 Sn   -0.00000    0.05908    0.15153
 44 Sn    0.00000   -0.20533   -0.91584
 45 O    -0.29885    0.41623    0.09923
 46 O     0.29885    0.41623    0.09923
 47 O    -0.00000    0.03123   -0.15788
 48 O     0.00000   -0.00169    1.35206
 49 Sn   -0.00000    0.00446   -2.21836
 50 Sn    0.00000   -0.01337    1.61343
 51 O    -2.41195    0.02554   -0.78320
 52 O     2.41195    0.02554   -0.78320
 53 O    -0.00000    0.01428   -0.12716
 54 O    -0.00000    0.01220    0.17588
 55 Sn    0.00000   -0.02221    0.94243
 56 Sn    0.00000   -0.10364    0.38896
 57 O    -0.96547   -0.03292   -0.05950
 58 O     0.96547   -0.03292   -0.05950
 59 O    -0.00000    0.01017   -0.53844
 60 O     0.00000   -0.00066    0.06633
 61 Sn   -0.00000    0.00270   -0.15228
 62 Sn    0.00000   -0.01064   -0.07429
 63 O     0.02885    0.00385    0.03135
 64 O    -0.02885    0.00385    0.03135
 65 O     0.00000   -0.03539    0.19583
 66 O     0.00000   -0.06027    0.00634
 67 Sn    0.00000   -0.09976    0.20370
 68 Sn   -0.00000    0.37085   -0.20889
 69 O    -0.47982   -0.55804    0.39919
 70 O     0.47982   -0.55804    0.39919
 71 O     0.00000   -0.08681   -0.14700
 72 N    -0.00000    1.59366   -0.92104
 73 N     0.00000   -0.55635    0.06217
 74 O    -0.00000    0.73320   -0.16644
 75 O     0.00000   -1.63499    0.85206

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    3.302343   24.997392    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.950184   26.340791    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.646298   27.316055    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.619830   24.706322    ( 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  11:54:11  -2.34   +inf  -458.092793    3      1      
iter:   2  11:56:11  -2.71  -2.64  -458.020406    6      1      
iter:   3  11:58:10  -3.23  -2.48  -457.927962    4      1      
iter:   4  12:00:10  -3.62  -2.89  -457.869005    4      1      
iter:   5  12:02:09  -3.63  -3.18  -457.847730    4      1      
iter:   6  12:04:08  -3.94  -3.39  -457.851218    3      1      
iter:   7  12:06:07  -4.08  -3.49  -457.847184    3      1      
iter:   8  12:08:06  -4.14  -3.59  -457.844133    3      1      
iter:   9  12:10:06  -4.46  -3.80  -457.841297    3      1      
iter:  10  12:12:05  -4.67  -3.86  -457.842397    3      1      
iter:  11  12:14:05  -4.95  -4.16  -457.842544    2      1      
iter:  12  12:16:05  -5.26  -4.25  -457.843245    2      1      
iter:  13  12:18:05  -5.85  -4.34  -457.842880    2      1      
iter:  14  12:20:04  -5.95  -4.44  -457.842839    2      1      
iter:  15  12:22:03  -6.36  -4.59  -457.842771    2      1      
iter:  16  12:24:02  -6.51  -4.70  -457.842694    2      1      
iter:  17  12:25:57  -6.81  -4.84  -457.842706    2      1      
iter:  18  12:27:42  -7.21  -4.96  -457.842662    2      1      
iter:  19  12:29:22  -7.34  -5.14  -457.842786    2      1      
iter:  20  12:31:01  -7.73  -5.20  -457.842729    2      1      

Converged after 20 iterations.

Dipole moment: (-61.846618, -42.530307, -0.332458) |e|*Ang

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

Kinetic:       +806.158986
Potential:     -762.118245
External:        +0.000000
XC:            -521.513994
Entropy (-ST):   -0.506370
Local:          +19.883709
--------------------------
Free energy:   -458.095914
Extrapolated:  -457.842729

Fermi level: -6.78525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.99103    0.19705
  0   322     -6.84202    0.14183
  0   323     -6.80181    0.12029
  0   324     -6.67170    0.05403

  1   321     -6.99580    0.39620
  1   322     -6.84208    0.28372
  1   323     -6.80310    0.24201
  1   324     -6.32908    0.00459



Forces in eV/Ang:
  0 O    -0.00000    0.00160    1.35073
  1 Sn   -0.00000    0.00148   -2.26032
  2 Sn   -0.00000    0.01379    1.61779
  3 O    -2.39077   -0.00033   -0.76485
  4 O     2.39077   -0.00033   -0.76485
  5 O     0.00000   -0.01523   -0.13393
  6 O     0.00000   -0.01482    0.17255
  7 Sn    0.00000   -0.00185    0.91203
  8 Sn   -0.00000    0.13685    0.44477
  9 O    -0.91957    0.01486   -0.01880
 10 O     0.91957    0.01486   -0.01880
 11 O    -0.00000    0.01784   -0.52973
 12 O    -0.00000    0.00221    0.06585
 13 Sn   -0.00000    0.02142   -0.10825
 14 Sn   -0.00000    0.00924   -0.02713
 15 O     0.02688   -0.00182    0.01712
 16 O    -0.02688   -0.00182    0.01712
 17 O    -0.00000    0.01802    0.12271
 18 O    -0.00000    0.02800   -0.01031
 19 Sn   -0.00000    0.04177    0.24051
 20 Sn    0.00000   -0.03213   -0.35044
 21 O    -0.12483    0.04019    0.09896
 22 O     0.12483    0.04019    0.09896
 23 O    -0.00000    0.05018   -0.10666
 24 O    -0.00000    0.00004    1.30770
 25 Sn    0.00000   -0.00593   -2.21354
 26 Sn    0.00000   -0.00058    1.59283
 27 O    -2.41298   -0.02531   -0.78486
 28 O     2.41298   -0.02531   -0.78486
 29 O    -0.00000    0.00162   -0.19735
 30 O    -0.00000    0.00196    0.19950
 31 Sn   -0.00000    0.02239    0.94453
 32 Sn    0.00000   -0.02345    0.60214
 33 O    -0.95695    0.03161   -0.07461
 34 O     0.95695    0.03161   -0.07461
 35 O    -0.00000    0.01047   -0.52866
 36 O     0.00000   -0.00132    0.05188
 37 Sn    0.00000   -0.00508   -0.12173
 38 Sn   -0.00000    0.01063   -0.03936
 39 O     0.03721   -0.00461    0.02186
 40 O    -0.03721   -0.00461    0.02186
 41 O    -0.00000    0.00659    0.15578
 42 O    -0.00000    0.01879   -0.03911
 43 Sn   -0.00000    0.05846    0.14525
 44 Sn    0.00000   -0.25096   -0.73889
 45 O    -0.27786    0.39924    0.07755
 46 O     0.27786    0.39924    0.07755
 47 O    -0.00000    0.03402   -0.15590
 48 O     0.00000   -0.00169    1.35166
 49 Sn   -0.00000    0.00447   -2.21535
 50 Sn    0.00000   -0.01336    1.61608
 51 O    -2.41278    0.02555   -0.78449
 52 O     2.41278    0.02555   -0.78449
 53 O    -0.00000    0.01427   -0.13018
 54 O    -0.00000    0.01220    0.17239
 55 Sn    0.00000   -0.02227    0.94656
 56 Sn    0.00000   -0.10368    0.39426
 57 O    -0.96532   -0.03281   -0.06112
 58 O     0.96532   -0.03281   -0.06112
 59 O    -0.00000    0.01019   -0.54190
 60 O     0.00000   -0.00063    0.06252
 61 Sn   -0.00000    0.00051   -0.14390
 62 Sn    0.00000   -0.01078   -0.07058
 63 O     0.02693    0.00436    0.02984
 64 O    -0.02693    0.00436    0.02984
 65 O     0.00000   -0.03392    0.19013
 66 O     0.00000   -0.05853    0.00813
 67 Sn    0.00000   -0.10123    0.19685
 68 Sn   -0.00000    0.35829   -0.20026
 69 O    -0.47106   -0.54756    0.39124
 70 O     0.47106   -0.54756    0.39124
 71 O     0.00000   -0.08380   -0.14177
 72 N    -0.00000    1.26832   -0.80100
 73 N     0.00000   -0.56856   -0.25164
 74 O    -0.00000    0.79494    0.09040
 75 O     0.00000   -1.38310    0.69549

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    3.287192   24.996598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.974014   26.322091    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.667388   27.302454    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.610925   24.703310    ( 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  12:34:58  -2.32   +inf  -458.093680    3      1      
iter:   2  12:36:56  -2.66  -2.63  -458.041533    6      1      
iter:   3  12:38:56  -3.20  -2.47  -457.921575    4      1      
iter:   4  12:40:56  -3.67  -2.90  -457.868739    4      1      
iter:   5  12:42:55  -3.69  -3.18  -457.847090    4      1      
iter:   6  12:44:53  -3.95  -3.48  -457.848568    3      1      
iter:   7  12:46:52  -4.19  -3.57  -457.846015    3      1      
iter:   8  12:48:51  -4.42  -3.66  -457.843105    3      1      
iter:   9  12:50:50  -4.61  -3.83  -457.840915    3      1      
iter:  10  12:52:50  -4.85  -3.95  -457.843471    2      1      
iter:  11  12:54:49  -4.99  -4.16  -457.842563    3      1      
iter:  12  12:56:49  -5.51  -4.34  -457.842882    2      1      
iter:  13  12:58:48  -6.02  -4.38  -457.842696    2      1      
iter:  14  13:00:47  -6.31  -4.49  -457.842878    2      1      
iter:  15  13:02:46  -6.30  -4.59  -457.842499    2      1      
iter:  16  13:04:45  -6.83  -4.72  -457.842518    2      1      
iter:  17  13:06:25  -7.15  -4.87  -457.842589    2      1      
iter:  18  13:08:04  -7.27  -4.96  -457.842571    2      1      
iter:  19  13:09:43  -7.33  -5.16  -457.842704    2      1      
iter:  20  13:11:23  -7.76  -5.26  -457.842618    2      1      

Converged after 20 iterations.

Dipole moment: (-61.844774, -42.539060, -0.344043) |e|*Ang

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

Kinetic:       +806.229437
Potential:     -761.993368
External:        +0.000000
XC:            -521.715311
Entropy (-ST):   -0.509958
Local:          +19.891602
--------------------------
Free energy:   -458.097597
Extrapolated:  -457.842618

Fermi level: -6.79550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.99585    0.19581
  0   322     -6.83858    0.13468
  0   323     -6.82713    0.12854
  0   324     -6.67974    0.05313

  1   321     -7.00045    0.39373
  1   322     -6.83795    0.26870
  1   323     -6.82872    0.25879
  1   324     -6.33771    0.00452



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34988
  1 Sn   -0.00000    0.00149   -2.25787
  2 Sn   -0.00000    0.01379    1.62047
  3 O    -2.39053   -0.00034   -0.76564
  4 O     2.39053   -0.00034   -0.76564
  5 O     0.00000   -0.01526   -0.13643
  6 O     0.00000   -0.01485    0.16988
  7 Sn    0.00000   -0.00181    0.91540
  8 Sn   -0.00000    0.13698    0.44966
  9 O    -0.91952    0.01479   -0.02012
 10 O     0.91952    0.01479   -0.02012
 11 O    -0.00000    0.01772   -0.53262
 12 O    -0.00000    0.00208    0.06171
 13 Sn   -0.00000    0.02276   -0.10199
 14 Sn   -0.00000    0.00988   -0.02269
 15 O     0.02570   -0.00226    0.01579
 16 O    -0.02570   -0.00226    0.01579
 17 O    -0.00000    0.01473    0.11393
 18 O    -0.00000    0.02376   -0.01074
 19 Sn   -0.00000    0.04313    0.22971
 20 Sn    0.00000   -0.00280   -0.32829
 21 O    -0.12174    0.03779    0.09908
 22 O     0.12174    0.03779    0.09908
 23 O    -0.00000    0.04388   -0.10096
 24 O    -0.00000    0.00004    1.30684
 25 Sn    0.00000   -0.00593   -2.21108
 26 Sn    0.00000   -0.00058    1.59551
 27 O    -2.41274   -0.02531   -0.78566
 28 O     2.41274   -0.02531   -0.78566
 29 O    -0.00000    0.00163   -0.19987
 30 O    -0.00000    0.00198    0.19682
 31 Sn   -0.00000    0.02240    0.94799
 32 Sn    0.00000   -0.02353    0.60729
 33 O    -0.95680    0.03157   -0.07599
 34 O     0.95680    0.03157   -0.07599
 35 O    -0.00000    0.01056   -0.53157
 36 O     0.00000   -0.00126    0.04728
 37 Sn    0.00000   -0.00456   -0.11257
 38 Sn   -0.00000    0.01008   -0.03568
 39 O     0.03564   -0.00460    0.02003
 40 O    -0.03564   -0.00460    0.02003
 41 O    -0.00000    0.00879    0.14617
 42 O    -0.00000    0.02130   -0.03828
 43 Sn   -0.00000    0.05689    0.13762
 44 Sn    0.00000   -0.28975   -0.60019
 45 O    -0.25757    0.38149    0.05690
 46 O     0.25757    0.38149    0.05690
 47 O    -0.00000    0.03585   -0.15202
 48 O     0.00000   -0.00170    1.35082
 49 Sn   -0.00000    0.00446   -2.21290
 50 Sn    0.00000   -0.01337    1.61875
 51 O    -2.41254    0.02555   -0.78528
 52 O     2.41254    0.02555   -0.78528
 53 O    -0.00000    0.01428   -0.13267
 54 O    -0.00000    0.01221    0.16974
 55 Sn    0.00000   -0.02232    0.94997
 56 Sn    0.00000   -0.10373    0.39882
 57 O    -0.96523   -0.03270   -0.06245
 58 O     0.96523   -0.03270   -0.06245
 59 O    -0.00000    0.01021   -0.54476
 60 O     0.00000   -0.00060    0.05920
 61 Sn    0.00000   -0.00154   -0.13656
 62 Sn    0.00000   -0.01091   -0.06736
 63 O     0.02544    0.00484    0.02840
 64 O    -0.02544    0.00484    0.02840
 65 O     0.00000   -0.03255    0.18538
 66 O     0.00000   -0.05693    0.00966
 67 Sn    0.00000   -0.10113    0.18894
 68 Sn   -0.00000    0.34701   -0.19534
 69 O    -0.46285   -0.53645    0.38447
 70 O     0.46285   -0.53645    0.38447
 71 O     0.00000   -0.08091   -0.13647
 72 N    -0.00000    1.05622   -0.56569
 73 N     0.00000   -0.43702   -0.47427
 74 O    -0.00000    0.69703    0.23636
 75 O     0.00000   -1.13195    0.47054

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    3.283975   24.993415    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.976438   26.317324    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.667749   27.303244    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.606174   24.702118    ( 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  13:15:19  -3.67   +inf  -457.844126    3      1      
iter:   2  13:17:19  -4.38  -3.75  -457.853593    3      1      
iter:   3  13:19:19  -4.85  -3.74  -457.845486    3      1      
iter:   4  13:21:18  -5.12  -4.02  -457.848786    3      1      
iter:   5  13:23:17  -5.43  -4.10  -457.847791    3      1      
iter:   6  13:25:16  -5.59  -4.23  -457.847309    3      1      
iter:   7  13:27:16  -5.53  -4.48  -457.847088    2      1      
iter:   8  13:29:14  -5.92  -4.73  -457.847069    2      1      
iter:   9  13:31:13  -6.26  -4.90  -457.846920    2      1      
iter:  10  13:33:12  -6.62  -5.03  -457.847079    2      1      
iter:  11  13:35:12  -6.76  -5.11  -457.846802    2      1      
iter:  12  13:37:08  -7.31  -5.06  -457.846987    2      1      
iter:  13  13:38:55  -7.85  -5.26  -457.846986    2      1      

Converged after 13 iterations.

Dipole moment: (-61.844655, -42.539247, -0.348084) |e|*Ang

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

Kinetic:       +806.034795
Potential:     -761.811374
External:        +0.000000
XC:            -521.705215
Entropy (-ST):   -0.509920
Local:          +19.889767
--------------------------
Free energy:   -458.101946
Extrapolated:  -457.846986

Fermi level: -6.79896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.99893    0.19573
  0   322     -6.83925    0.13320
  0   323     -6.83356    0.13015
  0   324     -6.68291    0.05302

  1   321     -7.00351    0.39355
  1   322     -6.83847    0.26556
  1   323     -6.83521    0.26206
  1   324     -6.34096    0.00451



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34946
  1 Sn   -0.00000    0.00149   -2.25713
  2 Sn   -0.00000    0.01380    1.62081
  3 O    -2.39002   -0.00034   -0.76541
  4 O     2.39002   -0.00034   -0.76541
  5 O     0.00000   -0.01526   -0.13656
  6 O     0.00000   -0.01486    0.16975
  7 Sn    0.00000   -0.00179    0.91562
  8 Sn   -0.00000    0.13699    0.45010
  9 O    -0.91955    0.01478   -0.02024
 10 O     0.91955    0.01478   -0.02024
 11 O    -0.00000    0.01771   -0.53290
 12 O    -0.00000    0.00205    0.06127
 13 Sn   -0.00000    0.02299   -0.10171
 14 Sn   -0.00000    0.01000   -0.02231
 15 O     0.02570   -0.00236    0.01550
 16 O    -0.02570   -0.00236    0.01550
 17 O    -0.00000    0.01442    0.11299
 18 O    -0.00000    0.02348   -0.01103
 19 Sn   -0.00000    0.04333    0.22891
 20 Sn    0.00000   -0.00005   -0.32697
 21 O    -0.12171    0.03730    0.09874
 22 O     0.12171    0.03730    0.09874
 23 O    -0.00000    0.04310   -0.10073
 24 O    -0.00000    0.00004    1.30642
 25 Sn    0.00000   -0.00593   -2.21033
 26 Sn    0.00000   -0.00058    1.59584
 27 O    -2.41223   -0.02531   -0.78542
 28 O     2.41223   -0.02531   -0.78542
 29 O    -0.00000    0.00163   -0.20000
 30 O    -0.00000    0.00198    0.19668
 31 Sn   -0.00000    0.02239    0.94821
 32 Sn    0.00000   -0.02354    0.60775
 33 O    -0.95681    0.03156   -0.07612
 34 O     0.95681    0.03156   -0.07612
 35 O    -0.00000    0.01058   -0.53182
 36 O     0.00000   -0.00124    0.04684
 37 Sn    0.00000   -0.00454   -0.11199
 38 Sn   -0.00000    0.00997   -0.03543
 39 O     0.03563   -0.00461    0.01965
 40 O    -0.03563   -0.00461    0.01965
 41 O    -0.00000    0.00917    0.14510
 42 O    -0.00000    0.02174   -0.03868
 43 Sn   -0.00000    0.05644    0.13656
 44 Sn    0.00000   -0.29366   -0.59470
 45 O    -0.25499    0.37943    0.05338
 46 O     0.25499    0.37943    0.05338
 47 O    -0.00000    0.03619   -0.15130
 48 O     0.00000   -0.00169    1.35039
 49 Sn   -0.00000    0.00446   -2.21215
 50 Sn    0.00000   -0.01337    1.61908
 51 O    -2.41202    0.02555   -0.78504
 52 O     2.41202    0.02555   -0.78504
 53 O    -0.00000    0.01429   -0.13280
 54 O    -0.00000    0.01221    0.16961
 55 Sn    0.00000   -0.02232    0.95018
 56 Sn    0.00000   -0.10372    0.39920
 57 O    -0.96526   -0.03269   -0.06257
 58 O     0.96526   -0.03269   -0.06257
 59 O    -0.00000    0.01020   -0.54502
 60 O     0.00000   -0.00060    0.05890
 61 Sn    0.00000   -0.00181   -0.13630
 62 Sn    0.00000   -0.01092   -0.06725
 63 O     0.02543    0.00496    0.02812
 64 O    -0.02543    0.00496    0.02812
 65 O     0.00000   -0.03259    0.18512
 66 O     0.00000   -0.05708    0.00972
 67 Sn    0.00000   -0.10096    0.18848
 68 Sn   -0.00000    0.34696   -0.19549
 69 O    -0.46302   -0.53598    0.38470
 70 O     0.46302   -0.53598    0.38470
 71 O     0.00000   -0.08071   -0.13625
 72 N    -0.00000    1.01430   -0.42241
 73 N     0.00000   -0.32545   -0.41407
 74 O    -0.00000    0.56286    0.05964
 75 O     0.00000   -1.04753    0.41083

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    3.277269   24.987658    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.982782   26.304845    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.667348   27.302391    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.593887   24.699080    ( 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  13:43:29  -2.92   +inf  -457.918938    4      1      
iter:   2  13:45:29  -3.46  -2.97  -457.872287    5      1      
iter:   3  13:47:28  -3.91  -2.76  -457.865534    4      1      
iter:   4  13:49:25  -4.32  -3.42  -457.858562    3      1      
iter:   5  13:51:19  -4.62  -3.77  -457.858271    3      1      
iter:   6  13:53:16  -4.62  -3.82  -457.863017    3      1      
iter:   7  13:55:11  -4.69  -3.54  -457.856829    3      1      
iter:   8  13:57:07  -5.11  -4.02  -457.855106    3      1      
iter:   9  13:59:02  -5.47  -4.35  -457.855599    2      1      
iter:  10  14:00:58  -5.66  -4.45  -457.854777    3      1      
iter:  11  14:02:54  -6.24  -4.52  -457.855213    2      1      
iter:  12  14:04:49  -6.29  -4.72  -457.855340    2      1      
iter:  13  14:06:43  -6.76  -4.82  -457.855127    2      1      
iter:  14  14:08:36  -7.12  -4.86  -457.855445    2      1      
iter:  15  14:10:30  -7.18  -4.90  -457.855285    2      1      
iter:  16  14:12:24  -7.31  -5.17  -457.855274    2      1      
iter:  17  14:14:15  -8.11  -5.29  -457.855275    2      1      

Converged after 17 iterations.

Dipole moment: (-61.844341, -42.540806, -0.353240) |e|*Ang

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

Kinetic:       +806.041620
Potential:     -761.732282
External:        +0.000000
XC:            -521.805037
Entropy (-ST):   -0.509123
Local:          +19.894985
--------------------------
Free energy:   -458.109836
Extrapolated:  -457.855275

Fermi level: -6.80319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.00223    0.19551
  0   322     -6.84536    0.13420
  0   323     -6.83640    0.12939
  0   324     -6.68685    0.05290

  1   321     -7.00668    0.39307
  1   322     -6.84715    0.27030
  1   323     -6.83515    0.25744
  1   324     -6.34511    0.00451



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34958
  1 Sn   -0.00000    0.00149   -2.25724
  2 Sn   -0.00000    0.01380    1.62094
  3 O    -2.38991   -0.00034   -0.76548
  4 O     2.38991   -0.00034   -0.76548
  5 O     0.00000   -0.01527   -0.13709
  6 O     0.00000   -0.01487    0.16911
  7 Sn    0.00000   -0.00177    0.91626
  8 Sn   -0.00000    0.13704    0.45119
  9 O    -0.91954    0.01475   -0.02049
 10 O     0.91954    0.01475   -0.02049
 11 O    -0.00000    0.01766   -0.53344
 12 O    -0.00000    0.00202    0.06039
 13 Sn   -0.00000    0.02369   -0.10037
 14 Sn   -0.00000    0.01023   -0.02125
 15 O     0.02548   -0.00257    0.01550
 16 O    -0.02548   -0.00257    0.01550
 17 O    -0.00000    0.01356    0.11088
 18 O    -0.00000    0.02226   -0.01126
 19 Sn   -0.00000    0.04389    0.22689
 20 Sn   -0.00000    0.00702   -0.32109
 21 O    -0.12086    0.03609    0.09909
 22 O     0.12086    0.03609    0.09909
 23 O    -0.00000    0.04193   -0.09921
 24 O    -0.00000    0.00004    1.30654
 25 Sn    0.00000   -0.00594   -2.21043
 26 Sn    0.00000   -0.00058    1.59598
 27 O    -2.41212   -0.02531   -0.78549
 28 O     2.41212   -0.02531   -0.78549
 29 O    -0.00000    0.00164   -0.20054
 30 O    -0.00000    0.00199    0.19604
 31 Sn   -0.00000    0.02239    0.94889
 32 Sn    0.00000   -0.02358    0.60886
 33 O    -0.95677    0.03156   -0.07639
 34 O     0.95677    0.03156   -0.07639
 35 O    -0.00000    0.01062   -0.53238
 36 O     0.00000   -0.00121    0.04589
 37 Sn    0.00000   -0.00461   -0.10982
 38 Sn   -0.00000    0.00972   -0.03444
 39 O     0.03529   -0.00453    0.01951
 40 O    -0.03529   -0.00453    0.01951
 41 O    -0.00000    0.01007    0.14363
 42 O    -0.00000    0.02295   -0.03810
 43 Sn   -0.00000    0.05667    0.13385
 44 Sn    0.00000   -0.30576   -0.58371
 45 O    -0.24768    0.37489    0.04579
 46 O     0.24768    0.37489    0.04579
 47 O    -0.00000    0.03658   -0.15078
 48 O     0.00000   -0.00169    1.35051
 49 Sn   -0.00000    0.00446   -2.21225
 50 Sn    0.00000   -0.01337    1.61921
 51 O    -2.41192    0.02555   -0.78511
 52 O     2.41192    0.02555   -0.78511
 53 O    -0.00000    0.01429   -0.13332
 54 O    -0.00000    0.01222    0.16897
 55 Sn    0.00000   -0.02234    0.95083
 56 Sn    0.00000   -0.10373    0.40013
 57 O    -0.96525   -0.03265   -0.06281
 58 O     0.96525   -0.03265   -0.06281
 59 O    -0.00000    0.01020   -0.54555
 60 O     0.00000   -0.00059    0.05838
 61 Sn    0.00000   -0.00252   -0.13489
 62 Sn    0.00000   -0.01092   -0.06685
 63 O     0.02514    0.00512    0.02818
 64 O    -0.02514    0.00512    0.02818
 65 O     0.00000   -0.03265    0.18505
 66 O     0.00000   -0.05718    0.01054
 67 Sn    0.00000   -0.10186    0.18681
 68 Sn   -0.00000    0.34753   -0.19620
 69 O    -0.46271   -0.53548    0.38601
 70 O     0.46271   -0.53548    0.38601
 71 O     0.00000   -0.08077   -0.13537
 72 N    -0.00000    0.77610   -0.28165
 73 N     0.00000   -0.21224   -0.20344
 74 O    -0.00000    0.37068   -0.18588
 75 O     0.00000   -0.73761    0.31787

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    3.276394   24.979113    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.980928   26.299281    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.661729   27.301812    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.587209   24.694951    ( 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  14:18:12  -3.25   +inf  -457.870011    3      1      
iter:   2  14:20:10  -3.98  -3.45  -457.854364    4      1      
iter:   3  14:22:09  -4.33  -3.52  -457.871230    3      1      
iter:   4  14:24:08  -4.63  -3.53  -457.861234    3      1      
iter:   5  14:26:07  -4.98  -3.97  -457.859893    3      1      
iter:   6  14:28:06  -5.13  -4.09  -457.859272    2      1      
iter:   7  14:30:06  -5.08  -4.20  -457.859457    3      1      
iter:   8  14:32:04  -5.31  -4.38  -457.859249    2      1      
iter:   9  14:34:04  -5.77  -4.50  -457.859808    2      1      
iter:  10  14:36:03  -5.90  -4.65  -457.859461    2      1      
iter:  11  14:38:02  -6.65  -4.82  -457.859343    2      1      
iter:  12  14:40:01  -6.96  -4.84  -457.859435    2      1      
iter:  13  14:41:56  -7.10  -4.92  -457.859418    2      1      
iter:  14  14:43:52  -7.13  -5.10  -457.859452    2      1      
iter:  15  14:45:46  -7.25  -5.21  -457.859449    2      1      
iter:  16  14:47:39  -7.95  -5.49  -457.859463    2      1      

Converged after 16 iterations.

Dipole moment: (-61.844701, -42.539114, -0.349349) |e|*Ang

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

Kinetic:       +806.114614
Potential:     -761.782341
External:        +0.000000
XC:            -521.832760
Entropy (-ST):   -0.508104
Local:          +19.895076
--------------------------
Free energy:   -458.113515
Extrapolated:  -457.859463

Fermi level: -6.79990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.00009    0.19578
  0   322     -6.84255    0.13445
  0   323     -6.83215    0.12887
  0   324     -6.68379    0.05299

  1   321     -7.00457    0.39360
  1   322     -6.84434    0.27080
  1   323     -6.83086    0.25635
  1   324     -6.34196    0.00451



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34943
  1 Sn   -0.00000    0.00149   -2.25713
  2 Sn   -0.00000    0.01380    1.62087
  3 O    -2.38995   -0.00034   -0.76532
  4 O     2.38995   -0.00034   -0.76532
  5 O     0.00000   -0.01527   -0.13656
  6 O     0.00000   -0.01487    0.16974
  7 Sn    0.00000   -0.00177    0.91578
  8 Sn   -0.00000    0.13702    0.45032
  9 O    -0.91956    0.01474   -0.02018
 10 O     0.91956    0.01474   -0.02018
 11 O    -0.00000    0.01766   -0.53293
 12 O    -0.00000    0.00201    0.06100
 13 Sn   -0.00000    0.02384   -0.10160
 14 Sn   -0.00000    0.01025   -0.02170
 15 O     0.02573   -0.00265    0.01567
 16 O    -0.02573   -0.00265    0.01567
 17 O    -0.00000    0.01384    0.11180
 18 O    -0.00000    0.02243   -0.01120
 19 Sn   -0.00000    0.04447    0.22846
 20 Sn   -0.00000    0.00483   -0.32340
 21 O    -0.12175    0.03628    0.09919
 22 O     0.12175    0.03628    0.09919
 23 O    -0.00000    0.04303   -0.09960
 24 O    -0.00000    0.00004    1.30639
 25 Sn    0.00000   -0.00593   -2.21033
 26 Sn    0.00000   -0.00059    1.59591
 27 O    -2.41215   -0.02531   -0.78534
 28 O     2.41215   -0.02531   -0.78534
 29 O    -0.00000    0.00164   -0.20000
 30 O    -0.00000    0.00200    0.19668
 31 Sn   -0.00000    0.02239    0.94839
 32 Sn    0.00000   -0.02360    0.60791
 33 O    -0.95680    0.03158   -0.07609
 34 O     0.95680    0.03158   -0.07609
 35 O    -0.00000    0.01064   -0.53188
 36 O     0.00000   -0.00119    0.04676
 37 Sn    0.00000   -0.00496   -0.11109
 38 Sn   -0.00000    0.00957   -0.03483
 39 O     0.03561   -0.00451    0.01967
 40 O    -0.03561   -0.00451    0.01967
 41 O    -0.00000    0.01015    0.14487
 42 O    -0.00000    0.02327   -0.03853
 43 Sn   -0.00000    0.05682    0.13441
 44 Sn    0.00000   -0.29942   -0.63202
 45 O    -0.24901    0.37764    0.04567
 46 O     0.24901    0.37764    0.04567
 47 O    -0.00000    0.03616   -0.15012
 48 O     0.00000   -0.00169    1.35037
 49 Sn   -0.00000    0.00446   -2.21216
 50 Sn    0.00000   -0.01337    1.61914
 51 O    -2.41195    0.02555   -0.78496
 52 O     2.41195    0.02555   -0.78496
 53 O    -0.00000    0.01428   -0.13279
 54 O    -0.00000    0.01221    0.16961
 55 Sn    0.00000   -0.02235    0.95031
 56 Sn    0.00000   -0.10370    0.39924
 57 O    -0.96528   -0.03266   -0.06251
 58 O     0.96528   -0.03266   -0.06251
 59 O    -0.00000    0.01019   -0.54502
 60 O     0.00000   -0.00060    0.05916
 61 Sn    0.00000   -0.00231   -0.13669
 62 Sn    0.00000   -0.01079   -0.06767
 63 O     0.02548    0.00518    0.02834
 64 O    -0.02548    0.00518    0.02834
 65 O     0.00000   -0.03312    0.18638
 66 O     0.00000   -0.05775    0.01036
 67 Sn    0.00000   -0.10269    0.18818
 68 Sn   -0.00000    0.35120   -0.19821
 69 O    -0.46625   -0.53917    0.38965
 70 O     0.46625   -0.53917    0.38965
 71 O     0.00000   -0.08158   -0.13599
 72 N    -0.00000    0.66763   -0.14651
 73 N     0.00000   -0.21087   -0.07371
 74 O    -0.00000    0.32718   -0.34507
 75 O     0.00000   -0.59015    0.29828

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    3.269207   24.974808    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.987082   26.283832    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.662942   27.293759    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.578226   24.691220    ( 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  14:52:41  -2.87   +inf  -458.009394    3      1      
iter:   2  14:54:39  -3.08  -2.75  -457.964946    5      1      
iter:   3  14:56:37  -3.58  -2.55  -457.897837    4      1      
iter:   4  14:58:37  -4.22  -3.10  -457.874916    4      1      
iter:   5  15:00:38  -4.28  -3.41  -457.865101    3      1      
iter:   6  15:02:38  -4.34  -3.79  -457.865934    3      1      
iter:   7  15:04:37  -5.04  -3.84  -457.865027    2      1      
iter:   8  15:06:36  -5.30  -3.88  -457.863991    3      1      
iter:   9  15:08:36  -5.27  -4.07  -457.862638    3      1      
iter:  10  15:10:36  -5.49  -4.31  -457.862600    2      1      
iter:  11  15:12:35  -5.89  -4.44  -457.863277    2      1      
iter:  12  15:14:28  -6.29  -4.61  -457.862971    2      1      
iter:  13  15:16:22  -6.75  -4.68  -457.863228    2      1      
iter:  14  15:18:15  -6.83  -4.78  -457.863159    2      1      
iter:  15  15:20:07  -7.23  -4.97  -457.862950    2      1      
iter:  16  15:22:00  -7.63  -5.06  -457.863033    2      1      

Converged after 16 iterations.

Dipole moment: (-61.843867, -42.543385, -0.355476) |e|*Ang

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

Kinetic:       +806.374711
Potential:     -761.881296
External:        +0.000000
XC:            -522.000484
Entropy (-ST):   -0.507558
Local:          +19.897814
--------------------------
Free energy:   -458.116813
Extrapolated:  -457.863033

Fermi level: -6.80539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.00324    0.19523
  0   322     -6.85639    0.13885
  0   323     -6.83073    0.12512
  0   324     -6.68829    0.05260

  1   321     -7.00765    0.39251
  1   322     -6.85836    0.27974
  1   323     -6.82897    0.24830
  1   324     -6.34680    0.00449



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34915
  1 Sn   -0.00000    0.00150   -2.25693
  2 Sn   -0.00000    0.01380    1.62127
  3 O    -2.39030   -0.00034   -0.76590
  4 O     2.39030   -0.00034   -0.76590
  5 O     0.00000   -0.01527   -0.13774
  6 O     0.00000   -0.01489    0.16807
  7 Sn    0.00000   -0.00174    0.91718
  8 Sn   -0.00000    0.13711    0.45277
  9 O    -0.91951    0.01470   -0.02095
 10 O     0.91951    0.01470   -0.02095
 11 O    -0.00000    0.01761   -0.53432
 12 O    -0.00000    0.00196    0.05905
 13 Sn   -0.00000    0.02472   -0.09859
 14 Sn   -0.00000    0.01054   -0.01980
 15 O     0.02511   -0.00288    0.01521
 16 O    -0.02511   -0.00288    0.01521
 17 O    -0.00000    0.01228    0.10785
 18 O    -0.00000    0.02047   -0.01109
 19 Sn   -0.00000    0.04465    0.22328
 20 Sn   -0.00000    0.01699   -0.31410
 21 O    -0.11976    0.03442    0.09979
 22 O     0.11976    0.03442    0.09979
 23 O    -0.00000    0.04016   -0.09602
 24 O    -0.00000    0.00004    1.30611
 25 Sn    0.00000   -0.00594   -2.21012
 26 Sn    0.00000   -0.00059    1.59631
 27 O    -2.41251   -0.02531   -0.78591
 28 O     2.41251   -0.02531   -0.78591
 29 O    -0.00000    0.00165   -0.20118
 30 O    -0.00000    0.00201    0.19500
 31 Sn   -0.00000    0.02239    0.94988
 32 Sn    0.00000   -0.02365    0.61043
 33 O    -0.95670    0.03156   -0.07687
 34 O     0.95670    0.03156   -0.07687
 35 O    -0.00000    0.01069   -0.53325
 36 O     0.00000   -0.00116    0.04457
 37 Sn    0.00000   -0.00484   -0.10699
 38 Sn   -0.00000    0.00934   -0.03335
 39 O     0.03480   -0.00443    0.01897
 40 O    -0.03480   -0.00443    0.01897
 41 O    -0.00000    0.01142    0.14097
 42 O    -0.00000    0.02476   -0.03740
 43 Sn   -0.00000    0.05570    0.12691
 44 Sn    0.00000   -0.31541   -0.58779
 45 O    -0.23348    0.36810    0.03029
 46 O     0.23348    0.36810    0.03029
 47 O    -0.00000    0.03745   -0.14892
 48 O     0.00000   -0.00169    1.35008
 49 Sn   -0.00000    0.00446   -2.21195
 50 Sn    0.00000   -0.01337    1.61953
 51 O    -2.41230    0.02555   -0.78553
 52 O     2.41230    0.02555   -0.78553
 53 O    -0.00000    0.01428   -0.13397
 54 O    -0.00000    0.01222    0.16794
 55 Sn    0.00000   -0.02237    0.95177
 56 Sn    0.00000   -0.10374    0.40147
 57 O    -0.96522   -0.03260   -0.06326
 58 O     0.96522   -0.03260   -0.06326
 59 O    -0.00000    0.01019   -0.54640
 60 O     0.00000   -0.00061    0.05759
 61 Sn    0.00000   -0.00344   -0.13318
 62 Sn    0.00000   -0.01088   -0.06641
 63 O     0.02472    0.00536    0.02795
 64 O    -0.02472    0.00536    0.02795
 65 O     0.00000   -0.03268    0.18479
 66 O     0.00000   -0.05727    0.01178
 67 Sn    0.00000   -0.10224    0.18349
 68 Sn   -0.00000    0.34768   -0.19740
 69 O    -0.46224   -0.53414    0.38760
 70 O     0.46224   -0.53414    0.38760
 71 O     0.00000   -0.08061   -0.13354
 72 N    -0.00000    0.46055   -0.06919
 73 N     0.00000   -0.05607   -0.03007
 74 O    -0.00000    0.21225   -0.44567
 75 O     0.00000   -0.33047    0.16985

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                
       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    3.260205   24.965626    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.995416   26.263806    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.666723   27.279364    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.567961   24.683324    ( 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  15:28:55  -2.62   +inf  -458.113277    3      1      
iter:   2  15:30:54  -2.80  -2.62  -458.089624    6      1      
iter:   3  15:32:55  -3.35  -2.45  -457.926066    4      1      
iter:   4  15:34:54  -4.03  -2.98  -457.890108    4      1      
iter:   5  15:36:54  -4.07  -3.25  -457.874665    4      1      
iter:   6  15:38:54  -4.13  -3.58  -457.869776    3      1      
iter:   7  15:40:54  -4.81  -3.80  -457.870482    3      1      
iter:   8  15:42:53  -5.02  -3.83  -457.868812    3      1      
iter:   9  15:44:52  -5.27  -3.94  -457.869309    2      1      
iter:  10  15:46:53  -5.39  -4.11  -457.868099    3      1      
iter:  11  15:48:53  -5.65  -4.18  -457.869163    2      1      
iter:  12  15:50:45  -6.16  -4.47  -457.869124    2      1      
iter:  13  15:52:39  -6.23  -4.54  -457.869262    2      1      
iter:  14  15:54:32  -6.60  -4.77  -457.869268    2      1      
iter:  15  15:56:24  -6.99  -4.84  -457.868995    2      1      
iter:  16  15:58:13  -7.60  -4.87  -457.869062    2      1      

Converged after 16 iterations.

Dipole moment: (-61.842930, -42.549844, -0.355960) |e|*Ang

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

Kinetic:       +806.820503
Potential:     -762.115357
External:        +0.000000
XC:            -522.224244
Entropy (-ST):   -0.505637
Local:          +19.902855
--------------------------
Free energy:   -458.121881
Extrapolated:  -457.869062

Fermi level: -6.80608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.00135    0.19461
  0   322     -6.86737    0.14413
  0   323     -6.82298    0.12048
  0   324     -6.68792    0.05217

  1   321     -7.00572    0.39130
  1   322     -6.86958    0.29050
  1   323     -6.82067    0.23841
  1   324     -6.34685    0.00446



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34807
  1 Sn   -0.00000    0.00150   -2.25595
  2 Sn   -0.00000    0.01380    1.62417
  3 O    -2.38990   -0.00034   -0.76617
  4 O     2.38990   -0.00034   -0.76617
  5 O     0.00000   -0.01529   -0.13929
  6 O     0.00000   -0.01490    0.16596
  7 Sn    0.00000   -0.00171    0.91904
  8 Sn   -0.00000    0.13719    0.45548
  9 O    -0.91944    0.01466   -0.02197
 10 O     0.91944    0.01466   -0.02197
 11 O    -0.00000    0.01754   -0.53607
 12 O    -0.00000    0.00190    0.05661
 13 Sn   -0.00000    0.02568   -0.09532
 14 Sn   -0.00000    0.01087   -0.01732
 15 O     0.02442   -0.00318    0.01451
 16 O    -0.02442   -0.00318    0.01451
 17 O    -0.00000    0.01040    0.10322
 18 O    -0.00000    0.01772   -0.01073
 19 Sn   -0.00000    0.04568    0.21668
 20 Sn   -0.00000    0.03280   -0.30624
 21 O    -0.11829    0.03300    0.10089
 22 O     0.11829    0.03300    0.10089
 23 O    -0.00000    0.03707   -0.09093
 24 O    -0.00000    0.00004    1.30503
 25 Sn    0.00000   -0.00594   -2.20914
 26 Sn    0.00000   -0.00059    1.59921
 27 O    -2.41211   -0.02531   -0.78619
 28 O     2.41211   -0.02531   -0.78619
 29 O    -0.00000    0.00166   -0.20272
 30 O    -0.00000    0.00202    0.19289
 31 Sn   -0.00000    0.02238    0.95180
 32 Sn    0.00000   -0.02371    0.61320
 33 O    -0.95657    0.03155   -0.07791
 34 O     0.95657    0.03155   -0.07791
 35 O    -0.00000    0.01075   -0.53500
 36 O     0.00000   -0.00111    0.04198
 37 Sn    0.00000   -0.00487   -0.10203
 38 Sn   -0.00000    0.00896   -0.03153
 39 O     0.03392   -0.00436    0.01797
 40 O    -0.03392   -0.00436    0.01797
 41 O    -0.00000    0.01272    0.13592
 42 O    -0.00000    0.02655   -0.03645
 43 Sn   -0.00000    0.05438    0.11887
 44 Sn    0.00000   -0.33103   -0.55005
 45 O    -0.21756    0.35618    0.01385
 46 O     0.21756    0.35618    0.01385
 47 O    -0.00000    0.03831   -0.14571
 48 O     0.00000   -0.00172    1.34901
 49 Sn   -0.00000    0.00446   -2.21098
 50 Sn    0.00000   -0.01337    1.62242
 51 O    -2.41190    0.02555   -0.78581
 52 O     2.41190    0.02555   -0.78581
 53 O    -0.00000    0.01429   -0.13551
 54 O    -0.00000    0.01222    0.16585
 55 Sn    0.00000   -0.02239    0.95363
 56 Sn    0.00000   -0.10375    0.40396
 57 O    -0.96514   -0.03254   -0.06427
 58 O     0.96514   -0.03254   -0.06427
 59 O    -0.00000    0.01019   -0.54812
 60 O     0.00000   -0.00061    0.05574
 61 Sn    0.00000   -0.00450   -0.12950
 62 Sn    0.00000   -0.01086   -0.06486
 63 O     0.02389    0.00563    0.02723
 64 O    -0.02389    0.00563    0.02723
 65 O     0.00000   -0.03204    0.18280
 66 O     0.00000   -0.05647    0.01318
 67 Sn    0.00000   -0.10239    0.17812
 68 Sn   -0.00000    0.34206   -0.19653
 69 O    -0.45874   -0.52863    0.38587
 70 O     0.45874   -0.52863    0.38587
 71 O     0.00000   -0.07913   -0.12957
 72 N    -0.00000    0.22958    0.08821
 73 N     0.00000   -0.03861    0.05290
 74 O    -0.00000    0.08188   -0.52722
 75 O     0.00000   -0.01396    0.04466

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                
       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    3.252123   24.955670    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.999634   26.242524    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.671791   27.257041    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.562026   24.673215    ( 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  16:02:09  -2.52   +inf  -458.195848    3      1      
iter:   2  16:04:08  -2.72  -2.56  -458.189642    6      1      
iter:   3  16:06:06  -3.27  -2.40  -457.945856    4      1      
iter:   4  16:08:05  -3.99  -2.92  -457.903007    4      1      
iter:   5  16:10:04  -4.01  -3.18  -457.882405    4      1      
iter:   6  16:12:03  -4.09  -3.49  -457.876552    3      1      
iter:   7  16:14:01  -4.85  -3.72  -457.880610    3      1      
iter:   8  16:16:00  -4.85  -3.61  -457.875205    3      1      
iter:   9  16:17:57  -5.00  -3.92  -457.877407    3      1      
iter:  10  16:19:54  -5.06  -3.92  -457.875135    3      1      
iter:  11  16:21:48  -5.63  -4.01  -457.876340    2      1      
iter:  12  16:23:42  -5.54  -4.19  -457.876837    3      1      
iter:  13  16:25:36  -6.22  -4.31  -457.876309    2      1      
iter:  14  16:27:29  -6.43  -4.52  -457.876102    2      1      
iter:  15  16:29:22  -6.60  -4.70  -457.875837    2      1      
iter:  16  16:31:12  -6.94  -4.82  -457.876200    2      1      
iter:  17  16:32:51  -7.08  -4.85  -457.875966    2      1      
iter:  18  16:34:31  -7.37  -4.96  -457.876041    2      1      
iter:  19  16:36:10  -7.51  -5.15  -457.875919    2      1      

Converged after 19 iterations.

Dipole moment: (-61.841750, -42.555726, -0.358983) |e|*Ang

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

Kinetic:       +807.431826
Potential:     -762.493669
External:        +0.000000
XC:            -522.470021
Entropy (-ST):   -0.504463
Local:          +19.908177
--------------------------
Free energy:   -458.128150
Extrapolated:  -457.875919

Fermi level: -6.80890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.00094    0.19382
  0   322     -6.87784    0.14797
  0   323     -6.82016    0.11736
  0   324     -6.68934    0.05162

  1   321     -7.00524    0.38974
  1   322     -6.88026    0.29831
  1   323     -6.81754    0.23182
  1   324     -6.34858    0.00441



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34766
  1 Sn   -0.00000    0.00150   -2.25369
  2 Sn   -0.00000    0.01379    1.62452
  3 O    -2.39085   -0.00034   -0.76696
  4 O     2.39085   -0.00034   -0.76696
  5 O     0.00000   -0.01528   -0.14037
  6 O     0.00000   -0.01492    0.16494
  7 Sn    0.00000   -0.00168    0.92109
  8 Sn   -0.00000    0.13726    0.45829
  9 O    -0.91937    0.01461   -0.02247
 10 O     0.91937    0.01461   -0.02247
 11 O    -0.00000    0.01747   -0.53763
 12 O    -0.00000    0.00188    0.05424
 13 Sn   -0.00000    0.02660   -0.09162
 14 Sn   -0.00000    0.01120   -0.01444
 15 O     0.02353   -0.00345    0.01376
 16 O    -0.02353   -0.00345    0.01376
 17 O    -0.00000    0.00813    0.09725
 18 O    -0.00000    0.01437   -0.01098
 19 Sn   -0.00000    0.04656    0.20890
 20 Sn   -0.00000    0.05265   -0.29334
 21 O    -0.11599    0.03154    0.10126
 22 O     0.11599    0.03154    0.10126
 23 O    -0.00000    0.03392   -0.08629
 24 O    -0.00000    0.00004    1.30462
 25 Sn    0.00000   -0.00595   -2.20687
 26 Sn    0.00000   -0.00059    1.59956
 27 O    -2.41306   -0.02531   -0.78699
 28 O     2.41306   -0.02531   -0.78699
 29 O    -0.00000    0.00167   -0.20382
 30 O    -0.00000    0.00203    0.19188
 31 Sn   -0.00000    0.02238    0.95383
 32 Sn    0.00000   -0.02377    0.61611
 33 O    -0.95645    0.03155   -0.07846
 34 O     0.95645    0.03155   -0.07846
 35 O    -0.00000    0.01082   -0.53657
 36 O     0.00000   -0.00108    0.03953
 37 Sn    0.00000   -0.00481   -0.09633
 38 Sn   -0.00000    0.00854   -0.02943
 39 O     0.03275   -0.00429    0.01691
 40 O    -0.03275   -0.00429    0.01691
 41 O    -0.00000    0.01401    0.12903
 42 O    -0.00000    0.02837   -0.03651
 43 Sn   -0.00000    0.05322    0.11156
 44 Sn    0.00000   -0.34720   -0.50590
 45 O    -0.19809    0.34235   -0.00621
 46 O     0.19809    0.34235   -0.00621
 47 O    -0.00000    0.03917   -0.14292
 48 O     0.00000   -0.00170    1.34860
 49 Sn   -0.00000    0.00446   -2.20872
 50 Sn    0.00000   -0.01336    1.62276
 51 O    -2.41286    0.02556   -0.78661
 52 O     2.41286    0.02556   -0.78661
 53 O    -0.00000    0.01428   -0.13658
 54 O    -0.00000    0.01222    0.16484
 55 Sn    0.00000   -0.02242    0.95562
 56 Sn    0.00000   -0.10375    0.40654
 57 O    -0.96506   -0.03250   -0.06479
 58 O     0.96506   -0.03250   -0.06479
 59 O    -0.00000    0.01018   -0.54964
 60 O     0.00000   -0.00064    0.05398
 61 Sn    0.00000   -0.00555   -0.12529
 62 Sn    0.00000   -0.01076   -0.06291
 63 O     0.02281    0.00584    0.02639
 64 O    -0.02281    0.00584    0.02639
 65 O     0.00000   -0.03101    0.17965
 66 O     0.00000   -0.05520    0.01395
 67 Sn    0.00000   -0.10237    0.17284
 68 Sn   -0.00000    0.33413   -0.19386
 69 O    -0.45328   -0.52089    0.38204
 70 O     0.45328   -0.52089    0.38204
 71 O     0.00000   -0.07736   -0.12614
 72 N    -0.00000    0.11684    0.16147
 73 N    -0.00000    0.01419   -0.09608
 74 O    -0.00000    0.09488   -0.30446
 75 O    -0.00000    0.18421   -0.02709

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                
       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    3.241150   24.952939    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.009308   26.220802    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.682894   27.235738    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.558856   24.664497    ( 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  16:40:08  -2.41   +inf  -458.275407    4      1      
iter:   2  16:42:07  -2.62  -2.53  -458.217622    5      1      
iter:   3  16:44:06  -3.17  -2.39  -457.982727    4      1      
iter:   4  16:46:05  -3.80  -2.84  -457.929980    4      1      
iter:   5  16:48:06  -3.76  -3.06  -457.896169    4      1      
iter:   6  16:50:06  -3.78  -3.40  -457.887270    3      1      
iter:   7  16:52:06  -4.46  -3.59  -457.894857    3      1      
iter:   8  16:54:05  -4.52  -3.43  -457.886482    3      1      
iter:   9  16:56:05  -4.73  -3.78  -457.887721    2      1      
iter:  10  16:58:04  -4.88  -3.88  -457.885727    3      1      
iter:  11  17:00:04  -5.07  -3.95  -457.888574    3      1      
iter:  12  17:02:03  -5.22  -4.06  -457.887088    3      1      
iter:  13  17:03:42  -5.83  -4.31  -457.886752    2      1      
iter:  14  17:05:19  -6.19  -4.48  -457.886403    2      1      
iter:  15  17:06:54  -6.36  -4.63  -457.886522    2      1      
iter:  16  17:08:29  -6.59  -4.79  -457.886545    2      1      
iter:  17  17:10:04  -7.02  -4.81  -457.886650    2      1      
iter:  18  17:11:39  -7.38  -4.92  -457.886595    2      1      
iter:  19  17:13:14  -7.56  -5.11  -457.886628    2      1      

Converged after 19 iterations.

Dipole moment: (-61.839961, -42.567182, -0.367598) |e|*Ang

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

Kinetic:       +807.910786
Potential:     -762.742347
External:        +0.000000
XC:            -522.720244
Entropy (-ST):   -0.500376
Local:          +19.915364
--------------------------
Free energy:   -458.136816
Extrapolated:  -457.886628

Fermi level: -6.81665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.00369    0.19256
  0   322     -6.89955    0.15470
  0   323     -6.81791    0.11181
  0   324     -6.69511    0.05083

  1   321     -7.00796    0.38728
  1   322     -6.90230    0.31197
  1   323     -6.81467    0.22002
  1   324     -6.35488    0.00435



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34748
  1 Sn   -0.00000    0.00151   -2.25162
  2 Sn   -0.00000    0.01379    1.62515
  3 O    -2.39164   -0.00034   -0.76815
  4 O     2.39164   -0.00034   -0.76815
  5 O     0.00000   -0.01530   -0.14241
  6 O     0.00000   -0.01493    0.16274
  7 Sn    0.00000   -0.00165    0.92379
  8 Sn   -0.00000    0.13737    0.46242
  9 O    -0.91928    0.01456   -0.02362
 10 O     0.91928    0.01456   -0.02362
 11 O    -0.00000    0.01742   -0.54009
 12 O    -0.00000    0.00185    0.05054
 13 Sn   -0.00000    0.02746   -0.08570
 14 Sn   -0.00000    0.01152   -0.01009
 15 O     0.02248   -0.00371    0.01249
 16 O    -0.02248   -0.00371    0.01249
 17 O    -0.00000    0.00514    0.08939
 18 O    -0.00000    0.01013   -0.01181
 19 Sn   -0.00000    0.04741    0.19841
 20 Sn   -0.00000    0.07528   -0.28489
 21 O    -0.11328    0.02998    0.10252
 22 O     0.11328    0.02998    0.10252
 23 O    -0.00000    0.02889   -0.07919
 24 O    -0.00000    0.00004    1.30444
 25 Sn    0.00000   -0.00595   -2.20480
 26 Sn    0.00000   -0.00059    1.60019
 27 O    -2.41385   -0.02531   -0.78818
 28 O     2.41385   -0.02531   -0.78818
 29 O    -0.00000    0.00167   -0.20588
 30 O    -0.00000    0.00204    0.18967
 31 Sn   -0.00000    0.02237    0.95659
 32 Sn    0.00000   -0.02383    0.62042
 33 O    -0.95627    0.03152   -0.07966
 34 O     0.95627    0.03152   -0.07966
 35 O    -0.00000    0.01087   -0.53900
 36 O     0.00000   -0.00105    0.03535
 37 Sn    0.00000   -0.00437   -0.08790
 38 Sn   -0.00000    0.00821   -0.02638
 39 O     0.03131   -0.00420    0.01538
 40 O    -0.03131   -0.00420    0.01538
 41 O    -0.00000    0.01522    0.11965
 42 O    -0.00000    0.02988   -0.03604
 43 Sn   -0.00000    0.05116    0.10179
 44 Sn    0.00000   -0.37211   -0.39544
 45 O    -0.17431    0.31779   -0.02858
 46 O     0.17431    0.31779   -0.02858
 47 O    -0.00000    0.04028   -0.14062
 48 O     0.00000   -0.00169    1.34842
 49 Sn   -0.00000    0.00446   -2.20665
 50 Sn    0.00000   -0.01336    1.62338
 51 O    -2.41365    0.02556   -0.78779
 52 O     2.41365    0.02556   -0.78779
 53 O    -0.00000    0.01429   -0.13862
 54 O    -0.00000    0.01223    0.16265
 55 Sn    0.00000   -0.02244    0.95833
 56 Sn    0.00000   -0.10381    0.41045
 57 O    -0.96492   -0.03242   -0.06595
 58 O     0.96492   -0.03242   -0.06595
 59 O    -0.00000    0.01018   -0.55208
 60 O     0.00000   -0.00066    0.05079
 61 Sn    0.00000   -0.00696   -0.11785
 62 Sn    0.00000   -0.01080   -0.05931
 63 O     0.02141    0.00603    0.02508
 64 O    -0.02141    0.00603    0.02508
 65 O     0.00000   -0.02915    0.17430
 66 O     0.00000   -0.05288    0.01475
 67 Sn    0.00000   -0.10159    0.16540
 68 Sn   -0.00000    0.31903   -0.18887
 69 O    -0.44311   -0.50636    0.37350
 70 O     0.44311   -0.50636    0.37350
 71 O     0.00000   -0.07393   -0.12047
 72 N     0.00000   -0.12711    0.14285
 73 N    -0.00000    0.16374   -0.06140
 74 O    -0.00000    0.01881   -0.16851
 75 O    -0.00000    0.33678   -0.19513

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                
       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    3.224660   24.942050    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.023760   26.187306    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.700977   27.200059    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.554400   24.643607    ( 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  17:16:55  -2.05   +inf  -458.618823    3      1      
iter:   2  17:18:47  -2.31  -2.37  -458.656134    4      1      
iter:   3  17:20:40  -2.94  -2.27  -458.028658    3      1      
iter:   4  17:22:32  -3.56  -2.79  -457.977548    4      1      
iter:   5  17:24:25  -3.49  -2.90  -457.920555    4      1      
iter:   6  17:26:18  -3.50  -3.23  -457.907388    3      1      
iter:   7  17:28:10  -4.02  -3.49  -457.910904    3      1      
iter:   8  17:30:02  -4.23  -3.41  -457.901628    3      1      
iter:   9  17:31:55  -4.67  -3.59  -457.905744    3      1      
iter:  10  17:33:47  -4.63  -3.69  -457.902732    3      1      
iter:  11  17:35:40  -4.91  -3.75  -457.905429    2      1      
iter:  12  17:37:32  -4.83  -3.90  -457.904702    3      1      
iter:  13  17:39:24  -5.53  -4.09  -457.903343    3      1      
iter:  14  17:41:17  -5.93  -4.27  -457.903755    2      1      
iter:  15  17:42:52  -6.10  -4.34  -457.903045    3      1      
iter:  16  17:44:27  -6.05  -4.45  -457.903535    2      1      
iter:  17  17:46:03  -6.49  -4.63  -457.903879    2      1      
iter:  18  17:47:38  -7.05  -4.65  -457.903667    2      1      
iter:  19  17:49:14  -7.03  -4.76  -457.903572    2      1      
iter:  20  17:50:49  -7.64  -5.00  -457.903547    2      1      

Converged after 20 iterations.

Dipole moment: (-61.837544, -42.585283, -0.369286) |e|*Ang

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

Kinetic:       +808.897233
Potential:     -763.373411
External:        +0.000000
XC:            -523.107015
Entropy (-ST):   -0.490184
Local:          +19.924738
--------------------------
Free energy:   -458.148639
Extrapolated:  -457.903547

Fermi level: -6.81887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.99946    0.19086
  0   322     -6.92350    0.16446
  0   323     -6.80529    0.10358
  0   324     -6.69477    0.04984

  1   321     -7.00397    0.38411
  1   322     -6.92661    0.33155
  1   323     -6.80126    0.20270
  1   324     -6.35539    0.00427



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34576
  1 Sn   -0.00000    0.00151   -2.24919
  2 Sn   -0.00000    0.01379    1.62727
  3 O    -2.39304   -0.00034   -0.76968
  4 O     2.39304   -0.00034   -0.76968
  5 O     0.00000   -0.01531   -0.14516
  6 O     0.00000   -0.01496    0.15905
  7 Sn    0.00000   -0.00161    0.92775
  8 Sn   -0.00000    0.13751    0.46845
  9 O    -0.91909    0.01450   -0.02537
 10 O     0.91909    0.01450   -0.02537
 11 O    -0.00000    0.01736   -0.54356
 12 O    -0.00000    0.00188    0.04555
 13 Sn   -0.00000    0.02861   -0.07784
 14 Sn   -0.00000    0.01178   -0.00425
 15 O     0.02084   -0.00409    0.01099
 16 O    -0.02084   -0.00409    0.01099
 17 O    -0.00000    0.00082    0.07951
 18 O    -0.00000    0.00365   -0.01189
 19 Sn   -0.00000    0.04905    0.18262
 20 Sn   -0.00000    0.10395   -0.28857
 21 O    -0.10961    0.02876    0.10550
 22 O     0.10961    0.02876    0.10550
 23 O    -0.00000    0.02234   -0.06820
 24 O    -0.00000    0.00004    1.30270
 25 Sn    0.00000   -0.00597   -2.20234
 26 Sn    0.00000   -0.00059    1.60231
 27 O    -2.41525   -0.02532   -0.78971
 28 O     2.41525   -0.02532   -0.78971
 29 O    -0.00000    0.00168   -0.20862
 30 O    -0.00000    0.00206    0.18600
 31 Sn   -0.00000    0.02237    0.96060
 32 Sn    0.00000   -0.02390    0.62659
 33 O    -0.95599    0.03151   -0.08145
 34 O     0.95599    0.03151   -0.08145
 35 O    -0.00000    0.01094   -0.54245
 36 O     0.00000   -0.00100    0.02993
 37 Sn    0.00000   -0.00413   -0.07689
 38 Sn   -0.00000    0.00775   -0.02270
 39 O     0.02918   -0.00399    0.01348
 40 O    -0.02918   -0.00399    0.01348
 41 O    -0.00000    0.01647    0.10706
 42 O    -0.00000    0.03195   -0.03478
 43 Sn   -0.00000    0.04803    0.08607
 44 Sn    0.00000   -0.39584   -0.29491
 45 O    -0.14149    0.28042   -0.05885
 46 O     0.14149    0.28042   -0.05885
 47 O    -0.00000    0.04107   -0.13680
 48 O     0.00000   -0.00169    1.34670
 49 Sn   -0.00000    0.00447   -2.20420
 50 Sn    0.00000   -0.01335    1.62549
 51 O    -2.41504    0.02557   -0.78932
 52 O     2.41504    0.02557   -0.78932
 53 O    -0.00000    0.01429   -0.14136
 54 O    -0.00000    0.01224    0.15898
 55 Sn    0.00000   -0.02248    0.96228
 56 Sn    0.00000   -0.10385    0.41618
 57 O    -0.96470   -0.03235   -0.06770
 58 O     0.96470   -0.03235   -0.06770
 59 O    -0.00000    0.01016   -0.55552
 60 O     0.00000   -0.00076    0.04652
 61 Sn    0.00000   -0.00849   -0.10819
 62 Sn    0.00000   -0.01065   -0.05475
 63 O     0.01934    0.00623    0.02353
 64 O    -0.01934    0.00623    0.02353
 65 O     0.00000   -0.02642    0.16759
 66 O     0.00000   -0.04946    0.01681
 67 Sn    0.00000   -0.10086    0.15424
 68 Sn   -0.00000    0.29637   -0.18448
 69 O    -0.42950   -0.48680    0.36286
 70 O     0.42950   -0.48680    0.36286
 71 O     0.00000   -0.06885   -0.11187
 72 N     0.00000   -0.11282    0.01354
 73 N    -0.00000    0.30883    0.01323
 74 O     0.00000   -0.14771    0.05462
 75 O    -0.00000    0.39989   -0.39160

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                
       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    3.212278   24.921139    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.033420   26.155208    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.713976   27.162230    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.554460   24.608409    ( 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  17:54:30  -2.01   +inf  -458.483463    4      1      
iter:   2  17:56:22  -2.42  -2.44  -458.340402    5      1      
iter:   3  17:58:14  -3.04  -2.33  -458.037333    4      1      
iter:   4  18:00:06  -3.67  -2.80  -457.976432    4      1      
iter:   5  18:01:58  -3.61  -2.96  -457.932687    4      1      
iter:   6  18:03:50  -3.87  -3.32  -457.921130    3      1      
iter:   7  18:05:42  -4.11  -3.50  -457.919100    3      1      
iter:   8  18:07:34  -4.32  -3.63  -457.914915    2      1      
iter:   9  18:09:27  -4.41  -3.66  -457.917168    3      1      
iter:  10  18:11:19  -4.81  -3.83  -457.915909    3      1      
iter:  11  18:13:11  -5.15  -3.87  -457.918762    3      1      
iter:  12  18:15:03  -5.21  -3.94  -457.918055    3      1      
iter:  13  18:16:55  -5.84  -4.17  -457.917514    2      1      
iter:  14  18:18:47  -6.09  -4.29  -457.917371    2      1      
iter:  15  18:20:39  -6.08  -4.46  -457.916864    2      1      
iter:  16  18:22:31  -6.47  -4.57  -457.917422    2      1      
iter:  17  18:24:23  -6.68  -4.68  -457.917085    2      1      
iter:  18  18:25:58  -6.97  -4.74  -457.917467    2      1      
iter:  19  18:27:33  -7.20  -4.80  -457.917116    2      1      
iter:  20  18:29:09  -7.23  -5.04  -457.917197    2      1      
iter:  21  18:30:44  -7.51  -5.16  -457.917171    2      1      

Converged after 21 iterations.

Dipole moment: (-61.835226, -42.597136, -0.364563) |e|*Ang

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

Kinetic:       +809.979055
Potential:     -764.158025
External:        +0.000000
XC:            -523.425788
Entropy (-ST):   -0.482413
Local:          +19.928794
--------------------------
Free energy:   -458.158377
Extrapolated:  -457.917171

Fermi level: -6.81514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.98936    0.18910
  0   322     -6.93492    0.17070
  0   323     -6.79281    0.09876
  0   324     -6.68898    0.04904

  1   321     -6.99432    0.38095
  1   322     -6.93778    0.34364
  1   323     -6.78840    0.19268
  1   324     -6.35030    0.00422



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34493
  1 Sn   -0.00000    0.00151   -2.24481
  2 Sn   -0.00000    0.01380    1.63381
  3 O    -2.39018   -0.00034   -0.76942
  4 O     2.39018   -0.00034   -0.76942
  5 O     0.00000   -0.01533   -0.14843
  6 O     0.00000   -0.01497    0.15652
  7 Sn    0.00000   -0.00155    0.93182
  8 Sn   -0.00000    0.13758    0.47400
  9 O    -0.91903    0.01442   -0.02668
 10 O     0.91903    0.01442   -0.02668
 11 O    -0.00000    0.01728   -0.54673
 12 O    -0.00000    0.00186    0.04073
 13 Sn   -0.00000    0.03011   -0.07045
 14 Sn   -0.00000    0.01217    0.00178
 15 O     0.01942   -0.00462    0.00911
 16 O    -0.01942   -0.00462    0.00911
 17 O     0.00000   -0.00401    0.06871
 18 O     0.00000   -0.00376   -0.01249
 19 Sn   -0.00000    0.05050    0.16562
 20 Sn   -0.00000    0.13640   -0.29113
 21 O    -0.10672    0.02688    0.10699
 22 O     0.10672    0.02688    0.10699
 23 O    -0.00000    0.01593   -0.05783
 24 O    -0.00000    0.00004    1.30186
 25 Sn    0.00000   -0.00596   -2.19797
 26 Sn    0.00000   -0.00060    1.60882
 27 O    -2.41240   -0.02531   -0.78944
 28 O     2.41240   -0.02531   -0.78944
 29 O    -0.00000    0.00170   -0.21191
 30 O    -0.00000    0.00208    0.18346
 31 Sn   -0.00000    0.02233    0.96469
 32 Sn    0.00000   -0.02399    0.63215
 33 O    -0.95583    0.03153   -0.08282
 34 O     0.95583    0.03153   -0.08282
 35 O    -0.00000    0.01105   -0.54558
 36 O     0.00000   -0.00090    0.02521
 37 Sn    0.00000   -0.00442   -0.06638
 38 Sn   -0.00000    0.00707   -0.01903
 39 O     0.02726   -0.00388    0.01089
 40 O    -0.02726   -0.00388    0.01089
 41 O    -0.00000    0.01814    0.09273
 42 O    -0.00000    0.03489   -0.03519
 43 Sn   -0.00000    0.04362    0.06741
 44 Sn    0.00000   -0.40375   -0.32894
 45 O    -0.10279    0.24135   -0.09800
 46 O     0.10279    0.24135   -0.09800
 47 O    -0.00000    0.04212   -0.13012
 48 O     0.00000   -0.00171    1.34587
 49 Sn   -0.00000    0.00446   -2.19984
 50 Sn    0.00000   -0.01336    1.63202
 51 O    -2.41220    0.02556   -0.78905
 52 O     2.41220    0.02556   -0.78905
 53 O    -0.00000    0.01429   -0.14462
 54 O    -0.00000    0.01223    0.15647
 55 Sn    0.00000   -0.02249    0.96630
 56 Sn    0.00000   -0.10383    0.42136
 57 O    -0.96462   -0.03228   -0.06901
 58 O     0.96462   -0.03228   -0.06901
 59 O    -0.00000    0.01012   -0.55863
 60 O     0.00000   -0.00084    0.04269
 61 Sn    0.00000   -0.00983   -0.09977
 62 Sn    0.00000   -0.01040   -0.05049
 63 O     0.01761    0.00665    0.02143
 64 O    -0.01761    0.00665    0.02143
 65 O     0.00000   -0.02385    0.16104
 66 O     0.00000   -0.04629    0.01806
 67 Sn    0.00000   -0.09887    0.14102
 68 Sn   -0.00000    0.27621   -0.18260
 69 O    -0.41684   -0.46596    0.35180
 70 O     0.41684   -0.46596    0.35180
 71 O     0.00000   -0.06407   -0.10365
 72 N     0.00000   -0.03609   -0.02696
 73 N    -0.00000    0.25450   -0.11882
 74 O     0.00000   -0.15974    0.31327
 75 O    -0.00000    0.37918   -0.31254

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                
       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    3.202377   24.898740    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.037842   26.125820    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.721799   27.127763    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.555654   24.572658    ( 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  18:34:24  -2.06   +inf  -458.334131    4      1      
iter:   2  18:36:15  -2.56  -2.53  -458.130942    5      1      
iter:   3  18:38:07  -3.19  -2.44  -458.015044    4      1      
iter:   4  18:39:59  -3.81  -2.85  -457.959403    4      1      
iter:   5  18:41:51  -3.77  -3.07  -457.928954    4      1      
iter:   6  18:43:44  -3.90  -3.48  -457.918013    3      1      
iter:   7  18:45:35  -4.45  -3.60  -457.921824    3      1      
iter:   8  18:47:28  -4.52  -3.72  -457.919185    2      1      
iter:   9  18:49:20  -4.46  -3.74  -457.921813    3      1      
iter:  10  18:51:12  -4.88  -3.93  -457.920935    3      1      
iter:  11  18:53:05  -5.20  -3.97  -457.922483    2      1      
iter:  12  18:54:57  -5.32  -4.12  -457.922085    3      1      
iter:  13  18:56:49  -6.01  -4.26  -457.921559    2      1      
iter:  14  18:58:42  -6.42  -4.40  -457.921364    2      1      
iter:  15  19:00:34  -6.40  -4.58  -457.921000    2      1      
iter:  16  19:02:26  -6.62  -4.62  -457.921540    2      1      
iter:  17  19:04:18  -7.02  -4.79  -457.921283    2      1      
iter:  18  19:05:54  -7.02  -4.86  -457.921579    2      1      
iter:  19  19:07:29  -7.29  -4.89  -457.921333    2      1      
iter:  20  19:09:04  -7.36  -5.10  -457.921359    2      1      
iter:  21  19:10:39  -7.49  -5.18  -457.921348    2      1      

Converged after 21 iterations.

Dipole moment: (-61.833061, -42.604048, -0.363472) |e|*Ang

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

Kinetic:       +811.046505
Potential:     -764.972938
External:        +0.000000
XC:            -523.685365
Entropy (-ST):   -0.477799
Local:          +19.929349
--------------------------
Free energy:   -458.160247
Extrapolated:  -457.921348

Fermi level: -6.81489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.98315    0.18739
  0   322     -6.94510    0.17471
  0   323     -6.78802    0.09627
  0   324     -6.68672    0.04828

  1   321     -6.98879    0.37803
  1   322     -6.94699    0.35083
  1   323     -6.78344    0.18757
  1   324     -6.34858    0.00416



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34352
  1 Sn   -0.00000    0.00152   -2.24201
  2 Sn   -0.00000    0.01380    1.63663
  3 O    -2.38979   -0.00035   -0.77014
  4 O     2.38979   -0.00035   -0.77014
  5 O     0.00000   -0.01534   -0.15079
  6 O     0.00000   -0.01499    0.15387
  7 Sn    0.00000   -0.00150    0.93522
  8 Sn   -0.00000    0.13769    0.47918
  9 O    -0.91891    0.01434   -0.02808
 10 O     0.91891    0.01434   -0.02808
 11 O    -0.00000    0.01719   -0.54976
 12 O    -0.00000    0.00184    0.03600
 13 Sn   -0.00000    0.03171   -0.06324
 14 Sn   -0.00000    0.01258    0.00746
 15 O     0.01803   -0.00513    0.00732
 16 O    -0.01803   -0.00513    0.00732
 17 O     0.00000   -0.00832    0.05834
 18 O     0.00000   -0.01070   -0.01300
 19 Sn   -0.00000    0.05143    0.15076
 20 Sn   -0.00000    0.16654   -0.29044
 21 O    -0.10368    0.02490    0.10856
 22 O     0.10368    0.02490    0.10856
 23 O    -0.00000    0.01036   -0.04812
 24 O    -0.00000    0.00004    1.30045
 25 Sn    0.00000   -0.00596   -2.19514
 26 Sn    0.00000   -0.00060    1.61164
 27 O    -2.41201   -0.02530   -0.79015
 28 O     2.41201   -0.02530   -0.79015
 29 O    -0.00000    0.00171   -0.21428
 30 O    -0.00000    0.00210    0.18081
 31 Sn   -0.00000    0.02230    0.96816
 32 Sn    0.00000   -0.02409    0.63724
 33 O    -0.95562    0.03154   -0.08426
 34 O     0.95562    0.03154   -0.08426
 35 O    -0.00000    0.01115   -0.54858
 36 O     0.00000   -0.00080    0.02053
 37 Sn    0.00000   -0.00508   -0.05613
 38 Sn   -0.00000    0.00641   -0.01531
 39 O     0.02546   -0.00371    0.00852
 40 O    -0.02546   -0.00371    0.00852
 41 O    -0.00000    0.01983    0.08045
 42 O    -0.00000    0.03794   -0.03501
 43 Sn   -0.00000    0.03994    0.04845
 44 Sn    0.00000   -0.39711   -0.44085
 45 O    -0.06223    0.20531   -0.13923
 46 O     0.06223    0.20531   -0.13923
 47 O    -0.00000    0.04361   -0.12442
 48 O     0.00000   -0.00172    1.34447
 49 Sn   -0.00000    0.00446   -2.19703
 50 Sn    0.00000   -0.01336    1.63482
 51 O    -2.41180    0.02555   -0.78976
 52 O     2.41180    0.02555   -0.78976
 53 O    -0.00000    0.01429   -0.14697
 54 O    -0.00000    0.01223    0.15385
 55 Sn    0.00000   -0.02251    0.96970
 56 Sn    0.00000   -0.10383    0.42615
 57 O    -0.96449   -0.03221   -0.07039
 58 O     0.96449   -0.03221   -0.07039
 59 O    -0.00000    0.01008   -0.56161
 60 O     0.00000   -0.00093    0.03889
 61 Sn    0.00000   -0.01090   -0.09151
 62 Sn    0.00000   -0.01020   -0.04645
 63 O     0.01598    0.00699    0.01959
 64 O    -0.01598    0.00699    0.01959
 65 O     0.00000   -0.02178    0.15495
 66 O     0.00000   -0.04356    0.01937
 67 Sn    0.00000   -0.09740    0.12867
 68 Sn   -0.00000    0.25912   -0.18063
 69 O    -0.40483   -0.44697    0.34188
 70 O     0.40483   -0.44697    0.34188
 71 O     0.00000   -0.06042   -0.09639
 72 N    -0.00000    0.03427   -0.12836
 73 N    -0.00000    0.32801   -0.19068
 74 O     0.00000   -0.12189    0.42497
 75 O    -0.00000    0.27038   -0.03774

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                
       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    3.192673   24.882250    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.045471   26.102011    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.729425   27.101344    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.557380   24.545679    ( 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  19:14:19  -2.26   +inf  -458.264941    4      1      
iter:   2  19:16:12  -2.72  -2.59  -458.028398    5      1      
iter:   3  19:18:04  -3.33  -2.54  -458.001498    4      1      
iter:   4  19:19:56  -3.94  -2.90  -457.949582    4      1      
iter:   5  19:21:49  -3.88  -3.15  -457.925576    4      1      
iter:   6  19:23:42  -4.06  -3.53  -457.914705    3      1      
iter:   7  19:25:35  -4.56  -3.54  -457.920915    2      1      
iter:   8  19:27:27  -4.78  -3.78  -457.918945    2      1      
iter:   9  19:29:20  -4.65  -3.83  -457.920205    3      1      
iter:  10  19:31:12  -5.02  -4.03  -457.919627    3      1      
iter:  11  19:33:04  -5.31  -4.08  -457.920696    2      1      
iter:  12  19:34:57  -5.52  -4.29  -457.920450    2      1      
iter:  13  19:36:49  -6.29  -4.42  -457.920121    2      1      
iter:  14  19:38:42  -6.37  -4.60  -457.919589    2      1      
iter:  15  19:40:34  -6.29  -4.65  -457.919858    2      1      
iter:  16  19:42:27  -6.99  -4.81  -457.919991    2      1      
iter:  17  19:44:18  -7.27  -4.92  -457.919842    2      1      
iter:  18  19:45:54  -7.40  -4.91  -457.920004    2      1      

Converged after 18 iterations.

Dipole moment: (-61.831519, -42.613847, -0.353836) |e|*Ang

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

Kinetic:       +812.116258
Potential:     -765.798888
External:        +0.000000
XC:            -523.928481
Entropy (-ST):   -0.470570
Local:          +19.926392
--------------------------
Free energy:   -458.155289
Extrapolated:  -457.920004

Fermi level: -6.80698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.97089    0.18609
  0   322     -6.94874    0.17888
  0   323     -6.77475    0.09336
  0   324     -6.67770    0.04786

  1   321     -6.97758    0.37615
  1   322     -6.94841    0.35753
  1   323     -6.76982    0.18140
  1   324     -6.34008    0.00413



Forces in eV/Ang:
  0 O    -0.00000    0.00159    1.34285
  1 Sn   -0.00000    0.00152   -2.23981
  2 Sn   -0.00000    0.01380    1.63832
  3 O    -2.39027   -0.00035   -0.77055
  4 O     2.39027   -0.00035   -0.77055
  5 O     0.00000   -0.01534   -0.15290
  6 O     0.00000   -0.01501    0.15095
  7 Sn    0.00000   -0.00146    0.93801
  8 Sn   -0.00000    0.13776    0.48323
  9 O    -0.91882    0.01429   -0.02940
 10 O     0.91882    0.01429   -0.02940
 11 O    -0.00000    0.01719   -0.55215
 12 O    -0.00000    0.00192    0.03261
 13 Sn   -0.00000    0.03264   -0.05795
 14 Sn   -0.00000    0.01272    0.01151
 15 O     0.01677   -0.00542    0.00658
 16 O    -0.01677   -0.00542    0.00658
 17 O     0.00000   -0.01140    0.05146
 18 O     0.00000   -0.01612   -0.01252
 19 Sn   -0.00000    0.05286    0.13992
 20 Sn   -0.00000    0.18611   -0.29928
 21 O    -0.10135    0.02442    0.11170
 22 O     0.10135    0.02442    0.11170
 23 O    -0.00000    0.00624   -0.03861
 24 O    -0.00000    0.00004    1.29978
 25 Sn    0.00000   -0.00597   -2.19296
 26 Sn    0.00000   -0.00060    1.61334
 27 O    -2.41250   -0.02531   -0.79058
 28 O     2.41250   -0.02531   -0.79058
 29 O    -0.00000    0.00172   -0.21639
 30 O    -0.00000    0.00212    0.17793
 31 Sn   -0.00000    0.02232    0.97091
 32 Sn    0.00000   -0.02415    0.64131
 33 O    -0.95548    0.03158   -0.08561
 34 O     0.95548    0.03158   -0.08561
 35 O    -0.00000    0.01121   -0.55093
 36 O     0.00000   -0.00076    0.01730
 37 Sn    0.00000   -0.00557   -0.04845
 38 Sn   -0.00000    0.00599   -0.01269
 39 O     0.02390   -0.00341    0.00747
 40 O    -0.02390   -0.00341    0.00747
 41 O    -0.00000    0.02070    0.07282
 42 O    -0.00000    0.03987   -0.03369
 43 Sn   -0.00000    0.03813    0.03505
 44 Sn    0.00000   -0.38327   -0.54129
 45 O    -0.03227    0.17415   -0.16826
 46 O     0.03227    0.17415   -0.16826
 47 O    -0.00000    0.04418   -0.12073
 48 O     0.00000   -0.00167    1.34380
 49 Sn   -0.00000    0.00446   -2.19486
 50 Sn    0.00000   -0.01335    1.63650
 51 O    -2.41228    0.02557   -0.79018
 52 O     2.41228    0.02557   -0.79018
 53 O    -0.00000    0.01428   -0.14907
 54 O    -0.00000    0.01223    0.15093
 55 Sn    0.00000   -0.02256    0.97239
 56 Sn    0.00000   -0.10382    0.42996
 57 O    -0.96440   -0.03220   -0.07171
 58 O     0.96440   -0.03220   -0.07171
 59 O    -0.00000    0.01002   -0.56396
 60 O     0.00000   -0.00105    0.03612
 61 Sn    0.00000   -0.01144   -0.08524
 62 Sn    0.00000   -0.00997   -0.04373
 63 O     0.01452    0.00698    0.01883
 64 O    -0.01452    0.00698    0.01883
 65 O     0.00000   -0.02003    0.15057
 66 O     0.00000   -0.04112    0.02114
 67 Sn    0.00000   -0.09808    0.12100
 68 Sn   -0.00000    0.24304   -0.17808
 69 O    -0.39497   -0.43163    0.33461
 70 O     0.39497   -0.43163    0.33461
 71 O     0.00000   -0.05713   -0.08898
 72 N    -0.00000    0.15293   -0.32472
 73 N    -0.00000    0.28809   -0.15716
 74 O     0.00000   -0.10192    0.52430
 75 O    -0.00000    0.21614    0.11712

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                
       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    3.191823   24.866711    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.048359   26.094815    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.731015   27.092167    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.562808   24.528328    ( 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  19:52:03  -2.78   +inf  -457.912196    4      1      
iter:   2  19:53:56  -3.44  -3.08  -457.994565    4      1      
iter:   3  19:55:49  -4.02  -3.00  -457.928288    4      1      
iter:   4  19:57:41  -4.18  -3.38  -457.917835    3      1      
iter:   5  19:59:33  -4.05  -3.59  -457.910913    3      1      
iter:   6  20:01:25  -4.51  -3.55  -457.916854    3      1      
iter:   7  20:03:18  -4.56  -3.85  -457.913463    3      1      
iter:   8  20:05:10  -4.85  -3.88  -457.916210    3      1      
iter:   9  20:07:03  -5.23  -4.19  -457.915151    2      1      
iter:  10  20:08:56  -5.27  -4.28  -457.915281    2      1      
iter:  11  20:10:48  -5.84  -4.53  -457.915070    2      1      
iter:  12  20:12:41  -6.14  -4.60  -457.915445    2      1      
iter:  13  20:14:34  -6.43  -4.66  -457.915313    2      1      
iter:  14  20:16:26  -6.73  -4.80  -457.915255    2      1      
iter:  15  20:18:19  -6.78  -4.98  -457.915137    2      1      
iter:  16  20:20:11  -7.22  -5.05  -457.915133    2      1      
iter:  17  20:22:04  -7.33  -5.17  -457.915272    2      1      
iter:  18  20:23:39  -7.65  -5.22  -457.915181    2      1      

Converged after 18 iterations.

Dipole moment: (-61.830527, -42.612568, -0.348565) |e|*Ang

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

Kinetic:       +812.055991
Potential:     -765.789883
External:        +0.000000
XC:            -523.863746
Entropy (-ST):   -0.473821
Local:          +19.919368
--------------------------
Free energy:   -458.152091
Extrapolated:  -457.915181

Fermi level: -6.80306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.96436    0.18530
  0   322     -6.94305    0.17826
  0   323     -6.77294    0.09451
  0   324     -6.67298    0.04756

  1   321     -6.97140    0.37483
  1   322     -6.94242    0.35607
  1   323     -6.76827    0.18395
  1   324     -6.33542    0.00410



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34210
  1 Sn   -0.00000    0.00152   -2.23847
  2 Sn   -0.00000    0.01380    1.63938
  3 O    -2.39008   -0.00035   -0.77080
  4 O     2.39008   -0.00035   -0.77080
  5 O     0.00000   -0.01535   -0.15338
  6 O     0.00000   -0.01502    0.15039
  7 Sn    0.00000   -0.00144    0.93936
  8 Sn   -0.00000    0.13781    0.48537
  9 O    -0.91875    0.01425   -0.02979
 10 O     0.91875    0.01425   -0.02979
 11 O    -0.00000    0.01710   -0.55346
 12 O    -0.00000    0.00186    0.03034
 13 Sn   -0.00000    0.03332   -0.05472
 14 Sn   -0.00000    0.01304    0.01403
 15 O     0.01630   -0.00564    0.00542
 16 O    -0.01630   -0.00564    0.00542
 17 O     0.00000   -0.01311    0.04626
 18 O     0.00000   -0.01914   -0.01284
 19 Sn   -0.00000    0.05266    0.13336
 20 Sn   -0.00000    0.20180   -0.29107
 21 O    -0.10026    0.02342    0.11127
 22 O     0.10026    0.02342    0.11127
 23 O    -0.00000    0.00365   -0.03600
 24 O    -0.00000    0.00004    1.29904
 25 Sn    0.00000   -0.00597   -2.19160
 26 Sn    0.00000   -0.00060    1.61439
 27 O    -2.41229   -0.02530   -0.79081
 28 O     2.41229   -0.02530   -0.79081
 29 O    -0.00000    0.00173   -0.21688
 30 O    -0.00000    0.00213    0.17735
 31 Sn   -0.00000    0.02230    0.97236
 32 Sn    0.00000   -0.02420    0.64335
 33 O    -0.95537    0.03156   -0.08602
 34 O     0.95537    0.03156   -0.08602
 35 O    -0.00000    0.01126   -0.55226
 36 O     0.00000   -0.00070    0.01498
 37 Sn    0.00000   -0.00607   -0.04339
 38 Sn   -0.00000    0.00570   -0.01049
 39 O     0.02327   -0.00346    0.00600
 40 O    -0.02327   -0.00346    0.00600
 41 O    -0.00000    0.02155    0.06782
 42 O    -0.00000    0.04143   -0.03323
 43 Sn   -0.00000    0.03707    0.02563
 44 Sn    0.00000   -0.36304   -0.67053
 45 O    -0.01256    0.16201   -0.19087
 46 O     0.01256    0.16201   -0.19087
 47 O    -0.00000    0.04530   -0.11713
 48 O     0.00000   -0.00170    1.34305
 49 Sn   -0.00000    0.00446   -2.19350
 50 Sn    0.00000   -0.01336    1.63756
 51 O    -2.41208    0.02556   -0.79042
 52 O     2.41208    0.02556   -0.79042
 53 O    -0.00000    0.01428   -0.14955
 54 O    -0.00000    0.01223    0.15039
 55 Sn    0.00000   -0.02256    0.97379
 56 Sn    0.00000   -0.10382    0.43194
 57 O    -0.96432   -0.03213   -0.07209
 58 O     0.96432   -0.03213   -0.07209
 59 O    -0.00000    0.01005   -0.56525
 60 O     0.00000   -0.00106    0.03431
 61 Sn    0.00000   -0.01166   -0.08140
 62 Sn    0.00000   -0.00999   -0.04170
 63 O     0.01398    0.00725    0.01759
 64 O    -0.01398    0.00725    0.01759
 65 O     0.00000   -0.01920    0.14729
 66 O     0.00000   -0.03984    0.02108
 67 Sn    0.00000   -0.09720    0.11448
 68 Sn   -0.00000    0.23644   -0.17744
 69 O    -0.38885   -0.42206    0.32879
 70 O     0.38885   -0.42206    0.32879
 71 O     0.00000   -0.05618   -0.08618
 72 N    -0.00000    0.22706   -0.00229
 73 N    -0.00000    0.27070   -0.53199
 74 O     0.00000   -0.02224    0.60463
 75 O    -0.00000    0.04848    0.35763

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                
       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    3.195811   24.880352    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.054752   26.110888    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.726727   27.120776    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.564210   24.546680    ( 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  20:29:45  -2.38   +inf  -458.036717    3      1      
iter:   2  20:31:37  -2.69  -2.54  -458.484541    5      1      
iter:   3  20:33:30  -3.28  -2.41  -457.988291    5      1      
iter:   4  20:35:23  -3.90  -3.05  -457.965184    3      1      
iter:   5  20:37:16  -3.81  -3.18  -457.936657    3      1      
iter:   6  20:39:08  -4.20  -3.58  -457.939249    3      1      
iter:   7  20:41:00  -4.18  -3.57  -457.930494    3      1      
iter:   8  20:42:53  -4.73  -3.76  -457.932718    3      1      
iter:   9  20:44:46  -4.85  -3.84  -457.933216    3      1      
iter:  10  20:46:46  -5.38  -3.99  -457.931728    3      1      
iter:  11  20:48:46  -5.68  -4.13  -457.932141    2      1      
iter:  12  20:50:46  -5.44  -4.26  -457.930823    2      1      
iter:  13  20:52:46  -5.97  -4.49  -457.931175    2      1      
iter:  14  20:54:46  -6.57  -4.58  -457.931105    2      1      
iter:  15  20:56:46  -6.49  -4.66  -457.930890    2      1      
iter:  16  20:58:41  -6.80  -4.85  -457.931184    2      1      
iter:  17  21:00:35  -7.21  -4.96  -457.931059    2      1      
iter:  18  21:02:19  -7.41  -5.03  -457.931239    2      1      

Converged after 18 iterations.

Dipole moment: (-61.831598, -42.615075, -0.340573) |e|*Ang

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

Kinetic:       +810.933683
Potential:     -764.923741
External:        +0.000000
XC:            -523.628738
Entropy (-ST):   -0.469367
Local:          +19.922240
--------------------------
Free energy:   -458.165923
Extrapolated:  -457.931239

Fermi level: -6.79608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.96080    0.18634
  0   322     -6.93814    0.17899
  0   323     -6.76322    0.09302
  0   324     -6.66678    0.04786

  1   321     -6.96757    0.37666
  1   322     -6.93780    0.35774
  1   323     -6.75810    0.18052
  1   324     -6.32909    0.00413



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34315
  1 Sn   -0.00000    0.00152   -2.23928
  2 Sn   -0.00000    0.01380    1.63681
  3 O    -2.39190   -0.00035   -0.77111
  4 O     2.39190   -0.00035   -0.77111
  5 O     0.00000   -0.01534   -0.15219
  6 O     0.00000   -0.01500    0.15168
  7 Sn    0.00000   -0.00147    0.93780
  8 Sn   -0.00000    0.13773    0.48247
  9 O    -0.91891    0.01432   -0.02894
 10 O     0.91891    0.01432   -0.02894
 11 O    -0.00000    0.01716   -0.55188
 12 O    -0.00000    0.00183    0.03330
 13 Sn   -0.00000    0.03217   -0.05908
 14 Sn   -0.00000    0.01292    0.01123
 15 O     0.01721   -0.00531    0.00635
 16 O    -0.01721   -0.00531    0.00635
 17 O     0.00000   -0.01077    0.05324
 18 O     0.00000   -0.01464   -0.01276
 19 Sn   -0.00000    0.05195    0.14010
 20 Sn   -0.00000    0.17846   -0.31199
 21 O    -0.10290    0.02511    0.11105
 22 O     0.10290    0.02511    0.11105
 23 O    -0.00000    0.00631   -0.04081
 24 O    -0.00000    0.00004    1.30009
 25 Sn    0.00000   -0.00595   -2.19242
 26 Sn    0.00000   -0.00060    1.61182
 27 O    -2.41411   -0.02531   -0.79114
 28 O     2.41411   -0.02531   -0.79114
 29 O    -0.00000    0.00172   -0.21569
 30 O    -0.00000    0.00211    0.17861
 31 Sn   -0.00000    0.02228    0.97077
 32 Sn    0.00000   -0.02411    0.64061
 33 O    -0.95559    0.03154   -0.08513
 34 O     0.95559    0.03154   -0.08513
 35 O    -0.00000    0.01118   -0.55065
 36 O     0.00000   -0.00075    0.01782
 37 Sn    0.00000   -0.00513   -0.05017
 38 Sn   -0.00000    0.00618   -0.01253
 39 O     0.02449   -0.00370    0.00736
 40 O    -0.02449   -0.00370    0.00736
 41 O    -0.00000    0.02010    0.07405
 42 O    -0.00000    0.03865   -0.03448
 43 Sn   -0.00000    0.03716    0.03476
 44 Sn    0.00000   -0.37416   -0.54956
 45 O    -0.03737    0.17335   -0.16455
 46 O     0.03737    0.17335   -0.16455
 47 O    -0.00000    0.04349   -0.12124
 48 O     0.00000   -0.00172    1.34411
 49 Sn   -0.00000    0.00444   -2.19432
 50 Sn    0.00000   -0.01335    1.63499
 51 O    -2.41390    0.02557   -0.79075
 52 O     2.41390    0.02557   -0.79075
 53 O    -0.00000    0.01428   -0.14836
 54 O    -0.00000    0.01223    0.15166
 55 Sn    0.00000   -0.02251    0.97228
 56 Sn    0.00000   -0.10384    0.42930
 57 O    -0.96447   -0.03218   -0.07125
 58 O     0.96447   -0.03218   -0.07125
 59 O    -0.00000    0.01008   -0.56371
 60 O     0.00000   -0.00096    0.03643
 61 Sn    0.00000   -0.01137   -0.08589
 62 Sn    0.00000   -0.01032   -0.04356
 63 O     0.01500    0.00714    0.01856
 64 O    -0.01500    0.00714    0.01856
 65 O     0.00000   -0.01988    0.15092
 66 O     0.00000   -0.04107    0.02072
 67 Sn    0.00000   -0.09564    0.11880
 68 Sn   -0.00000    0.24278   -0.18275
 69 O    -0.39233   -0.42699    0.33010
 70 O     0.39233   -0.42699    0.33010
 71 O     0.00000   -0.05678   -0.09035
 72 N    -0.00000    0.29479    0.21469
 73 N    -0.00000    0.39151   -0.35682
 74 O     0.00000   -0.22709    0.23659
 75 O    -0.00000    0.12149    0.13327

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                
       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    3.203409   24.896902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.053777   26.130224    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.717554   27.149696    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.561732   24.571423    ( 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  21:11:51  -2.29   +inf  -458.018831    3      1      
iter:   2  21:13:51  -2.69  -2.58  -458.433992    4      1      
iter:   3  21:15:50  -3.25  -2.43  -457.983379    5      1      
iter:   4  21:17:50  -3.76  -3.08  -457.960760    3      1      
iter:   5  21:19:49  -3.94  -3.25  -457.946077    3      1      
iter:   6  21:21:49  -3.93  -3.49  -457.937653    3      1      
iter:   7  21:23:48  -4.31  -3.65  -457.940363    3      1      
iter:   8  21:25:48  -4.52  -3.73  -457.933627    3      1      
iter:   9  21:27:47  -4.74  -3.60  -457.939988    3      1      
iter:  10  21:29:47  -5.38  -3.99  -457.938573    2      1      
iter:  11  21:31:48  -5.61  -4.13  -457.938421    2      1      
iter:  12  21:33:49  -5.52  -4.32  -457.937902    2      1      
iter:  13  21:35:49  -6.03  -4.45  -457.938066    2      1      
iter:  14  21:37:49  -6.38  -4.58  -457.938243    2      1      
iter:  15  21:39:50  -6.63  -4.77  -457.937847    2      1      
iter:  16  21:41:30  -6.88  -4.84  -457.938201    2      1      
iter:  17  21:43:10  -7.21  -4.96  -457.938020    2      1      
iter:  18  21:44:50  -7.37  -5.07  -457.938149    2      1      
iter:  19  21:46:30  -7.66  -5.16  -457.938180    2      1      

Converged after 19 iterations.

Dipole moment: (-61.833271, -42.612662, -0.339538) |e|*Ang

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

Kinetic:       +810.030503
Potential:     -764.209363
External:        +0.000000
XC:            -523.452741
Entropy (-ST):   -0.469061
Local:          +19.927952
--------------------------
Free energy:   -458.172711
Extrapolated:  -457.938180

Fermi level: -6.79464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.96386    0.18767
  0   322     -6.93382    0.17797
  0   323     -6.76182    0.09304
  0   324     -6.66688    0.04843

  1   321     -6.96981    0.37874
  1   322     -6.93484    0.35666
  1   323     -6.75647    0.18032
  1   324     -6.32899    0.00418



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34358
  1 Sn   -0.00000    0.00152   -2.24127
  2 Sn   -0.00000    0.01381    1.63572
  3 O    -2.39113   -0.00035   -0.76978
  4 O     2.39113   -0.00035   -0.76978
  5 O     0.00000   -0.01534   -0.14998
  6 O     0.00000   -0.01499    0.15416
  7 Sn    0.00000   -0.00152    0.93515
  8 Sn   -0.00000    0.13766    0.47871
  9 O    -0.91889    0.01438   -0.02770
 10 O     0.91889    0.01438   -0.02770
 11 O    -0.00000    0.01720   -0.54948
 12 O    -0.00000    0.00185    0.03677
 13 Sn   -0.00000    0.03099   -0.06435
 14 Sn   -0.00000    0.01263    0.00725
 15 O     0.01836   -0.00496    0.00755
 16 O    -0.01836   -0.00496    0.00755
 17 O     0.00000   -0.00760    0.06111
 18 O     0.00000   -0.00952   -0.01269
 19 Sn   -0.00000    0.05124    0.15069
 20 Sn   -0.00000    0.15494   -0.31974
 21 O    -0.10533    0.02632    0.11012
 22 O     0.10533    0.02632    0.11012
 23 O    -0.00000    0.01021   -0.04780
 24 O    -0.00000    0.00004    1.30055
 25 Sn    0.00000   -0.00596   -2.19442
 26 Sn    0.00000   -0.00060    1.61075
 27 O    -2.41334   -0.02531   -0.78980
 28 O     2.41334   -0.02531   -0.78980
 29 O    -0.00000    0.00171   -0.21349
 30 O    -0.00000    0.00209    0.18110
 31 Sn   -0.00000    0.02230    0.96809
 32 Sn    0.00000   -0.02405    0.63687
 33 O    -0.95563    0.03151   -0.08386
 34 O     0.95563    0.03151   -0.08386
 35 O    -0.00000    0.01111   -0.54830
 36 O     0.00000   -0.00082    0.02108
 37 Sn    0.00000   -0.00481   -0.05738
 38 Sn   -0.00000    0.00665   -0.01508
 39 O     0.02597   -0.00385    0.00902
 40 O    -0.02597   -0.00385    0.00902
 41 O    -0.00000    0.01873    0.08319
 42 O    -0.00000    0.03624   -0.03497
 43 Sn   -0.00000    0.04034    0.04833
 44 Sn    0.00000   -0.38383   -0.44588
 45 O    -0.06732    0.19763   -0.13379
 46 O     0.06732    0.19763   -0.13379
 47 O    -0.00000    0.04227   -0.12595
 48 O     0.00000   -0.00171    1.34453
 49 Sn   -0.00000    0.00446   -2.19630
 50 Sn    0.00000   -0.01336    1.63392
 51 O    -2.41313    0.02556   -0.78941
 52 O     2.41313    0.02556   -0.78941
 53 O    -0.00000    0.01429   -0.14616
 54 O    -0.00000    0.01223    0.15413
 55 Sn    0.00000   -0.02249    0.96963
 56 Sn    0.00000   -0.10384    0.42585
 57 O    -0.96446   -0.03222   -0.07003
 58 O     0.96446   -0.03222   -0.07003
 59 O    -0.00000    0.01012   -0.56136
 60 O     0.00000   -0.00091    0.03920
 61 Sn    0.00000   -0.01041   -0.09163
 62 Sn    0.00000   -0.01047   -0.04637
 63 O     0.01631    0.00693    0.01980
 64 O    -0.01631    0.00693    0.01980
 65 O     0.00000   -0.02137    0.15538
 66 O     0.00000   -0.04305    0.01955
 67 Sn    0.00000   -0.09717    0.12840
 68 Sn   -0.00000    0.25450   -0.18507
 69 O    -0.40172   -0.44118    0.33749
 70 O     0.40172   -0.44118    0.33749
 71 O     0.00000   -0.05931   -0.09549
 72 N    -0.00000    0.21793    0.37509
 73 N    -0.00000    0.37451   -0.22156
 74 O     0.00000   -0.30518    0.05615
 75 O    -0.00000    0.21302   -0.10680

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                
       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    3.200965   24.902563    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.062145   26.123604    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.716020   27.152713    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.554793   24.572643    ( 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  21:50:29  -2.98   +inf  -458.150318    4      1      
iter:   2  21:52:29  -3.22  -2.71  -457.999320    5      1      
iter:   3  21:54:29  -3.67  -2.64  -457.994096    4      1      
iter:   4  21:56:28  -4.19  -3.08  -457.962960    4      1      
iter:   5  21:58:28  -4.03  -3.41  -457.944669    3      1      
iter:   6  22:00:28  -3.93  -3.51  -457.950210    3      1      
iter:   7  22:02:29  -4.68  -3.71  -457.948932    3      1      
iter:   8  22:04:29  -5.00  -3.83  -457.947721    2      1      
iter:   9  22:06:29  -5.14  -3.89  -457.945728    3      1      
iter:  10  22:08:29  -5.16  -4.15  -457.945128    2      1      
iter:  11  22:10:29  -5.30  -4.24  -457.945818    2      1      
iter:  12  22:12:29  -5.89  -4.51  -457.946001    2      1      
iter:  13  22:14:22  -6.12  -4.58  -457.946041    2      1      
iter:  14  22:16:09  -6.80  -4.91  -457.946063    2      1      
iter:  15  22:17:49  -7.18  -4.96  -457.945955    2      1      
iter:  16  22:19:28  -7.25  -5.01  -457.946074    2      1      
iter:  17  22:21:08  -7.35  -5.16  -457.945947    2      1      
iter:  18  22:22:48  -7.54  -5.39  -457.946011    2      1      

Converged after 18 iterations.

Dipole moment: (-61.833794, -42.623109, -0.325244) |e|*Ang

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

Kinetic:       +810.668503
Potential:     -764.636110
External:        +0.000000
XC:            -523.682594
Entropy (-ST):   -0.456747
Local:          +19.932563
--------------------------
Free energy:   -458.174385
Extrapolated:  -457.946011

Fermi level: -6.78280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.95378    0.18818
  0   322     -6.93537    0.18253
  0   323     -6.74222    0.08887
  0   324     -6.65516    0.04848

  1   321     -6.96012    0.37993
  1   322     -6.93446    0.36446
  1   323     -6.73580    0.17094
  1   324     -6.31768    0.00420



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34325
  1 Sn   -0.00000    0.00151   -2.24291
  2 Sn   -0.00000    0.01380    1.63552
  3 O    -2.39032   -0.00035   -0.77003
  4 O     2.39032   -0.00035   -0.77003
  5 O     0.00000   -0.01533   -0.15000
  6 O     0.00000   -0.01499    0.15435
  7 Sn    0.00000   -0.00153    0.93423
  8 Sn   -0.00000    0.13766    0.47763
  9 O    -0.91896    0.01439   -0.02765
 10 O     0.91896    0.01439   -0.02765
 11 O    -0.00000    0.01724   -0.54886
 12 O    -0.00000    0.00190    0.03768
 13 Sn   -0.00000    0.03067   -0.06605
 14 Sn   -0.00000    0.01241    0.00644
 15 O     0.01854   -0.00492    0.00802
 16 O    -0.01854   -0.00492    0.00802
 17 O     0.00000   -0.00737    0.06369
 18 O     0.00000   -0.00930   -0.01340
 19 Sn   -0.00000    0.05237    0.15267
 20 Sn   -0.00000    0.14323   -0.34512
 21 O    -0.10620    0.02741    0.11235
 22 O     0.10620    0.02741    0.11235
 23 O    -0.00000    0.01131   -0.04573
 24 O    -0.00000    0.00004    1.30019
 25 Sn    0.00000   -0.00596   -2.19605
 26 Sn    0.00000   -0.00060    1.61055
 27 O    -2.41253   -0.02531   -0.79004
 28 O     2.41253   -0.02531   -0.79004
 29 O    -0.00000    0.00170   -0.21349
 30 O    -0.00000    0.00209    0.18130
 31 Sn   -0.00000    0.02233    0.96715
 32 Sn    0.00000   -0.02403    0.63579
 33 O    -0.95571    0.03152   -0.08381
 34 O     0.95571    0.03152   -0.08381
 35 O    -0.00000    0.01109   -0.54767
 36 O     0.00000   -0.00083    0.02193
 37 Sn    0.00000   -0.00456   -0.05970
 38 Sn   -0.00000    0.00677   -0.01600
 39 O     0.02625   -0.00382    0.00960
 40 O    -0.02625   -0.00382    0.00960
 41 O    -0.00000    0.01796    0.08491
 42 O    -0.00000    0.03529   -0.03621
 43 Sn   -0.00000    0.04194    0.05214
 44 Sn    0.00000   -0.38741   -0.41290
 45 O    -0.07364    0.19119   -0.12450
 46 O     0.07364    0.19119   -0.12450
 47 O    -0.00000    0.04053   -0.12931
 48 O     0.00000   -0.00169    1.34420
 49 Sn   -0.00000    0.00446   -2.19794
 50 Sn    0.00000   -0.01336    1.63372
 51 O    -2.41233    0.02556   -0.78965
 52 O     2.41233    0.02556   -0.78965
 53 O    -0.00000    0.01429   -0.14618
 54 O    -0.00000    0.01224    0.15432
 55 Sn    0.00000   -0.02251    0.96872
 56 Sn    0.00000   -0.10386    0.42484
 57 O    -0.96452   -0.03224   -0.06998
 58 O     0.96452   -0.03224   -0.06998
 59 O    -0.00000    0.01011   -0.56074
 60 O     0.00000   -0.00094    0.03993
 61 Sn    0.00000   -0.01033   -0.09322
 62 Sn    0.00000   -0.01041   -0.04740
 63 O     0.01649    0.00688    0.02029
 64 O    -0.01649    0.00688    0.02029
 65 O     0.00000   -0.02116    0.15685
 66 O     0.00000   -0.04291    0.01947
 67 Sn    0.00000   -0.10024    0.13278
 68 Sn   -0.00000    0.25278   -0.18679
 69 O    -0.40437   -0.44393    0.34049
 70 O     0.40437   -0.44393    0.34049
 71 O     0.00000   -0.05848   -0.09558
 72 N    -0.00000    0.15789    0.07824
 73 N    -0.00000    0.35467    0.37656
 74 O     0.00000   -0.44602   -0.09124
 75 O    -0.00000    0.41544   -0.27203

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                
       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    3.208840   24.905065    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.062411   26.131854    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.706625   27.162522    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.557797   24.569747    ( 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  22:26:48  -3.05   +inf  -457.938827    3      1      
iter:   2  22:28:49  -3.72  -3.37  -457.985242    4      1      
iter:   3  22:30:49  -4.20  -3.26  -457.952998    3      1      
iter:   4  22:32:50  -4.39  -3.89  -457.950868    3      1      
iter:   5  22:34:51  -4.73  -3.91  -457.953469    3      1      
iter:   6  22:36:50  -5.01  -3.99  -457.953721    2      1      
iter:   7  22:38:50  -5.23  -4.09  -457.952435    3      1      
iter:   8  22:40:49  -5.29  -4.38  -457.952885    2      1      
iter:   9  22:42:50  -5.80  -4.45  -457.952460    2      1      
iter:  10  22:44:50  -6.14  -4.59  -457.952514    2      1      
iter:  11  22:46:51  -6.46  -4.73  -457.952417    2      1      
iter:  12  22:48:51  -6.93  -4.84  -457.952353    2      1      
iter:  13  22:50:31  -7.09  -4.88  -457.952680    2      1      
iter:  14  22:52:11  -7.17  -5.04  -457.952555    2      1      
iter:  15  22:53:50  -7.42  -5.17  -457.952586    2      1      

Converged after 15 iterations.

Dipole moment: (-61.833926, -42.621409, -0.316221) |e|*Ang

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

Kinetic:       +810.561095
Potential:     -764.546337
External:        +0.000000
XC:            -523.669822
Entropy (-ST):   -0.458631
Local:          +19.931793
--------------------------
Free energy:   -458.181902
Extrapolated:  -457.952586

Fermi level: -6.77506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -6.94644    0.18829
  0   322     -6.92511    0.18170
  0   323     -6.73570    0.08952
  0   324     -6.64777    0.04861

  1   321     -6.95251    0.38001
  1   322     -6.92492    0.36327
  1   323     -6.72933    0.17228
  1   324     -6.31022    0.00422



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34352
  1 Sn   -0.00000    0.00151   -2.24239
  2 Sn   -0.00000    0.01380    1.63607
  3 O    -2.38986   -0.00035   -0.76965
  4 O     2.38986   -0.00035   -0.76965
  5 O     0.00000   -0.01533   -0.14978
  6 O     0.00000   -0.01499    0.15471
  7 Sn    0.00000   -0.00153    0.93421
  8 Sn   -0.00000    0.13764    0.47731
  9 O    -0.91901    0.01438   -0.02752
 10 O     0.91901    0.01438   -0.02752
 11 O    -0.00000    0.01723   -0.54878
 12 O    -0.00000    0.00188    0.03781
 13 Sn   -0.00000    0.03066   -0.06658
 14 Sn   -0.00000    0.01242    0.00618
 15 O     0.01870   -0.00494    0.00791
 16 O    -0.01870   -0.00494    0.00791
 17 O     0.00000   -0.00722    0.06406
 18 O     0.00000   -0.00924   -0.01319
 19 Sn   -0.00000    0.05247    0.15252
 20 Sn   -0.00000    0.14542   -0.34115
 21 O    -0.10660    0.02708    0.11118
 22 O     0.10660    0.02708    0.11118
 23 O    -0.00000    0.01099   -0.04780
 24 O    -0.00000    0.00004    1.30046
 25 Sn    0.00000   -0.00595   -2.19555
 26 Sn    0.00000   -0.00060    1.61110
 27 O    -2.41207   -0.02530   -0.78966
 28 O     2.41207   -0.02530   -0.78966
 29 O    -0.00000    0.00170   -0.21327
 30 O    -0.00000    0.00209    0.18166
 31 Sn   -0.00000    0.02234    0.96710
 32 Sn    0.00000   -0.02403    0.63543
 33 O    -0.95576    0.03152   -0.08370
 34 O     0.95576    0.03152   -0.08370
 35 O    -0.00000    0.01110   -0.54763
 36 O     0.00000   -0.00083    0.02218
 37 Sn    0.00000   -0.00479   -0.06011
 38 Sn   -0.00000    0.00672   -0.01601
 39 O     0.02644   -0.00387    0.00943
 40 O    -0.02644   -0.00387    0.00943
 41 O    -0.00000    0.01798    0.08499
 42 O    -0.00000    0.03541   -0.03609
 43 Sn   -0.00000    0.04289    0.05282
 44 Sn    0.00000   -0.38581   -0.45651
 45 O    -0.07740    0.19526   -0.12214
 46 O     0.07740    0.19526   -0.12214
 47 O    -0.00000    0.04101   -0.12897
 48 O     0.00000   -0.00170    1.34447
 49 Sn   -0.00000    0.00445   -2.19743
 50 Sn    0.00000   -0.01336    1.63428
 51 O    -2.41186    0.02555   -0.78928
 52 O     2.41186    0.02555   -0.78928
 53 O    -0.00000    0.01429   -0.14597
 54 O    -0.00000    0.01223    0.15467
 55 Sn    0.00000   -0.02252    0.96866
 56 Sn    0.00000   -0.10383    0.42452
 57 O    -0.96458   -0.03224   -0.06987
 58 O     0.96458   -0.03224   -0.06987
 59 O    -0.00000    0.01011   -0.56067
 60 O     0.00000   -0.00091    0.04017
 61 Sn    0.00000   -0.01008   -0.09406
 62 Sn    0.00000   -0.01035   -0.04766
 63 O     0.01672    0.00693    0.02012
 64 O    -0.01672    0.00693    0.02012
 65 O     0.00000   -0.02136    0.15713
 66 O     0.00000   -0.04308    0.01918
 67 Sn    0.00000   -0.10136    0.13326
 68 Sn   -0.00000    0.25432   -0.18789
 69 O    -0.40736   -0.44725    0.34221
 70 O     0.40736   -0.44725    0.34221
 71 O     0.00000   -0.05906   -0.09582
 72 N    -0.00000    0.01845    0.25142
 73 N    -0.00000    0.33542   -0.14550
 74 O     0.00000   -0.32116    0.09206
 75 O    -0.00000    0.42998   -0.13856

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                
       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    3.210390   24.906419    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.077654   26.126235    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.699586   27.165309    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.563411   24.553015    ( 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  22:57:50  -2.69   +inf  -458.224465    4      1      
iter:   2  22:59:51  -3.05  -2.70  -458.002851    5      1      
iter:   3  23:01:53  -3.52  -2.68  -458.034035    4      1      
iter:   4  23:03:53  -4.01  -3.02  -457.991435    4      1      
iter:   5  23:05:54  -3.98  -3.32  -457.973058    3      1      
iter:   6  23:07:56  -3.96  -3.54  -457.963985    3      1      
iter:   7  23:09:55  -4.67  -3.52  -457.973081    2      1      
iter:   8  23:11:57  -5.16  -3.87  -457.972097    2      1      
iter:   9  23:13:58  -5.12  -3.93  -457.971040    2      1      
iter:  10  23:15:58  -5.17  -4.16  -457.970937    2      1      
iter:  11  23:17:58  -5.45  -4.26  -457.971428    2      1      
iter:  12  23:19:58  -6.14  -4.49  -457.971364    2      1      
