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

User:   hao@node056.cluster
Date:   Sun Jan 16 21:20:37 2022
Arch:   x86_64
Pid:    78370
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: 126.51 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               
                                  
            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    2.579813   25.333408    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.230164   26.269450    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.928873   27.227016    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.025243   24.442076    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -532.802992    3      1      
iter:   2  21:25:19  -0.10  -0.88  -511.611800    4      1      
iter:   3  21:27:16  +0.10  -0.94  -468.277087    36     1      
iter:   4  21:29:15  +0.10  -1.17  -461.902162    35     1      
iter:   5  21:31:16  -0.61  -1.28  -460.172162    35     1      
iter:   6  21:33:15  -1.08  -1.32  -458.177267    34     1      
iter:   7  21:35:15  -1.36  -1.36  -463.360368    34     1      
iter:   8  21:37:16  -1.67  -1.41  -458.931426    4      1      
iter:   9  21:39:16  -1.77  -1.43  -458.225915    5      1      
iter:  10  21:41:17  -1.93  -1.46  -463.001517    4      1      
iter:  11  21:43:16  -1.87  -1.57  -457.920976    34     1      
iter:  12  21:45:18  -1.58  -1.64  -462.288250    33     1      
iter:  13  21:47:17  -1.63  -1.68  -459.037405    32     1      
iter:  14  21:49:19  -2.32  -2.19  -458.804446    4      1      
iter:  15  21:51:20  -2.06  -2.18  -457.969542    5      1      
iter:  16  21:53:21  -2.12  -2.15  -458.030667    4      1      
iter:  17  21:55:19  -2.60  -2.22  -458.131770    4      1      
iter:  18  21:57:16  -2.58  -2.24  -458.014334    4      1      
iter:  19  21:59:13  -3.05  -2.41  -457.988050    4      1      
iter:  20  22:01:13  -3.30  -2.39  -457.937587    4      1      
iter:  21  22:03:11  -3.50  -2.67  -457.919489    4      1      
iter:  22  22:05:10  -3.69  -2.71  -457.917460    3      1      
iter:  23  22:07:09  -3.78  -2.80  -457.915088    3      1      
iter:  24  22:09:07  -4.18  -2.93  -457.920049    3      1      
iter:  25  22:11:06  -4.23  -2.95  -457.917092    3      1      
iter:  26  22:13:05  -4.42  -3.05  -457.917959    3      1      
iter:  27  22:15:02  -4.80  -3.11  -457.916774    3      1      
iter:  28  22:17:00  -4.75  -3.19  -457.916912    3      1      
iter:  29  22:18:57  -4.96  -3.28  -457.917233    3      1      
iter:  30  22:20:54  -5.06  -3.36  -457.916760    3      1      
iter:  31  22:22:53  -5.19  -3.51  -457.919438    3      1      
iter:  32  22:24:50  -5.45  -3.58  -457.918914    3      1      
iter:  33  22:26:48  -5.45  -3.82  -457.918934    2      1      
iter:  34  22:28:46  -5.67  -4.05  -457.918589    2      1      
iter:  35  22:30:44  -6.37  -4.18  -457.918583    2      1      
iter:  36  22:32:41  -6.47  -4.22  -457.918353    2      1      
iter:  37  22:34:38  -6.47  -4.34  -457.918435    2      1      
iter:  38  22:36:36  -6.61  -4.45  -457.918481    2      1      
iter:  39  22:38:34  -6.96  -4.57  -457.918524    2      1      
iter:  40  22:40:31  -7.58  -4.66  -457.918385    2      1      

Converged after 40 iterations.

Dipole moment: (-61.810828, -42.648693, -0.607130) |e|*Ang

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

Kinetic:       +817.469263
Potential:     -772.255488
External:        +0.000000
XC:            -522.727832
Entropy (-ST):   -0.554300
Local:          +19.872822
--------------------------
Free energy:   -458.195535
Extrapolated:  -457.918385

Fermi level: -7.02197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.13986    0.16995
  0   322     -7.10008    0.15243
  0   323     -7.04092    0.12161
  0   324     -6.87786    0.04253

  1   321     -7.15287    0.34993
  1   322     -7.10148    0.30619
  1   323     -7.04069    0.24297
  1   324     -6.54224    0.00364



Forces in eV/Ang:
  0 O    -0.00000    0.00166    1.33860
  1 Sn   -0.00000    0.00138   -2.22521
  2 Sn   -0.00000    0.01381    1.64601
  3 O    -2.38836   -0.00030   -0.77313
  4 O     2.38836   -0.00030   -0.77313
  5 O     0.00000   -0.01521   -0.16472
  6 O     0.00000   -0.01481    0.13628
  7 Sn    0.00000   -0.00240    0.95579
  8 Sn   -0.00000    0.13695    0.50885
  9 O    -0.91665    0.01585   -0.03647
 10 O     0.91665    0.01585   -0.03647
 11 O    -0.00000    0.01823   -0.56682
 12 O    -0.00000    0.00378    0.01265
 13 Sn   -0.00000    0.00274   -0.00467
 14 Sn   -0.00000    0.00536    0.02043
 15 O     0.00547    0.00321   -0.00295
 16 O    -0.00547    0.00321   -0.00295
 17 O     0.00000   -0.00494    0.02187
 18 O     0.00000   -0.01170   -0.01391
 19 Sn   -0.00000    0.03902    0.08813
 20 Sn   -0.00000    0.11159   -0.33654
 21 O    -0.06108    0.06791    0.08768
 22 O     0.06108    0.06791    0.08768
 23 O    -0.00000    0.00571   -0.03582
 24 O    -0.00000    0.00004    1.29541
 25 Sn    0.00000   -0.00599   -2.17847
 26 Sn    0.00000   -0.00054    1.62123
 27 O    -2.41056   -0.02532   -0.79309
 28 O     2.41056   -0.02532   -0.79309
 29 O    -0.00000    0.00146   -0.22829
 30 O    -0.00000    0.00172    0.16297
 31 Sn   -0.00000    0.02288    0.98787
 32 Sn    0.00000   -0.02240    0.67045
 33 O    -0.95396    0.03087   -0.09203
 34 O     0.95396    0.03087   -0.09203
 35 O    -0.00000    0.00907   -0.56657
 36 O     0.00000   -0.00279   -0.01006
 37 Sn   -0.00000    0.00709   -0.00639
 38 Sn   -0.00000    0.01846   -0.00343
 39 O     0.01151   -0.00475    0.00192
 40 O    -0.01151   -0.00475    0.00192
 41 O     0.00000   -0.00794    0.02603
 42 O     0.00000   -0.00921   -0.01012
 43 Sn    0.00000   -0.00631    0.02119
 44 Sn    0.00000   -0.04187   -0.24128
 45 O    -0.08167   -0.01380    0.04425
 46 O     0.08167   -0.01380    0.04425
 47 O     0.00000   -0.01464   -0.01863
 48 O     0.00000   -0.00173    1.33949
 49 Sn   -0.00000    0.00463   -2.18014
 50 Sn    0.00000   -0.01342    1.64444
 51 O    -2.41037    0.02553   -0.79275
 52 O     2.41037    0.02553   -0.79275
 53 O    -0.00000    0.01441   -0.16108
 54 O    -0.00000    0.01242    0.13583
 55 Sn    0.00000   -0.02214    0.99095
 56 Sn    0.00000   -0.10476    0.46249
 57 O    -0.96153   -0.03306   -0.07927
 58 O     0.96153   -0.03306   -0.07927
 59 O    -0.00000    0.01094   -0.57976
 60 O     0.00000   -0.00115   -0.00125
 61 Sn   -0.00000    0.00829   -0.00591
 62 Sn    0.00000   -0.01443   -0.00904
 63 O    -0.00137   -0.00062    0.00473
 64 O     0.00137   -0.00062    0.00473
 65 O    -0.00000    0.01170    0.04108
 66 O    -0.00000    0.01526   -0.00953
 67 Sn    0.00000   -0.01206    0.05627
 68 Sn    0.00000   -0.05786    0.02058
 69 O     0.04346    0.04664   -0.07061
 70 O    -0.04346    0.04664   -0.07061
 71 O     0.00000   -0.00089   -0.03761
 72 N     0.00000   -0.26303    0.09630
 73 N    -0.00000    0.03723    0.15843
 74 O     0.00000   -0.07897    0.03505
 75 O    -0.00000    0.18566   -0.05556

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    2.579286   25.331951    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.230468   26.270847    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.928893   27.225530    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.025744   24.442294    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -4.38   +inf  -457.920347    3      1      
iter:   2  22:53:14  -4.93  -3.76  -457.918823    3      1      
iter:   3  22:55:15  -5.14  -3.83  -457.918433    3      1      
iter:   4  22:57:17  -5.09  -4.11  -457.920181    3      1      
iter:   5  22:59:19  -5.45  -4.05  -457.917966    3      1      
iter:   6  23:01:20  -5.89  -4.41  -457.918281    2      1      
iter:   7  23:03:20  -6.05  -4.49  -457.918299    3      1      
iter:   8  23:05:19  -5.92  -4.59  -457.918291    2      1      
iter:   9  23:07:18  -6.12  -4.69  -457.918156    2      1      
iter:  10  23:09:14  -6.68  -4.98  -457.918098    2      1      
iter:  11  23:11:04  -7.53  -5.03  -457.918334    2      1      

Converged after 11 iterations.

Dipole moment: (-61.810778, -42.648485, -0.599482) |e|*Ang

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

Kinetic:       +817.195785
Potential:     -772.028287
External:        +0.000000
XC:            -522.694355
Entropy (-ST):   -0.553635
Local:          +19.885340
--------------------------
Free energy:   -458.195152
Extrapolated:  -457.918334

Fermi level: -7.01514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.13331    0.17006
  0   322     -7.09250    0.15207
  0   323     -7.03400    0.12156
  0   324     -6.87176    0.04278

  1   321     -7.14630    0.35013
  1   322     -7.09390    0.30548
  1   323     -7.03378    0.24288
  1   324     -6.53616    0.00366



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34033
  1 Sn   -0.00000    0.00138   -2.22626
  2 Sn   -0.00000    0.01377    1.64843
  3 O    -2.38984   -0.00030   -0.77401
  4 O     2.38984   -0.00030   -0.77401
  5 O     0.00000   -0.01520   -0.16545
  6 O     0.00000   -0.01481    0.13696
  7 Sn    0.00000   -0.00241    0.95583
  8 Sn   -0.00000    0.13701    0.50846
  9 O    -0.91726    0.01585   -0.03704
 10 O     0.91726    0.01585   -0.03704
 11 O    -0.00000    0.01827   -0.56741
 12 O    -0.00000    0.00379    0.01320
 13 Sn   -0.00000    0.00281   -0.00486
 14 Sn   -0.00000    0.00536    0.02052
 15 O     0.00525    0.00313   -0.00329
 16 O    -0.00525    0.00313   -0.00329
 17 O     0.00000   -0.00504    0.02025
 18 O     0.00000   -0.01171   -0.01452
 19 Sn   -0.00000    0.03818    0.09035
 20 Sn   -0.00000    0.11192   -0.33518
 21 O    -0.06291    0.06721    0.08935
 22 O     0.06291    0.06721    0.08935
 23 O    -0.00000    0.00582   -0.03399
 24 O    -0.00000    0.00004    1.29721
 25 Sn    0.00000   -0.00594   -2.17955
 26 Sn    0.00000   -0.00054    1.62360
 27 O    -2.41204   -0.02533   -0.79399
 28 O     2.41204   -0.02533   -0.79399
 29 O    -0.00000    0.00146   -0.22908
 30 O    -0.00000    0.00173    0.16359
 31 Sn   -0.00000    0.02288    0.98796
 32 Sn    0.00000   -0.02241    0.66997
 33 O    -0.95458    0.03087   -0.09260
 34 O     0.95458    0.03087   -0.09260
 35 O    -0.00000    0.00907   -0.56702
 36 O     0.00000   -0.00278   -0.00984
 37 Sn   -0.00000    0.00680   -0.00655
 38 Sn   -0.00000    0.01844   -0.00323
 39 O     0.01117   -0.00479    0.00142
 40 O    -0.01117   -0.00479    0.00142
 41 O     0.00000   -0.00778    0.02612
 42 O     0.00000   -0.00916   -0.00937
 43 Sn    0.00000   -0.00580    0.02327
 44 Sn    0.00000   -0.04435   -0.23269
 45 O    -0.08239   -0.01350    0.04447
 46 O     0.08239   -0.01350    0.04447
 47 O     0.00000   -0.01471   -0.01791
 48 O     0.00000   -0.00172    1.34122
 49 Sn   -0.00000    0.00457   -2.18121
 50 Sn    0.00000   -0.01339    1.64688
 51 O    -2.41185    0.02554   -0.79365
 52 O     2.41185    0.02554   -0.79365
 53 O    -0.00000    0.01441   -0.16179
 54 O    -0.00000    0.01242    0.13652
 55 Sn    0.00000   -0.02214    0.99104
 56 Sn    0.00000   -0.10479    0.46208
 57 O    -0.96216   -0.03306   -0.07983
 58 O     0.96216   -0.03306   -0.07983
 59 O    -0.00000    0.01091   -0.58041
 60 O     0.00000   -0.00116   -0.00062
 61 Sn   -0.00000    0.00853   -0.00591
 62 Sn    0.00000   -0.01443   -0.00914
 63 O    -0.00169   -0.00051    0.00433
 64 O     0.00169   -0.00051    0.00433
 65 O    -0.00000    0.01157    0.03977
 66 O    -0.00000    0.01515   -0.00945
 67 Sn    0.00000   -0.01165    0.05597
 68 Sn    0.00000   -0.05687    0.01988
 69 O     0.04261    0.04737   -0.07024
 70 O    -0.04261    0.04737   -0.07024
 71 O     0.00000   -0.00092   -0.03780
 72 N     0.00000   -0.09468    0.35750
 73 N     0.00000   -0.21808   -0.21211
 74 O    -0.00000    0.01534    0.18279
 75 O    -0.00000    0.17694   -0.04365

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    2.579814   25.331631    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.228685   26.270081    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.929788   27.224102    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.026641   24.442798    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:19:36  -4.48   +inf  -457.913057    3      1      
iter:   2  23:21:38  -4.68  -3.60  -457.939888    4      1      
iter:   3  23:23:39  -4.93  -3.29  -457.918679    4      1      
iter:   4  23:25:41  -5.44  -4.28  -457.917878    3      1      
iter:   5  23:27:43  -5.79  -4.34  -457.918017    2      1      
iter:   6  23:29:44  -6.08  -4.49  -457.918196    3      1      
iter:   7  23:31:45  -6.60  -4.71  -457.918151    2      1      
iter:   8  23:33:47  -6.59  -4.80  -457.918200    3      1      
iter:   9  23:35:49  -6.96  -4.96  -457.918138    2      1      
iter:  10  23:37:51  -6.95  -5.03  -457.918218    2      1      
iter:  11  23:39:51  -7.38  -5.19  -457.918314    2      1      
iter:  12  23:41:41  -7.94  -5.17  -457.918230    2      1      

Converged after 12 iterations.

Dipole moment: (-61.810842, -42.648951, -0.602482) |e|*Ang

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

Kinetic:       +817.334413
Potential:     -772.140533
External:        +0.000000
XC:            -522.716623
Entropy (-ST):   -0.554013
Local:          +19.881520
--------------------------
Free energy:   -458.195236
Extrapolated:  -457.918230

Fermi level: -7.01813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.13615    0.16999
  0   322     -7.09605    0.15233
  0   323     -7.03698    0.12155
  0   324     -6.87408    0.04255

  1   321     -7.14918    0.35004
  1   322     -7.09746    0.30601
  1   323     -7.03676    0.24286
  1   324     -6.53845    0.00364



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34001
  1 Sn   -0.00000    0.00138   -2.22576
  2 Sn   -0.00000    0.01377    1.64860
  3 O    -2.39024   -0.00030   -0.77446
  4 O     2.39024   -0.00030   -0.77446
  5 O     0.00000   -0.01520   -0.16583
  6 O     0.00000   -0.01481    0.13671
  7 Sn    0.00000   -0.00242    0.95575
  8 Sn   -0.00000    0.13700    0.50824
  9 O    -0.91726    0.01586   -0.03704
 10 O     0.91726    0.01586   -0.03704
 11 O    -0.00000    0.01829   -0.56731
 12 O    -0.00000    0.00381    0.01340
 13 Sn   -0.00000    0.00272   -0.00501
 14 Sn   -0.00000    0.00537    0.02060
 15 O     0.00516    0.00316   -0.00313
 16 O    -0.00516    0.00316   -0.00313
 17 O     0.00000   -0.00489    0.02075
 18 O     0.00000   -0.01154   -0.01335
 19 Sn   -0.00000    0.03909    0.08926
 20 Sn   -0.00000    0.11125   -0.33616
 21 O    -0.06289    0.06776    0.08943
 22 O     0.06289    0.06776    0.08943
 23 O    -0.00000    0.00565   -0.03593
 24 O    -0.00000    0.00004    1.29689
 25 Sn    0.00000   -0.00594   -2.17905
 26 Sn    0.00000   -0.00054    1.62377
 27 O    -2.41243   -0.02533   -0.79445
 28 O     2.41243   -0.02533   -0.79445
 29 O    -0.00000    0.00146   -0.22946
 30 O    -0.00000    0.00173    0.16335
 31 Sn   -0.00000    0.02287    0.98786
 32 Sn    0.00000   -0.02241    0.66980
 33 O    -0.95459    0.03088   -0.09259
 34 O     0.95459    0.03088   -0.09259
 35 O    -0.00000    0.00907   -0.56692
 36 O     0.00000   -0.00279   -0.00960
 37 Sn   -0.00000    0.00680   -0.00684
 38 Sn   -0.00000    0.01844   -0.00323
 39 O     0.01109   -0.00480    0.00162
 40 O    -0.01109   -0.00480    0.00162
 41 O     0.00000   -0.00784    0.02655
 42 O     0.00000   -0.00930   -0.00864
 43 Sn    0.00000   -0.00646    0.02054
 44 Sn    0.00000   -0.04091   -0.22686
 45 O    -0.08328   -0.01309    0.04519
 46 O     0.08328   -0.01309    0.04519
 47 O     0.00000   -0.01486   -0.01970
 48 O     0.00000   -0.00170    1.34090
 49 Sn   -0.00000    0.00457   -2.18071
 50 Sn    0.00000   -0.01339    1.64705
 51 O    -2.41224    0.02554   -0.79411
 52 O     2.41224    0.02554   -0.79411
 53 O    -0.00000    0.01440   -0.16217
 54 O    -0.00000    0.01242    0.13627
 55 Sn    0.00000   -0.02213    0.99094
 56 Sn    0.00000   -0.10479    0.46188
 57 O    -0.96217   -0.03307   -0.07983
 58 O     0.96217   -0.03307   -0.07983
 59 O    -0.00000    0.01090   -0.58031
 60 O     0.00000   -0.00118   -0.00042
 61 Sn   -0.00000    0.00863   -0.00615
 62 Sn    0.00000   -0.01444   -0.00907
 63 O    -0.00176   -0.00053    0.00449
 64 O     0.00176   -0.00053    0.00449
 65 O    -0.00000    0.01153    0.04001
 66 O    -0.00000    0.01515   -0.00876
 67 Sn    0.00000   -0.01175    0.05491
 68 Sn    0.00000   -0.05740    0.01895
 69 O     0.04285    0.04725   -0.07074
 70 O    -0.04285    0.04725   -0.07074
 71 O     0.00000   -0.00064   -0.03856
 72 N     0.00000   -0.22206    0.19679
 73 N     0.00000   -0.06015   -0.04252
 74 O     0.00000   -0.04579    0.13347
 75 O    -0.00000    0.19042   -0.05451

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    2.580461   25.328763    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.224119   26.267851    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.932310   27.219448    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.029639   24.444386    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.63   +inf  -457.915655    3      1      
iter:   2  23:47:45  -4.32  -3.96  -457.919649    3      1      
iter:   3  23:49:47  -4.75  -3.89  -457.916189    3      1      
iter:   4  23:51:49  -5.11  -4.14  -457.916982    3      1      
iter:   5  23:53:50  -5.26  -4.28  -457.916642    2      1      
iter:   6  23:55:52  -5.48  -4.37  -457.916805    3      1      
iter:   7  23:57:53  -5.68  -4.58  -457.916729    3      1      
iter:   8  23:59:55  -6.07  -4.73  -457.916768    2      1      
iter:   9  00:01:55  -6.50  -4.81  -457.916829    2      1      
iter:  10  00:03:54  -6.92  -4.89  -457.916655    3      1      
iter:  11  00:05:51  -7.32  -4.97  -457.916834    2      1      
iter:  12  00:07:50  -7.76  -5.12  -457.916801    2      1      

Converged after 12 iterations.

Dipole moment: (-61.810905, -42.650031, -0.610804) |e|*Ang

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

Kinetic:       +817.368738
Potential:     -772.167991
External:        +0.000000
XC:            -522.721114
Entropy (-ST):   -0.554118
Local:          +19.880625
--------------------------
Free energy:   -458.193861
Extrapolated:  -457.916801

Fermi level: -7.02507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.14310    0.17000
  0   322     -7.10363    0.15264
  0   323     -7.04344    0.12129
  0   324     -6.88093    0.04251

  1   321     -7.15610    0.35003
  1   322     -7.10507    0.30665
  1   323     -7.04323    0.24234
  1   324     -6.54528    0.00364



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34028
  1 Sn   -0.00000    0.00138   -2.22582
  2 Sn   -0.00000    0.01377    1.64850
  3 O    -2.39029   -0.00030   -0.77437
  4 O     2.39029   -0.00030   -0.77437
  5 O     0.00000   -0.01520   -0.16570
  6 O     0.00000   -0.01481    0.13682
  7 Sn    0.00000   -0.00242    0.95567
  8 Sn   -0.00000    0.13699    0.50808
  9 O    -0.91726    0.01587   -0.03697
 10 O     0.91726    0.01587   -0.03697
 11 O    -0.00000    0.01831   -0.56719
 12 O    -0.00000    0.00383    0.01351
 13 Sn   -0.00000    0.00253   -0.00505
 14 Sn   -0.00000    0.00530    0.02045
 15 O     0.00521    0.00322   -0.00313
 16 O    -0.00521    0.00322   -0.00313
 17 O     0.00000   -0.00464    0.02096
 18 O     0.00000   -0.01117   -0.01333
 19 Sn   -0.00000    0.03907    0.08976
 20 Sn   -0.00000    0.10943   -0.33388
 21 O    -0.06287    0.06802    0.08896
 22 O     0.06287    0.06802    0.08896
 23 O    -0.00000    0.00607   -0.03640
 24 O    -0.00000    0.00004    1.29715
 25 Sn    0.00000   -0.00594   -2.17911
 26 Sn    0.00000   -0.00054    1.62367
 27 O    -2.41249   -0.02534   -0.79435
 28 O     2.41249   -0.02534   -0.79435
 29 O    -0.00000    0.00146   -0.22932
 30 O    -0.00000    0.00172    0.16346
 31 Sn   -0.00000    0.02288    0.98777
 32 Sn    0.00000   -0.02240    0.66966
 33 O    -0.95460    0.03088   -0.09251
 34 O     0.95460    0.03088   -0.09251
 35 O    -0.00000    0.00905   -0.56680
 36 O     0.00000   -0.00281   -0.00949
 37 Sn   -0.00000    0.00687   -0.00708
 38 Sn   -0.00000    0.01851   -0.00340
 39 O     0.01114   -0.00479    0.00169
 40 O    -0.01114   -0.00479    0.00169
 41 O     0.00000   -0.00795    0.02663
 42 O     0.00000   -0.00955   -0.00866
 43 Sn    0.00000   -0.00616    0.02100
 44 Sn    0.00000   -0.03755   -0.19941
 45 O    -0.08539   -0.01009    0.04693
 46 O     0.08539   -0.01009    0.04693
 47 O     0.00000   -0.01549   -0.02050
 48 O     0.00000   -0.00170    1.34117
 49 Sn   -0.00000    0.00458   -2.18077
 50 Sn    0.00000   -0.01339    1.64695
 51 O    -2.41229    0.02554   -0.79401
 52 O     2.41229    0.02554   -0.79401
 53 O    -0.00000    0.01440   -0.16204
 54 O    -0.00000    0.01242    0.13638
 55 Sn    0.00000   -0.02213    0.99086
 56 Sn    0.00000   -0.10479    0.46177
 57 O    -0.96216   -0.03308   -0.07976
 58 O     0.96216   -0.03308   -0.07976
 59 O    -0.00000    0.01089   -0.58021
 60 O     0.00000   -0.00118   -0.00041
 61 Sn   -0.00000    0.00876   -0.00625
 62 Sn    0.00000   -0.01444   -0.00910
 63 O    -0.00172   -0.00059    0.00449
 64 O     0.00172   -0.00059    0.00449
 65 O    -0.00000    0.01152    0.03986
 66 O    -0.00000    0.01515   -0.00896
 67 Sn    0.00000   -0.01172    0.05523
 68 Sn    0.00000   -0.05733    0.01978
 69 O     0.04341    0.04671   -0.07199
 70 O    -0.04341    0.04671   -0.07199
 71 O     0.00000   -0.00044   -0.03926
 72 N     0.00000   -0.40248    0.01635
 73 N    -0.00000    0.23853    0.24959
 74 O     0.00000   -0.20559    0.03313
 75 O    -0.00000    0.19130   -0.06606

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    2.580385   25.323339    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.220566   26.266147    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.934230   27.212595    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.033285   24.446502    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:49  -3.48   +inf  -457.909936    4      1      
iter:   2  00:16:49  -4.04  -3.41  -457.948411    4      1      
iter:   3  00:18:47  -4.46  -3.16  -457.917440    4      1      
iter:   4  00:20:45  -4.76  -3.78  -457.914951    3      1      
iter:   5  00:22:42  -4.70  -4.11  -457.914218    3      1      
iter:   6  00:24:40  -5.35  -4.18  -457.914851    3      1      
iter:   7  00:26:38  -5.73  -4.49  -457.914714    3      1      
iter:   8  00:28:35  -5.96  -4.57  -457.915267    2      1      
iter:   9  00:30:32  -6.09  -4.58  -457.914950    3      1      
iter:  10  00:32:29  -6.62  -4.75  -457.914939    2      1      
iter:  11  00:34:27  -6.89  -4.87  -457.914848    2      1      
iter:  12  00:36:25  -7.06  -5.11  -457.914694    2      1      
iter:  13  00:38:22  -7.68  -5.05  -457.914864    2      1      

Converged after 13 iterations.

Dipole moment: (-61.810955, -42.650613, -0.609296) |e|*Ang

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

Kinetic:       +817.176464
Potential:     -772.006385
External:        +0.000000
XC:            -522.690736
Entropy (-ST):   -0.554009
Local:          +19.882797
--------------------------
Free energy:   -458.191869
Extrapolated:  -457.914864

Fermi level: -7.02355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.14181    0.17010
  0   322     -7.10235    0.15276
  0   323     -7.04150    0.12106
  0   324     -6.87985    0.04267

  1   321     -7.15474    0.35015
  1   322     -7.10382    0.30691
  1   323     -7.04130    0.24189
  1   324     -6.54427    0.00365



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34005
  1 Sn   -0.00000    0.00138   -2.22621
  2 Sn   -0.00000    0.01377    1.64857
  3 O    -2.38971   -0.00030   -0.77353
  4 O     2.38971   -0.00030   -0.77353
  5 O     0.00000   -0.01521   -0.16506
  6 O     0.00000   -0.01481    0.13712
  7 Sn    0.00000   -0.00243    0.95584
  8 Sn   -0.00000    0.13699    0.50832
  9 O    -0.91722    0.01587   -0.03685
 10 O     0.91722    0.01587   -0.03685
 11 O    -0.00000    0.01830   -0.56717
 12 O    -0.00000    0.00382    0.01358
 13 Sn   -0.00000    0.00251   -0.00510
 14 Sn   -0.00000    0.00528    0.02040
 15 O     0.00530    0.00320   -0.00303
 16 O    -0.00530    0.00320   -0.00303
 17 O     0.00000   -0.00447    0.02121
 18 O     0.00000   -0.01087   -0.01359
 19 Sn   -0.00000    0.03849    0.09022
 20 Sn   -0.00000    0.10752   -0.33369
 21 O    -0.06286    0.06777    0.08865
 22 O     0.06286    0.06777    0.08865
 23 O    -0.00000    0.00645   -0.03591
 24 O    -0.00000    0.00004    1.29693
 25 Sn    0.00000   -0.00594   -2.17950
 26 Sn    0.00000   -0.00054    1.62374
 27 O    -2.41191   -0.02534   -0.79352
 28 O     2.41191   -0.02534   -0.79352
 29 O    -0.00000    0.00146   -0.22869
 30 O    -0.00000    0.00172    0.16377
 31 Sn   -0.00000    0.02288    0.98795
 32 Sn    0.00000   -0.02240    0.66991
 33 O    -0.95457    0.03088   -0.09240
 34 O     0.95457    0.03088   -0.09240
 35 O    -0.00000    0.00905   -0.56679
 36 O     0.00000   -0.00280   -0.00949
 37 Sn   -0.00000    0.00692   -0.00723
 38 Sn   -0.00000    0.01852   -0.00343
 39 O     0.01124   -0.00478    0.00181
 40 O    -0.01124   -0.00478    0.00181
 41 O     0.00000   -0.00790    0.02667
 42 O     0.00000   -0.00964   -0.00887
 43 Sn    0.00000   -0.00575    0.02189
 44 Sn    0.00000   -0.03534   -0.16643
 45 O    -0.08698   -0.00643    0.04799
 46 O     0.08698   -0.00643    0.04799
 47 O     0.00000   -0.01555   -0.01968
 48 O     0.00000   -0.00171    1.34094
 49 Sn   -0.00000    0.00457   -2.18117
 50 Sn    0.00000   -0.01339    1.64703
 51 O    -2.41172    0.02554   -0.79318
 52 O     2.41172    0.02554   -0.79318
 53 O    -0.00000    0.01441   -0.16140
 54 O    -0.00000    0.01243    0.13668
 55 Sn    0.00000   -0.02212    0.99101
 56 Sn    0.00000   -0.10479    0.46204
 57 O    -0.96213   -0.03307   -0.07965
 58 O     0.96213   -0.03307   -0.07965
 59 O    -0.00000    0.01090   -0.58020
 60 O     0.00000   -0.00118   -0.00039
 61 Sn   -0.00000    0.00873   -0.00636
 62 Sn    0.00000   -0.01442   -0.00910
 63 O    -0.00167   -0.00059    0.00461
 64 O     0.00167   -0.00059    0.00461
 65 O    -0.00000    0.01147    0.03997
 66 O    -0.00000    0.01508   -0.00922
 67 Sn    0.00000   -0.01148    0.05617
 68 Sn    0.00000   -0.05641    0.02033
 69 O     0.04363    0.04596   -0.07277
 70 O    -0.04363    0.04596   -0.07277
 71 O     0.00000   -0.00070   -0.03917
 72 N     0.00000   -0.35270    0.18212
 73 N    -0.00000    0.19592    0.07946
 74 O     0.00000   -0.20882    0.12731
 75 O    -0.00000    0.17759   -0.08460

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    2.580640   25.322225    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.220968   26.264617    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.933722   27.211217    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.033612   24.446912    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:47:53  -4.80   +inf  -457.914064    3      1      
iter:   2  00:49:54  -5.57  -4.25  -457.916467    3      1      
iter:   3  00:51:56  -6.05  -4.15  -457.914310    3      1      
iter:   4  00:53:57  -6.00  -4.48  -457.914738    3      1      
iter:   5  00:55:58  -6.31  -4.73  -457.914341    2      1      
iter:   6  00:57:59  -7.15  -4.84  -457.914436    2      1      
iter:   7  01:00:01  -7.22  -5.04  -457.914443    2      1      
iter:   8  01:02:02  -7.30  -5.15  -457.914487    2      1      
iter:   9  01:04:02  -7.51  -5.22  -457.914488    2      1      

Converged after 9 iterations.

Dipole moment: (-61.810996, -42.650537, -0.608748) |e|*Ang

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

Kinetic:       +817.246093
Potential:     -772.061341
External:        +0.000000
XC:            -522.706036
Entropy (-ST):   -0.554010
Local:          +19.883801
--------------------------
Free energy:   -458.191493
Extrapolated:  -457.914488

Fermi level: -7.02319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.14137    0.17006
  0   322     -7.10199    0.15275
  0   323     -7.04127    0.12113
  0   324     -6.87916    0.04255

  1   321     -7.15434    0.35012
  1   322     -7.10345    0.30690
  1   323     -7.04107    0.24203
  1   324     -6.54351    0.00364



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34024
  1 Sn   -0.00000    0.00138   -2.22572
  2 Sn   -0.00000    0.01377    1.64854
  3 O    -2.39028   -0.00030   -0.77449
  4 O     2.39028   -0.00030   -0.77449
  5 O     0.00000   -0.01520   -0.16583
  6 O     0.00000   -0.01481    0.13674
  7 Sn    0.00000   -0.00242    0.95569
  8 Sn   -0.00000    0.13699    0.50797
  9 O    -0.91730    0.01587   -0.03701
 10 O     0.91730    0.01587   -0.03701
 11 O    -0.00000    0.01830   -0.56723
 12 O    -0.00000    0.00381    0.01371
 13 Sn   -0.00000    0.00253   -0.00535
 14 Sn   -0.00000    0.00528    0.02048
 15 O     0.00525    0.00323   -0.00304
 16 O    -0.00525    0.00323   -0.00304
 17 O     0.00000   -0.00441    0.02139
 18 O     0.00000   -0.01082   -0.01316
 19 Sn   -0.00000    0.03862    0.08968
 20 Sn   -0.00000    0.10777   -0.33397
 21 O    -0.06288    0.06776    0.08861
 22 O     0.06288    0.06776    0.08861
 23 O    -0.00000    0.00631   -0.03675
 24 O    -0.00000    0.00004    1.29712
 25 Sn    0.00000   -0.00594   -2.17901
 26 Sn    0.00000   -0.00054    1.62370
 27 O    -2.41248   -0.02533   -0.79448
 28 O     2.41248   -0.02533   -0.79448
 29 O    -0.00000    0.00146   -0.22946
 30 O    -0.00000    0.00172    0.16338
 31 Sn   -0.00000    0.02288    0.98780
 32 Sn    0.00000   -0.02240    0.66955
 33 O    -0.95464    0.03087   -0.09255
 34 O     0.95464    0.03087   -0.09255
 35 O    -0.00000    0.00904   -0.56683
 36 O     0.00000   -0.00281   -0.00938
 37 Sn   -0.00000    0.00688   -0.00747
 38 Sn   -0.00000    0.01856   -0.00332
 39 O     0.01119   -0.00479    0.00180
 40 O    -0.01119   -0.00479    0.00180
 41 O     0.00000   -0.00784    0.02716
 42 O     0.00000   -0.00964   -0.00831
 43 Sn    0.00000   -0.00597    0.02049
 44 Sn    0.00000   -0.03343   -0.16634
 45 O    -0.08715   -0.00593    0.04764
 46 O     0.08715   -0.00593    0.04764
 47 O     0.00000   -0.01532   -0.02034
 48 O     0.00000   -0.00171    1.34113
 49 Sn   -0.00000    0.00458   -2.18067
 50 Sn    0.00000   -0.01339    1.64698
 51 O    -2.41229    0.02554   -0.79414
 52 O     2.41229    0.02554   -0.79414
 53 O    -0.00000    0.01441   -0.16217
 54 O    -0.00000    0.01243    0.13629
 55 Sn    0.00000   -0.02212    0.99088
 56 Sn    0.00000   -0.10479    0.46167
 57 O    -0.96220   -0.03308   -0.07981
 58 O     0.96220   -0.03308   -0.07981
 59 O    -0.00000    0.01091   -0.58025
 60 O     0.00000   -0.00117   -0.00030
 61 Sn   -0.00000    0.00875   -0.00644
 62 Sn    0.00000   -0.01446   -0.00901
 63 O    -0.00169   -0.00060    0.00462
 64 O     0.00169   -0.00060    0.00462
 65 O    -0.00000    0.01140    0.04019
 66 O    -0.00000    0.01507   -0.00884
 67 Sn    0.00000   -0.01154    0.05597
 68 Sn    0.00000   -0.05670    0.01986
 69 O     0.04298    0.04541   -0.07228
 70 O    -0.04298    0.04541   -0.07228
 71 O     0.00000   -0.00076   -0.03926
 72 N     0.00000   -0.36247    0.14077
 73 N    -0.00000    0.20167    0.09402
 74 O     0.00000   -0.18919    0.13939
 75 O    -0.00000    0.18430   -0.09097

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    2.580691   25.321061    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.224217   26.262923    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.931816   27.211245    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.032840   24.446647    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -4.08   +inf  -457.914915    3      1      
iter:   2  01:19:25  -4.70  -3.95  -457.917440    3      1      
iter:   3  01:21:26  -5.08  -3.91  -457.913908    3      1      
iter:   4  01:23:27  -5.28  -4.12  -457.914903    3      1      
iter:   5  01:25:28  -5.38  -4.27  -457.914807    3      1      
iter:   6  01:27:31  -6.16  -4.63  -457.914806    2      1      
iter:   7  01:29:31  -6.07  -4.71  -457.914781    2      1      
iter:   8  01:31:32  -6.31  -4.84  -457.914800    2      1      
iter:   9  01:33:32  -6.58  -5.03  -457.914729    2      1      
iter:  10  01:35:30  -7.16  -5.19  -457.914851    2      1      
iter:  11  01:37:28  -7.56  -5.16  -457.914793    2      1      

Converged after 11 iterations.

Dipole moment: (-61.810964, -42.650045, -0.603057) |e|*Ang

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

Kinetic:       +817.231193
Potential:     -772.040775
External:        +0.000000
XC:            -522.711028
Entropy (-ST):   -0.553870
Local:          +19.882752
--------------------------
Free energy:   -458.191728
Extrapolated:  -457.914793

Fermi level: -7.01851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.13677    0.17009
  0   322     -7.09677    0.15249
  0   323     -7.03697    0.12134
  0   324     -6.87460    0.04260

  1   321     -7.14976    0.35019
  1   322     -7.09820    0.30636
  1   323     -7.03676    0.24244
  1   324     -6.53897    0.00364



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33997
  1 Sn   -0.00000    0.00138   -2.22602
  2 Sn   -0.00000    0.01377    1.64832
  3 O    -2.39015   -0.00030   -0.77438
  4 O     2.39015   -0.00030   -0.77438
  5 O     0.00000   -0.01520   -0.16566
  6 O     0.00000   -0.01481    0.13684
  7 Sn    0.00000   -0.00242    0.95572
  8 Sn   -0.00000    0.13700    0.50813
  9 O    -0.91728    0.01586   -0.03698
 10 O     0.91728    0.01586   -0.03698
 11 O    -0.00000    0.01829   -0.56721
 12 O    -0.00000    0.00381    0.01363
 13 Sn   -0.00000    0.00265   -0.00530
 14 Sn   -0.00000    0.00533    0.02051
 15 O     0.00527    0.00318   -0.00303
 16 O    -0.00527    0.00318   -0.00303
 17 O     0.00000   -0.00452    0.02125
 18 O     0.00000   -0.01094   -0.01330
 19 Sn   -0.00000    0.03849    0.09018
 20 Sn   -0.00000    0.10855   -0.33407
 21 O    -0.06300    0.06758    0.08901
 22 O     0.06300    0.06758    0.08901
 23 O    -0.00000    0.00644   -0.03536
 24 O    -0.00000    0.00004    1.29685
 25 Sn    0.00000   -0.00594   -2.17931
 26 Sn    0.00000   -0.00054    1.62349
 27 O    -2.41235   -0.02534   -0.79437
 28 O     2.41235   -0.02534   -0.79437
 29 O    -0.00000    0.00146   -0.22929
 30 O    -0.00000    0.00172    0.16347
 31 Sn   -0.00000    0.02287    0.98785
 32 Sn    0.00000   -0.02241    0.66970
 33 O    -0.95461    0.03087   -0.09252
 34 O     0.95461    0.03087   -0.09252
 35 O    -0.00000    0.00905   -0.56682
 36 O     0.00000   -0.00280   -0.00946
 37 Sn   -0.00000    0.00686   -0.00726
 38 Sn   -0.00000    0.01851   -0.00334
 39 O     0.01122   -0.00479    0.00179
 40 O    -0.01122   -0.00479    0.00179
 41 O     0.00000   -0.00771    0.02697
 42 O     0.00000   -0.00945   -0.00849
 43 Sn    0.00000   -0.00611    0.02130
 44 Sn    0.00000   -0.03568   -0.17102
 45 O    -0.08621   -0.00667    0.04698
 46 O     0.08621   -0.00667    0.04698
 47 O     0.00000   -0.01523   -0.01885
 48 O     0.00000   -0.00171    1.34087
 49 Sn   -0.00000    0.00457   -2.18097
 50 Sn    0.00000   -0.01338    1.64677
 51 O    -2.41216    0.02554   -0.79403
 52 O     2.41216    0.02554   -0.79403
 53 O    -0.00000    0.01440   -0.16200
 54 O    -0.00000    0.01243    0.13640
 55 Sn    0.00000   -0.02212    0.99092
 56 Sn    0.00000   -0.10479    0.46180
 57 O    -0.96218   -0.03307   -0.07977
 58 O     0.96218   -0.03307   -0.07977
 59 O    -0.00000    0.01090   -0.58023
 60 O     0.00000   -0.00118   -0.00031
 61 Sn   -0.00000    0.00864   -0.00640
 62 Sn    0.00000   -0.01446   -0.00909
 63 O    -0.00167   -0.00056    0.00464
 64 O     0.00167   -0.00056    0.00464
 65 O    -0.00000    0.01136    0.04029
 66 O    -0.00000    0.01497   -0.00884
 67 Sn    0.00000   -0.01141    0.05648
 68 Sn    0.00000   -0.05616    0.02022
 69 O     0.04265    0.04553   -0.07161
 70 O    -0.04265    0.04553   -0.07161
 71 O     0.00000   -0.00097   -0.03844
 72 N     0.00000   -0.26801    0.27212
 73 N     0.00000   -0.01555   -0.09749
 74 O     0.00000   -0.09009    0.23817
 75 O    -0.00000    0.18639   -0.08640

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    2.581602   25.317418    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.225840   26.256716    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.930582   27.209224    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.033361   24.447184    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.79   +inf  -457.913630    3      1      
iter:   2  01:47:03  -4.55  -4.23  -457.914200    3      1      
iter:   3  01:49:04  -5.03  -4.33  -457.913332    3      1      
iter:   4  01:51:04  -5.36  -4.32  -457.913903    3      1      
iter:   5  01:53:05  -5.64  -4.51  -457.913345    2      1      
iter:   6  01:55:06  -5.93  -4.45  -457.913684    3      1      
iter:   7  01:57:07  -6.10  -4.71  -457.913554    2      1      
iter:   8  01:59:09  -6.42  -4.73  -457.913601    2      1      
iter:   9  02:01:10  -6.67  -4.98  -457.913699    2      1      
iter:  10  02:03:12  -7.46  -5.17  -457.913662    2      1      

Converged after 10 iterations.

Dipole moment: (-61.811007, -42.650445, -0.607394) |e|*Ang

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

Kinetic:       +817.295713
Potential:     -772.090070
External:        +0.000000
XC:            -522.722638
Entropy (-ST):   -0.553837
Local:          +19.880251
--------------------------
Free energy:   -458.190580
Extrapolated:  -457.913662

Fermi level: -7.02217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.14046    0.17011
  0   322     -7.10029    0.15243
  0   323     -7.04077    0.12142
  0   324     -6.87818    0.04257

  1   321     -7.15342    0.35020
  1   322     -7.10170    0.30622
  1   323     -7.04056    0.24260
  1   324     -6.54254    0.00364



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34006
  1 Sn   -0.00000    0.00138   -2.22589
  2 Sn   -0.00000    0.01377    1.64838
  3 O    -2.39024   -0.00030   -0.77433
  4 O     2.39024   -0.00030   -0.77433
  5 O     0.00000   -0.01520   -0.16555
  6 O     0.00000   -0.01481    0.13691
  7 Sn    0.00000   -0.00242    0.95557
  8 Sn   -0.00000    0.13700    0.50795
  9 O    -0.91725    0.01586   -0.03698
 10 O     0.91725    0.01586   -0.03698
 11 O    -0.00000    0.01829   -0.56714
 12 O    -0.00000    0.00381    0.01364
 13 Sn   -0.00000    0.00262   -0.00526
 14 Sn   -0.00000    0.00533    0.02050
 15 O     0.00528    0.00319   -0.00305
 16 O    -0.00528    0.00319   -0.00305
 17 O     0.00000   -0.00451    0.02109
 18 O     0.00000   -0.01094   -0.01324
 19 Sn   -0.00000    0.03900    0.09041
 20 Sn   -0.00000    0.10869   -0.33160
 21 O    -0.06313    0.06783    0.08919
 22 O     0.06313    0.06783    0.08919
 23 O    -0.00000    0.00649   -0.03589
 24 O    -0.00000    0.00004    1.29693
 25 Sn    0.00000   -0.00594   -2.17918
 26 Sn    0.00000   -0.00054    1.62355
 27 O    -2.41244   -0.02534   -0.79432
 28 O     2.41244   -0.02534   -0.79432
 29 O    -0.00000    0.00146   -0.22918
 30 O    -0.00000    0.00172    0.16355
 31 Sn   -0.00000    0.02287    0.98767
 32 Sn    0.00000   -0.02241    0.66954
 33 O    -0.95459    0.03088   -0.09253
 34 O     0.95459    0.03088   -0.09253
 35 O    -0.00000    0.00906   -0.56675
 36 O     0.00000   -0.00282   -0.00942
 37 Sn   -0.00000    0.00690   -0.00722
 38 Sn   -0.00000    0.01849   -0.00348
 39 O     0.01121   -0.00479    0.00176
 40 O    -0.01121   -0.00479    0.00176
 41 O     0.00000   -0.00765    0.02669
 42 O     0.00000   -0.00936   -0.00871
 43 Sn    0.00000   -0.00618    0.02026
 44 Sn    0.00000   -0.03392   -0.16277
 45 O    -0.08669   -0.00540    0.04698
 46 O     0.08669   -0.00540    0.04698
 47 O     0.00000   -0.01564   -0.01991
 48 O     0.00000   -0.00170    1.34095
 49 Sn   -0.00000    0.00458   -2.18084
 50 Sn    0.00000   -0.01338    1.64683
 51 O    -2.41225    0.02554   -0.79397
 52 O     2.41225    0.02554   -0.79397
 53 O    -0.00000    0.01440   -0.16189
 54 O    -0.00000    0.01243    0.13647
 55 Sn    0.00000   -0.02212    0.99074
 56 Sn    0.00000   -0.10479    0.46163
 57 O    -0.96215   -0.03307   -0.07977
 58 O     0.96215   -0.03307   -0.07977
 59 O    -0.00000    0.01090   -0.58015
 60 O     0.00000   -0.00117   -0.00027
 61 Sn   -0.00000    0.00864   -0.00646
 62 Sn    0.00000   -0.01444   -0.00919
 63 O    -0.00167   -0.00056    0.00460
 64 O     0.00167   -0.00056    0.00460
 65 O    -0.00000    0.01132    0.04021
 66 O    -0.00000    0.01489   -0.00900
 67 Sn    0.00000   -0.01167    0.05647
 68 Sn    0.00000   -0.05611    0.02065
 69 O     0.04220    0.04484   -0.07145
 70 O    -0.04220    0.04484   -0.07145
 71 O     0.00000   -0.00072   -0.03879
 72 N     0.00000   -0.39106    0.11023
 73 N    -0.00000    0.14357    0.20177
 74 O     0.00000   -0.17893    0.10022
 75 O    -0.00000    0.19494   -0.10447

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    2.581637   25.306553    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.228037   26.249682    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.928828   27.200839    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.036119   24.448869    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:17:59  -3.19   +inf  -457.912426    4      1      
iter:   2  02:19:59  -3.77  -3.13  -457.982267    4      1      
iter:   3  02:22:00  -4.22  -2.93  -457.920987    4      1      
iter:   4  02:24:01  -4.44  -3.38  -457.913198    3      1      
iter:   5  02:25:59  -4.27  -3.78  -457.908344    3      1      
iter:   6  02:27:56  -4.93  -3.70  -457.910797    3      1      
iter:   7  02:29:55  -5.30  -4.14  -457.909716    3      1      
iter:   8  02:31:52  -5.43  -4.15  -457.910040    3      1      
iter:   9  02:33:52  -5.27  -4.30  -457.910359    2      1      
iter:  10  02:35:50  -5.80  -4.48  -457.910349    2      1      
iter:  11  02:37:48  -6.01  -4.63  -457.910015    2      1      
iter:  12  02:39:46  -6.55  -4.76  -457.910137    2      1      
iter:  13  02:41:45  -6.65  -4.87  -457.910148    3      1      
iter:  14  02:43:43  -6.80  -5.04  -457.910131    2      1      
iter:  15  02:45:40  -7.36  -5.21  -457.910089    2      1      
iter:  16  02:47:38  -7.95  -5.27  -457.910170    2      1      

Converged after 16 iterations.

Dipole moment: (-61.811007, -42.650687, -0.593937) |e|*Ang

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

Kinetic:       +816.941252
Potential:     -771.791950
External:        +0.000000
XC:            -522.665633
Entropy (-ST):   -0.553419
Local:          +19.882872
--------------------------
Free energy:   -458.186879
Extrapolated:  -457.910170

Fermi level: -7.01068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12916    0.17018
  0   322     -7.08801    0.15205
  0   323     -7.02974    0.12167
  0   324     -6.86704    0.04269

  1   321     -7.14212    0.35034
  1   322     -7.08941    0.30544
  1   323     -7.02953    0.24311
  1   324     -6.53139    0.00365



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34027
  1 Sn   -0.00000    0.00138   -2.22562
  2 Sn   -0.00000    0.01377    1.64932
  3 O    -2.39029   -0.00030   -0.77429
  4 O     2.39029   -0.00030   -0.77429
  5 O     0.00000   -0.01520   -0.16569
  6 O     0.00000   -0.01481    0.13675
  7 Sn    0.00000   -0.00242    0.95576
  8 Sn   -0.00000    0.13700    0.50792
  9 O    -0.91730    0.01586   -0.03700
 10 O     0.91730    0.01586   -0.03700
 11 O    -0.00000    0.01828   -0.56721
 12 O    -0.00000    0.00380    0.01366
 13 Sn   -0.00000    0.00277   -0.00549
 14 Sn   -0.00000    0.00537    0.02057
 15 O     0.00533    0.00313   -0.00303
 16 O    -0.00533    0.00313   -0.00303
 17 O     0.00000   -0.00457    0.02124
 18 O     0.00000   -0.01095   -0.01292
 19 Sn   -0.00000    0.03885    0.08932
 20 Sn   -0.00000    0.10958   -0.33107
 21 O    -0.06328    0.06768    0.08888
 22 O     0.06328    0.06768    0.08888
 23 O    -0.00000    0.00669   -0.03565
 24 O    -0.00000    0.00004    1.29715
 25 Sn    0.00000   -0.00594   -2.17891
 26 Sn    0.00000   -0.00054    1.62448
 27 O    -2.41249   -0.02534   -0.79428
 28 O     2.41249   -0.02534   -0.79428
 29 O    -0.00000    0.00146   -0.22931
 30 O    -0.00000    0.00173    0.16338
 31 Sn   -0.00000    0.02287    0.98787
 32 Sn    0.00000   -0.02242    0.66953
 33 O    -0.95463    0.03087   -0.09255
 34 O     0.95463    0.03087   -0.09255
 35 O    -0.00000    0.00907   -0.56681
 36 O     0.00000   -0.00281   -0.00940
 37 Sn   -0.00000    0.00697   -0.00730
 38 Sn   -0.00000    0.01844   -0.00348
 39 O     0.01123   -0.00477    0.00175
 40 O    -0.01123   -0.00477    0.00175
 41 O     0.00000   -0.00730    0.02668
 42 O     0.00000   -0.00898   -0.00856
 43 Sn    0.00000   -0.00613    0.01980
 44 Sn    0.00000   -0.03578   -0.13969
 45 O    -0.08745   -0.00179    0.04622
 46 O     0.08745   -0.00179    0.04622
 47 O     0.00000   -0.01542   -0.01902
 48 O     0.00000   -0.00170    1.34116
 49 Sn   -0.00000    0.00457   -2.18057
 50 Sn    0.00000   -0.01339    1.64776
 51 O    -2.41229    0.02555   -0.79394
 52 O     2.41229    0.02555   -0.79394
 53 O    -0.00000    0.01440   -0.16203
 54 O    -0.00000    0.01242    0.13631
 55 Sn    0.00000   -0.02212    0.99094
 56 Sn    0.00000   -0.10479    0.46158
 57 O    -0.96220   -0.03306   -0.07979
 58 O     0.96220   -0.03306   -0.07979
 59 O    -0.00000    0.01089   -0.58021
 60 O     0.00000   -0.00117   -0.00014
 61 Sn   -0.00000    0.00841   -0.00681
 62 Sn    0.00000   -0.01443   -0.00932
 63 O    -0.00163   -0.00051    0.00467
 64 O     0.00163   -0.00051    0.00467
 65 O    -0.00000    0.01117    0.04083
 66 O    -0.00000    0.01460   -0.00871
 67 Sn    0.00000   -0.01156    0.05592
 68 Sn    0.00000   -0.05466    0.01837
 69 O     0.04146    0.04353   -0.07130
 70 O    -0.04146    0.04353   -0.07130
 71 O     0.00000   -0.00125   -0.03858
 72 N     0.00000   -0.10185    0.48085
 73 N     0.00000   -0.19337   -0.36908
 74 O     0.00000   -0.03786    0.27692
 75 O    -0.00000    0.17717   -0.12835

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    2.584001   25.292300    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.227273   26.236053    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.927027   27.188734    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.040805   24.451746    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:52:57  -2.89   +inf  -457.906002    4      1      
iter:   2  02:54:54  -3.75  -3.51  -457.922380    4      1      
iter:   3  02:56:52  -4.29  -3.36  -457.906611    4      1      
iter:   4  02:58:49  -4.33  -3.82  -457.903904    3      1      
iter:   5  03:00:47  -4.46  -3.70  -457.905480    3      1      
iter:   6  03:02:46  -5.43  -4.26  -457.905315    3      1      
iter:   7  03:04:45  -5.47  -4.30  -457.905437    3      1      
iter:   8  03:06:43  -5.50  -4.45  -457.905563    3      1      
iter:   9  03:08:41  -5.90  -4.59  -457.905789    3      1      
iter:  10  03:10:40  -6.45  -4.63  -457.905259    3      1      
iter:  11  03:12:38  -6.73  -4.71  -457.905634    3      1      
iter:  12  03:14:35  -7.15  -4.84  -457.905538    2      1      
iter:  13  03:16:43  -7.26  -5.00  -457.905489    2      1      
iter:  14  03:18:52  -7.50  -5.03  -457.905545    2      1      

Converged after 14 iterations.

Dipole moment: (-61.811132, -42.652127, -0.595712) |e|*Ang

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

Kinetic:       +816.942027
Potential:     -771.779384
External:        +0.000000
XC:            -522.674733
Entropy (-ST):   -0.553318
Local:          +19.883203
--------------------------
Free energy:   -458.182204
Extrapolated:  -457.905545

Fermi level: -7.01231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.13113    0.17031
  0   322     -7.08951    0.15199
  0   323     -7.03150    0.12174
  0   324     -6.86880    0.04274

  1   321     -7.14399    0.35051
  1   322     -7.09089    0.30530
  1   323     -7.03130    0.24325
  1   324     -6.53319    0.00366



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33958
  1 Sn   -0.00000    0.00138   -2.22630
  2 Sn   -0.00000    0.01377    1.64841
  3 O    -2.38992   -0.00030   -0.77385
  4 O     2.38992   -0.00030   -0.77385
  5 O     0.00000   -0.01520   -0.16496
  6 O     0.00000   -0.01481    0.13732
  7 Sn    0.00000   -0.00242    0.95543
  8 Sn   -0.00000    0.13701    0.50789
  9 O    -0.91721    0.01586   -0.03682
 10 O     0.91721    0.01586   -0.03682
 11 O    -0.00000    0.01828   -0.56688
 12 O    -0.00000    0.00381    0.01383
 13 Sn   -0.00000    0.00279   -0.00552
 14 Sn   -0.00000    0.00536    0.02033
 15 O     0.00548    0.00311   -0.00298
 16 O    -0.00548    0.00311   -0.00298
 17 O     0.00000   -0.00445    0.02114
 18 O     0.00000   -0.01067   -0.01308
 19 Sn   -0.00000    0.03899    0.09071
 20 Sn   -0.00000    0.10826   -0.32748
 21 O    -0.06356    0.06768    0.08939
 22 O     0.06356    0.06768    0.08939
 23 O    -0.00000    0.00761   -0.03488
 24 O    -0.00000    0.00004    1.29646
 25 Sn    0.00000   -0.00594   -2.17959
 26 Sn    0.00000   -0.00054    1.62358
 27 O    -2.41212   -0.02533   -0.79384
 28 O     2.41212   -0.02533   -0.79384
 29 O    -0.00000    0.00146   -0.22860
 30 O    -0.00000    0.00173    0.16396
 31 Sn   -0.00000    0.02287    0.98753
 32 Sn    0.00000   -0.02242    0.66954
 33 O    -0.95453    0.03087   -0.09237
 34 O     0.95453    0.03087   -0.09237
 35 O    -0.00000    0.00907   -0.56649
 36 O     0.00000   -0.00281   -0.00926
 37 Sn   -0.00000    0.00705   -0.00747
 38 Sn   -0.00000    0.01842   -0.00394
 39 O     0.01136   -0.00476    0.00179
 40 O    -0.01136   -0.00476    0.00179
 41 O     0.00000   -0.00708    0.02633
 42 O     0.00000   -0.00888   -0.00911
 43 Sn    0.00000   -0.00565    0.02001
 44 Sn    0.00000   -0.03221   -0.09371
 45 O    -0.08908    0.00398    0.04726
 46 O     0.08908    0.00398    0.04726
 47 O     0.00000   -0.01649   -0.01880
 48 O     0.00000   -0.00171    1.34047
 49 Sn   -0.00000    0.00457   -2.18125
 50 Sn    0.00000   -0.01338    1.64686
 51 O    -2.41193    0.02554   -0.79350
 52 O     2.41193    0.02554   -0.79350
 53 O    -0.00000    0.01440   -0.16130
 54 O    -0.00000    0.01242    0.13688
 55 Sn    0.00000   -0.02212    0.99059
 56 Sn    0.00000   -0.10478    0.46157
 57 O    -0.96210   -0.03306   -0.07962
 58 O     0.96210   -0.03306   -0.07962
 59 O    -0.00000    0.01090   -0.57989
 60 O     0.00000   -0.00118    0.00002
 61 Sn   -0.00000    0.00830   -0.00707
 62 Sn    0.00000   -0.01440   -0.00971
 63 O    -0.00151   -0.00050    0.00469
 64 O     0.00151   -0.00050    0.00469
 65 O    -0.00000    0.01107    0.04085
 66 O    -0.00000    0.01436   -0.00913
 67 Sn    0.00000   -0.01173    0.05766
 68 Sn    0.00000   -0.05337    0.02067
 69 O     0.04120    0.04196   -0.07150
 70 O    -0.04120    0.04196   -0.07150
 71 O     0.00000   -0.00124   -0.03829
 72 N     0.00000   -0.20865    0.37972
 73 N     0.00000   -0.16416   -0.19131
 74 O     0.00000   -0.12213    0.24932
 75 O    -0.00000    0.14976   -0.21246

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    2.585076   25.287466    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.225901   26.232725    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.924595   27.185483    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.041297   24.451153    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.89   +inf  -457.911457    3      1      
iter:   2  03:34:29  -4.57  -3.62  -457.896983    4      1      
iter:   3  03:36:28  -4.90  -3.37  -457.905023    3      1      
iter:   4  03:38:27  -5.18  -4.14  -457.903146    3      1      
iter:   5  03:40:25  -5.21  -4.06  -457.903836    3      1      
iter:   6  03:42:23  -6.09  -4.50  -457.903984    2      1      
iter:   7  03:44:23  -6.39  -4.72  -457.903959    2      1      
iter:   8  03:46:21  -6.39  -4.80  -457.904065    3      1      
iter:   9  03:48:22  -6.88  -4.97  -457.903966    2      1      
iter:  10  03:50:20  -6.90  -5.05  -457.904141    2      1      
iter:  11  03:52:18  -7.46  -5.10  -457.904120    2      1      

Converged after 11 iterations.

Dipole moment: (-61.811093, -42.653127, -0.593635) |e|*Ang

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

Kinetic:       +817.056540
Potential:     -771.868212
External:        +0.000000
XC:            -522.700018
Entropy (-ST):   -0.553211
Local:          +19.884176
--------------------------
Free energy:   -458.180726
Extrapolated:  -457.904120

Fermi level: -7.01044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12909    0.17025
  0   322     -7.08752    0.15193
  0   323     -7.02975    0.12180
  0   324     -6.86679    0.04269

  1   321     -7.14208    0.35048
  1   322     -7.08891    0.30519
  1   323     -7.02955    0.24339
  1   324     -6.53117    0.00365



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33995
  1 Sn   -0.00000    0.00138   -2.22561
  2 Sn   -0.00000    0.01377    1.64884
  3 O    -2.39024   -0.00030   -0.77440
  4 O     2.39024   -0.00030   -0.77440
  5 O     0.00000   -0.01521   -0.16580
  6 O     0.00000   -0.01482    0.13669
  7 Sn    0.00000   -0.00242    0.95581
  8 Sn   -0.00000    0.13701    0.50801
  9 O    -0.91731    0.01586   -0.03696
 10 O     0.91731    0.01586   -0.03696
 11 O    -0.00000    0.01827   -0.56720
 12 O    -0.00000    0.00377    0.01379
 13 Sn   -0.00000    0.00292   -0.00556
 14 Sn   -0.00000    0.00542    0.02070
 15 O     0.00533    0.00308   -0.00293
 16 O    -0.00533    0.00308   -0.00293
 17 O     0.00000   -0.00450    0.02126
 18 O     0.00000   -0.01080   -0.01234
 19 Sn   -0.00000    0.03862    0.08927
 20 Sn   -0.00000    0.10874   -0.32935
 21 O    -0.06342    0.06723    0.08928
 22 O     0.06342    0.06723    0.08928
 23 O    -0.00000    0.00680   -0.03519
 24 O    -0.00000    0.00004    1.29683
 25 Sn    0.00000   -0.00595   -2.17889
 26 Sn    0.00000   -0.00054    1.62401
 27 O    -2.41243   -0.02533   -0.79439
 28 O     2.41243   -0.02533   -0.79439
 29 O    -0.00000    0.00146   -0.22942
 30 O    -0.00000    0.00173    0.16333
 31 Sn   -0.00000    0.02287    0.98793
 32 Sn    0.00000   -0.02242    0.66964
 33 O    -0.95463    0.03087   -0.09252
 34 O     0.95463    0.03087   -0.09252
 35 O    -0.00000    0.00907   -0.56680
 36 O     0.00000   -0.00280   -0.00936
 37 Sn   -0.00000    0.00697   -0.00739
 38 Sn   -0.00000    0.01840   -0.00351
 39 O     0.01124   -0.00476    0.00184
 40 O    -0.01124   -0.00476    0.00184
 41 O     0.00000   -0.00693    0.02685
 42 O     0.00000   -0.00879   -0.00797
 43 Sn    0.00000   -0.00535    0.01666
 44 Sn    0.00000   -0.03144   -0.11109
 45 O    -0.08758    0.00455    0.04479
 46 O     0.08758    0.00455    0.04479
 47 O     0.00000   -0.01601   -0.01948
 48 O     0.00000   -0.00170    1.34084
 49 Sn   -0.00000    0.00458   -2.18056
 50 Sn    0.00000   -0.01339    1.64729
 51 O    -2.41224    0.02554   -0.79405
 52 O     2.41224    0.02554   -0.79405
 53 O    -0.00000    0.01441   -0.16213
 54 O    -0.00000    0.01243    0.13626
 55 Sn    0.00000   -0.02212    0.99099
 56 Sn    0.00000   -0.10478    0.46165
 57 O    -0.96221   -0.03306   -0.07976
 58 O     0.96221   -0.03306   -0.07976
 59 O    -0.00000    0.01090   -0.58021
 60 O     0.00000   -0.00116   -0.00003
 61 Sn   -0.00000    0.00825   -0.00694
 62 Sn    0.00000   -0.01444   -0.00940
 63 O    -0.00164   -0.00047    0.00477
 64 O     0.00164   -0.00047    0.00477
 65 O    -0.00000    0.01102    0.04127
 66 O    -0.00000    0.01441   -0.00823
 67 Sn    0.00000   -0.01179    0.05617
 68 Sn    0.00000   -0.05373    0.01878
 69 O     0.04157    0.04256   -0.07157
 70 O    -0.04157    0.04256   -0.07157
 71 O     0.00000   -0.00097   -0.03873
 72 N     0.00000   -0.22515    0.37553
 73 N     0.00000   -0.16031   -0.23094
 74 O     0.00000   -0.08977    0.30866
 75 O    -0.00000    0.15989   -0.19557

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    2.588641   25.278274    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.222551   26.222534    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.916622   27.184385    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.039338   24.447416    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.11   +inf  -457.925015    3      1      
iter:   2  04:09:11  -3.68  -3.22  -457.906098    5      1      
iter:   3  04:11:12  -4.09  -2.92  -457.903890    4      1      
iter:   4  04:13:10  -4.65  -3.66  -457.901528    3      1      
iter:   5  04:15:07  -4.86  -3.83  -457.900991    2      1      
iter:   6  04:17:05  -4.96  -3.87  -457.901983    3      1      
iter:   7  04:19:04  -5.32  -4.14  -457.901529    2      1      
iter:   8  04:21:03  -5.60  -4.20  -457.902061    3      1      
iter:   9  04:23:02  -5.73  -4.29  -457.901264    3      1      
iter:  10  04:25:01  -6.00  -4.38  -457.901340    2      1      
iter:  11  04:26:58  -6.23  -4.48  -457.901542    2      1      
iter:  12  04:28:56  -6.54  -4.71  -457.901429    2      1      
iter:  13  04:30:53  -7.03  -4.80  -457.901603    2      1      
iter:  14  04:32:51  -7.45  -4.87  -457.901562    2      1      

Converged after 14 iterations.

Dipole moment: (-61.810984, -42.655302, -0.606049) |e|*Ang

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

Kinetic:       +817.460329
Potential:     -772.194824
External:        +0.000000
XC:            -522.770173
Entropy (-ST):   -0.553523
Local:          +19.879868
--------------------------
Free energy:   -458.178323
Extrapolated:  -457.901562

Fermi level: -7.02094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.13908    0.17005
  0   322     -7.09816    0.15200
  0   323     -7.04060    0.12200
  0   324     -6.87692    0.04256

  1   321     -7.15212    0.35014
  1   322     -7.09954    0.30532
  1   323     -7.04039    0.24377
  1   324     -6.54129    0.00364



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34041
  1 Sn   -0.00000    0.00138   -2.22549
  2 Sn   -0.00000    0.01377    1.64862
  3 O    -2.39048   -0.00030   -0.77456
  4 O     2.39048   -0.00030   -0.77456
  5 O     0.00000   -0.01520   -0.16592
  6 O     0.00000   -0.01482    0.13664
  7 Sn    0.00000   -0.00241    0.95575
  8 Sn   -0.00000    0.13703    0.50806
  9 O    -0.91730    0.01585   -0.03706
 10 O     0.91730    0.01585   -0.03706
 11 O    -0.00000    0.01826   -0.56738
 12 O    -0.00000    0.00378    0.01332
 13 Sn   -0.00000    0.00304   -0.00505
 14 Sn   -0.00000    0.00552    0.02113
 15 O     0.00519    0.00303   -0.00315
 16 O    -0.00519    0.00303   -0.00315
 17 O     0.00000   -0.00476    0.01998
 18 O     0.00000   -0.01146   -0.01246
 19 Sn   -0.00000    0.03952    0.08907
 20 Sn   -0.00000    0.11201   -0.32520
 21 O    -0.06333    0.06759    0.08985
 22 O     0.06333    0.06759    0.08985
 23 O    -0.00000    0.00687   -0.03389
 24 O    -0.00000    0.00004    1.29729
 25 Sn    0.00000   -0.00595   -2.17877
 26 Sn    0.00000   -0.00054    1.62378
 27 O    -2.41268   -0.02533   -0.79455
 28 O     2.41268   -0.02533   -0.79455
 29 O    -0.00000    0.00146   -0.22953
 30 O    -0.00000    0.00173    0.16327
 31 Sn   -0.00000    0.02286    0.98789
 32 Sn    0.00000   -0.02243    0.66967
 33 O    -0.95462    0.03086   -0.09262
 34 O     0.95462    0.03086   -0.09262
 35 O    -0.00000    0.00909   -0.56698
 36 O     0.00000   -0.00281   -0.00982
 37 Sn   -0.00000    0.00682   -0.00644
 38 Sn   -0.00000    0.01832   -0.00318
 39 O     0.01108   -0.00476    0.00157
 40 O    -0.01108   -0.00476    0.00157
 41 O     0.00000   -0.00667    0.02633
 42 O     0.00000   -0.00827   -0.00828
 43 Sn    0.00000   -0.00615    0.01515
 44 Sn    0.00000   -0.03575   -0.16729
 45 O    -0.08332    0.00036    0.04095
 46 O     0.08332    0.00036    0.04095
 47 O     0.00000   -0.01651   -0.01908
 48 O     0.00000   -0.00169    1.34130
 49 Sn   -0.00000    0.00458   -2.18044
 50 Sn    0.00000   -0.01339    1.64706
 51 O    -2.41249    0.02554   -0.79421
 52 O     2.41249    0.02554   -0.79421
 53 O    -0.00000    0.01440   -0.16225
 54 O    -0.00000    0.01243    0.13620
 55 Sn    0.00000   -0.02213    0.99095
 56 Sn    0.00000   -0.10479    0.46167
 57 O    -0.96220   -0.03304   -0.07985
 58 O     0.96220   -0.03304   -0.07985
 59 O    -0.00000    0.01090   -0.58038
 60 O     0.00000   -0.00117   -0.00036
 61 Sn   -0.00000    0.00828   -0.00631
 62 Sn    0.00000   -0.01448   -0.00930
 63 O    -0.00176   -0.00042    0.00455
 64 O     0.00176   -0.00042    0.00455
 65 O    -0.00000    0.01105    0.04053
 66 O    -0.00000    0.01453   -0.00857
 67 Sn    0.00000   -0.01185    0.05633
 68 Sn    0.00000   -0.05499    0.02003
 69 O     0.04412    0.04635   -0.07327
 70 O    -0.04412    0.04635   -0.07327
 71 O     0.00000   -0.00050   -0.03785
 72 N     0.00000   -0.51008   -0.08626
 73 N    -0.00000    0.28126    0.46037
 74 O     0.00000   -0.26432    0.01920
 75 O    -0.00000    0.18529   -0.12754

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    2.590319   25.268882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.222995   26.220689    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.908479   27.183825    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.036556   24.445055    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:48:23  -3.29   +inf  -457.904820    3      1      
iter:   2  04:50:21  -3.90  -3.26  -457.934447    4      1      
iter:   3  04:52:19  -4.34  -3.15  -457.905595    4      1      
iter:   4  04:54:18  -4.46  -3.52  -457.902727    3      1      
iter:   5  04:56:17  -4.38  -3.83  -457.899607    3      1      
iter:   6  04:58:15  -5.10  -3.94  -457.901287    3      1      
iter:   7  05:00:13  -5.27  -4.06  -457.899881    3      1      
iter:   8  05:02:11  -5.20  -4.12  -457.900627    3      1      
iter:   9  05:04:09  -5.65  -4.42  -457.900360    3      1      
iter:  10  05:06:07  -6.00  -4.56  -457.900397    3      1      
iter:  11  05:08:06  -6.14  -4.69  -457.900107    2      1      
iter:  12  05:10:04  -6.49  -4.74  -457.900394    2      1      
iter:  13  05:12:01  -6.88  -4.86  -457.900240    2      1      
iter:  14  05:13:59  -7.26  -4.96  -457.900353    2      1      
iter:  15  05:15:57  -7.24  -5.01  -457.900369    3      1      
iter:  16  05:17:54  -7.64  -5.17  -457.900351    2      1      

Converged after 16 iterations.

Dipole moment: (-61.810775, -42.656073, -0.586893) |e|*Ang

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

Kinetic:       +817.182778
Potential:     -771.968161
External:        +0.000000
XC:            -522.722787
Entropy (-ST):   -0.553171
Local:          +19.884404
--------------------------
Free energy:   -458.176937
Extrapolated:  -457.900351

Fermi level: -7.00486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12312    0.17009
  0   322     -7.08076    0.15136
  0   323     -7.02544    0.12250
  0   324     -6.86116    0.04267

  1   321     -7.13620    0.35025
  1   322     -7.08214    0.30406
  1   323     -7.02523    0.24477
  1   324     -6.52555    0.00365



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34010
  1 Sn   -0.00000    0.00138   -2.22550
  2 Sn   -0.00000    0.01377    1.64955
  3 O    -2.39020   -0.00030   -0.77447
  4 O     2.39020   -0.00030   -0.77447
  5 O     0.00000   -0.01521   -0.16600
  6 O     0.00000   -0.01482    0.13653
  7 Sn    0.00000   -0.00240    0.95592
  8 Sn   -0.00000    0.13704    0.50834
  9 O    -0.91728    0.01583   -0.03712
 10 O     0.91728    0.01583   -0.03712
 11 O    -0.00000    0.01823   -0.56742
 12 O    -0.00000    0.00375    0.01318
 13 Sn   -0.00000    0.00339   -0.00493
 14 Sn   -0.00000    0.00560    0.02124
 15 O     0.00517    0.00294   -0.00314
 16 O    -0.00517    0.00294   -0.00314
 17 O     0.00000   -0.00524    0.01941
 18 O     0.00000   -0.01220   -0.01280
 19 Sn   -0.00000    0.03912    0.08687
 20 Sn   -0.00000    0.11693   -0.32668
 21 O    -0.06332    0.06720    0.08956
 22 O     0.06332    0.06720    0.08956
 23 O    -0.00000    0.00617   -0.03303
 24 O    -0.00000    0.00004    1.29698
 25 Sn    0.00000   -0.00594   -2.17879
 26 Sn    0.00000   -0.00054    1.62471
 27 O    -2.41240   -0.02534   -0.79446
 28 O     2.41240   -0.02534   -0.79446
 29 O    -0.00000    0.00146   -0.22963
 30 O    -0.00000    0.00174    0.16316
 31 Sn   -0.00000    0.02287    0.98805
 32 Sn    0.00000   -0.02246    0.66994
 33 O    -0.95458    0.03087   -0.09269
 34 O     0.95458    0.03087   -0.09269
 35 O    -0.00000    0.00911   -0.56704
 36 O     0.00000   -0.00279   -0.00990
 37 Sn   -0.00000    0.00675   -0.00582
 38 Sn   -0.00000    0.01820   -0.00305
 39 O     0.01102   -0.00476    0.00145
 40 O    -0.01102   -0.00476    0.00145
 41 O     0.00000   -0.00630    0.02578
 42 O     0.00000   -0.00764   -0.00864
 43 Sn    0.00000   -0.00551    0.01451
 44 Sn    0.00000   -0.04527   -0.19860
 45 O    -0.08107   -0.00119    0.03704
 46 O     0.08107   -0.00119    0.03704
 47 O     0.00000   -0.01568   -0.01856
 48 O     0.00000   -0.00171    1.34099
 49 Sn   -0.00000    0.00457   -2.18045
 50 Sn    0.00000   -0.01338    1.64799
 51 O    -2.41220    0.02555   -0.79412
 52 O     2.41220    0.02555   -0.79412
 53 O    -0.00000    0.01440   -0.16234
 54 O    -0.00000    0.01242    0.13609
 55 Sn    0.00000   -0.02215    0.99110
 56 Sn    0.00000   -0.10478    0.46187
 57 O    -0.96218   -0.03303   -0.07991
 58 O     0.96218   -0.03303   -0.07991
 59 O    -0.00000    0.01091   -0.58041
 60 O     0.00000   -0.00115   -0.00028
 61 Sn   -0.00000    0.00797   -0.00623
 62 Sn    0.00000   -0.01444   -0.00949
 63 O    -0.00178   -0.00033    0.00454
 64 O     0.00178   -0.00033    0.00454
 65 O    -0.00000    0.01107    0.04085
 66 O    -0.00000    0.01453   -0.00852
 67 Sn    0.00000   -0.01241    0.05469
 68 Sn    0.00000   -0.05482    0.01660
 69 O     0.04296    0.04647   -0.07231
 70 O    -0.04296    0.04647   -0.07231
 71 O     0.00000   -0.00068   -0.03745
 72 N     0.00000   -0.15093    0.41592
 73 N     0.00000   -0.20166   -0.24687
 74 O     0.00000   -0.05707    0.24874
 75 O    -0.00000    0.19390   -0.07780

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    2.590160   25.279025    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.222431   26.230903    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.907317   27.194887    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.031615   24.442780    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.09   +inf  -457.911369    3      1      
iter:   2  05:23:56  -3.94  -3.55  -457.898019    4      1      
iter:   3  05:25:56  -4.50  -3.38  -457.905983    3      1      
iter:   4  05:27:55  -4.32  -3.88  -457.902984    3      1      
iter:   5  05:29:56  -4.64  -4.08  -457.904263    3      1      
iter:   6  05:31:55  -5.41  -4.20  -457.903712    3      1      
iter:   7  05:33:55  -5.78  -4.39  -457.903475    3      1      
iter:   8  05:35:56  -5.56  -4.58  -457.903331    2      1      
iter:   9  05:37:56  -5.92  -4.68  -457.903275    2      1      
iter:  10  05:39:57  -6.78  -4.81  -457.903463    2      1      
iter:  11  05:41:56  -6.93  -4.85  -457.903310    2      1      
iter:  12  05:43:58  -6.72  -4.92  -457.903640    2      1      
iter:  13  05:45:56  -7.40  -4.93  -457.903510    2      1      
iter:  14  05:47:58  -7.43  -5.10  -457.903397    2      1      

Converged after 14 iterations.

Dipole moment: (-61.810716, -42.655694, -0.586825) |e|*Ang

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

Kinetic:       +817.281099
Potential:     -772.055668
External:        +0.000000
XC:            -522.732730
Entropy (-ST):   -0.553535
Local:          +19.880670
--------------------------
Free energy:   -458.180164
Extrapolated:  -457.903397

Fermi level: -7.00517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12336    0.17006
  0   322     -7.08113    0.15139
  0   323     -7.02587    0.12257
  0   324     -6.86137    0.04264

  1   321     -7.13644    0.35021
  1   322     -7.08252    0.30412
  1   323     -7.02565    0.24490
  1   324     -6.52583    0.00365



Forces in eV/Ang:
  0 O    -0.00000    0.00166    1.33886
  1 Sn   -0.00000    0.00138   -2.22581
  2 Sn   -0.00000    0.01377    1.64876
  3 O    -2.38988   -0.00030   -0.77413
  4 O     2.38988   -0.00030   -0.77413
  5 O     0.00000   -0.01522   -0.16542
  6 O     0.00000   -0.01482    0.13685
  7 Sn    0.00000   -0.00239    0.95583
  8 Sn   -0.00000    0.13705    0.50875
  9 O    -0.91718    0.01583   -0.03706
 10 O     0.91718    0.01583   -0.03706
 11 O    -0.00000    0.01823   -0.56737
 12 O    -0.00000    0.00375    0.01309
 13 Sn   -0.00000    0.00343   -0.00471
 14 Sn   -0.00000    0.00564    0.02120
 15 O     0.00516    0.00294   -0.00319
 16 O    -0.00516    0.00294   -0.00319
 17 O     0.00000   -0.00540    0.01901
 18 O     0.00000   -0.01241   -0.01323
 19 Sn   -0.00000    0.03934    0.08748
 20 Sn   -0.00000    0.11766   -0.32803
 21 O    -0.06332    0.06716    0.09041
 22 O     0.06332    0.06716    0.09041
 23 O    -0.00000    0.00567   -0.03241
 24 O    -0.00000    0.00003    1.29574
 25 Sn    0.00000   -0.00594   -2.17909
 26 Sn    0.00000   -0.00054    1.62393
 27 O    -2.41208   -0.02533   -0.79411
 28 O     2.41208   -0.02533   -0.79411
 29 O    -0.00000    0.00146   -0.22906
 30 O    -0.00000    0.00174    0.16348
 31 Sn   -0.00000    0.02287    0.98800
 32 Sn    0.00000   -0.02246    0.67031
 33 O    -0.95448    0.03087   -0.09263
 34 O     0.95448    0.03087   -0.09263
 35 O    -0.00000    0.00911   -0.56698
 36 O     0.00000   -0.00277   -0.01000
 37 Sn   -0.00000    0.00665   -0.00560
 38 Sn   -0.00000    0.01816   -0.00300
 39 O     0.01102   -0.00477    0.00142
 40 O    -0.01102   -0.00477    0.00142
 41 O     0.00000   -0.00652    0.02555
 42 O     0.00000   -0.00776   -0.00892
 43 Sn    0.00000   -0.00613    0.01568
 44 Sn    0.00000   -0.04671   -0.23655
 45 O    -0.07899   -0.00652    0.03661
 46 O     0.07899   -0.00652    0.03661
 47 O     0.00000   -0.01535   -0.01837
 48 O     0.00000   -0.00173    1.33976
 49 Sn   -0.00000    0.00457   -2.18076
 50 Sn    0.00000   -0.01338    1.64720
 51 O    -2.41189    0.02554   -0.79377
 52 O     2.41189    0.02554   -0.79377
 53 O    -0.00000    0.01442   -0.16176
 54 O    -0.00000    0.01243    0.13642
 55 Sn    0.00000   -0.02215    0.99103
 56 Sn    0.00000   -0.10479    0.46226
 57 O    -0.96209   -0.03303   -0.07985
 58 O     0.96209   -0.03303   -0.07985
 59 O    -0.00000    0.01091   -0.58036
 60 O     0.00000   -0.00117   -0.00038
 61 Sn   -0.00000    0.00802   -0.00592
 62 Sn    0.00000   -0.01444   -0.00944
 63 O    -0.00179   -0.00033    0.00448
 64 O     0.00179   -0.00033    0.00448
 65 O    -0.00000    0.01123    0.04052
 66 O    -0.00000    0.01470   -0.00868
 67 Sn    0.00000   -0.01231    0.05463
 68 Sn    0.00000   -0.05578    0.01744
 69 O     0.04311    0.04782   -0.07156
 70 O    -0.04311    0.04782   -0.07156
 71 O     0.00000   -0.00039   -0.03702
 72 N     0.00000   -0.14445    0.38147
 73 N     0.00000   -0.16636   -0.24029
 74 O     0.00000   -0.06090    0.17133
 75 O    -0.00000    0.20927   -0.04364

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    2.592752   25.291860    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.220578   26.243040    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.900177   27.211966    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.022427   24.438725    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:02:02  -2.76   +inf  -457.970449    4      1      
iter:   2  06:04:00  -3.31  -2.96  -457.973249    5      1      
iter:   3  06:05:58  -3.71  -2.68  -457.920990    4      1      
iter:   4  06:07:58  -4.30  -3.28  -457.911934    4      1      
iter:   5  06:09:57  -4.21  -3.61  -457.907346    3      1      
iter:   6  06:11:57  -4.26  -3.55  -457.909363    3      1      
iter:   7  06:13:55  -5.02  -3.95  -457.907732    2      1      
iter:   8  06:15:54  -5.56  -4.10  -457.907664    2      1      
iter:   9  06:17:53  -5.48  -4.19  -457.907223    3      1      
iter:  10  06:19:51  -5.58  -4.34  -457.907178    3      1      
iter:  11  06:21:50  -5.63  -4.41  -457.907275    2      1      
iter:  12  06:23:49  -6.12  -4.64  -457.907350    2      1      
iter:  13  06:25:48  -6.43  -4.83  -457.907595    2      1      
iter:  14  06:27:46  -7.23  -4.87  -457.907383    2      1      
iter:  15  06:29:45  -7.31  -4.94  -457.907438    2      1      
iter:  16  06:31:45  -7.21  -5.04  -457.907500    2      1      
iter:  17  06:33:44  -7.67  -5.09  -457.907408    2      1      

Converged after 17 iterations.

Dipole moment: (-61.810598, -42.655837, -0.590532) |e|*Ang

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

Kinetic:       +817.835861
Potential:     -772.512600
External:        +0.000000
XC:            -522.833491
Entropy (-ST):   -0.553651
Local:          +19.879648
--------------------------
Free energy:   -458.184233
Extrapolated:  -457.907408

Fermi level: -7.00840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12630    0.16995
  0   322     -7.08402    0.15123
  0   323     -7.02935    0.12271
  0   324     -6.86434    0.04255

  1   321     -7.13949    0.35007
  1   322     -7.08540    0.30379
  1   323     -7.02911    0.24515
  1   324     -6.52876    0.00364



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33915
  1 Sn   -0.00000    0.00138   -2.22593
  2 Sn   -0.00000    0.01377    1.64812
  3 O    -2.39040   -0.00030   -0.77474
  4 O     2.39040   -0.00030   -0.77474
  5 O     0.00000   -0.01521   -0.16595
  6 O     0.00000   -0.01483    0.13644
  7 Sn    0.00000   -0.00239    0.95596
  8 Sn   -0.00000    0.13706    0.50884
  9 O    -0.91725    0.01582   -0.03718
 10 O     0.91725    0.01582   -0.03718
 11 O    -0.00000    0.01823   -0.56751
 12 O    -0.00000    0.00376    0.01296
 13 Sn   -0.00000    0.00348   -0.00451
 14 Sn   -0.00000    0.00568    0.02124
 15 O     0.00501    0.00294   -0.00316
 16 O    -0.00501    0.00294   -0.00316
 17 O     0.00000   -0.00582    0.01881
 18 O     0.00000   -0.01308   -0.01339
 19 Sn   -0.00000    0.03928    0.08742
 20 Sn   -0.00000    0.12008   -0.33274
 21 O    -0.06311    0.06702    0.09122
 22 O     0.06311    0.06702    0.09122
 23 O    -0.00000    0.00501   -0.03083
 24 O    -0.00000    0.00004    1.29603
 25 Sn    0.00000   -0.00595   -2.17921
 26 Sn    0.00000   -0.00054    1.62329
 27 O    -2.41260   -0.02533   -0.79473
 28 O     2.41260   -0.02533   -0.79473
 29 O    -0.00000    0.00147   -0.22957
 30 O    -0.00000    0.00174    0.16307
 31 Sn   -0.00000    0.02288    0.98814
 32 Sn    0.00000   -0.02246    0.67038
 33 O    -0.95455    0.03087   -0.09275
 34 O     0.95455    0.03087   -0.09275
 35 O    -0.00000    0.00911   -0.56713
 36 O     0.00000   -0.00276   -0.01008
 37 Sn   -0.00000    0.00662   -0.00525
 38 Sn   -0.00000    0.01816   -0.00265
 39 O     0.01086   -0.00479    0.00139
 40 O    -0.01086   -0.00479    0.00139
 41 O     0.00000   -0.00681    0.02556
 42 O     0.00000   -0.00769   -0.00865
 43 Sn    0.00000   -0.00590    0.01649
 44 Sn    0.00000   -0.05223   -0.29752
 45 O    -0.07472   -0.01495    0.03453
 46 O     0.07472   -0.01495    0.03453
 47 O     0.00000   -0.01496   -0.01741
 48 O     0.00000   -0.00170    1.34005
 49 Sn   -0.00000    0.00458   -2.18088
 50 Sn    0.00000   -0.01338    1.64656
 51 O    -2.41241    0.02554   -0.79439
 52 O     2.41241    0.02554   -0.79439
 53 O    -0.00000    0.01441   -0.16228
 54 O    -0.00000    0.01243    0.13601
 55 Sn    0.00000   -0.02216    0.99119
 56 Sn    0.00000   -0.10480    0.46231
 57 O    -0.96216   -0.03302   -0.07996
 58 O     0.96216   -0.03302   -0.07996
 59 O    -0.00000    0.01091   -0.58050
 60 O     0.00000   -0.00117   -0.00046
 61 Sn   -0.00000    0.00800   -0.00554
 62 Sn    0.00000   -0.01449   -0.00921
 63 O    -0.00191   -0.00031    0.00449
 64 O     0.00191   -0.00031    0.00449
 65 O    -0.00000    0.01153    0.04045
 66 O    -0.00000    0.01502   -0.00836
 67 Sn    0.00000   -0.01271    0.05398
 68 Sn    0.00000   -0.05713    0.01659
 69 O     0.04277    0.04917   -0.06912
 70 O    -0.04277    0.04917   -0.06912
 71 O     0.00000   -0.00006   -0.03594
 72 N     0.00000   -0.30222    0.18104
 73 N    -0.00000    0.00064    0.04629
 74 O     0.00000   -0.12365    0.17182
 75 O    -0.00000    0.18213   -0.02300

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    2.594218   25.307761    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.220035   26.258225    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.894727   27.230881    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.013188   24.435197    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:42:01  -2.66   +inf  -457.959903    4      1      
iter:   2  06:44:00  -3.34  -3.03  -457.948564    5      1      
iter:   3  06:45:59  -3.83  -2.76  -457.922467    4      1      
iter:   4  06:47:58  -4.29  -3.39  -457.915326    3      1      
iter:   5  06:49:57  -4.16  -3.70  -457.912007    3      1      
iter:   6  06:51:55  -4.31  -3.61  -457.913668    3      1      
iter:   7  06:53:54  -4.92  -4.04  -457.912593    2      1      
iter:   8  06:55:52  -5.49  -4.17  -457.912694    3      1      
iter:   9  06:57:50  -5.54  -4.23  -457.912120    3      1      
iter:  10  06:59:47  -5.66  -4.37  -457.912139    3      1      
iter:  11  07:01:45  -5.70  -4.44  -457.912550    2      1      
iter:  12  07:03:43  -6.42  -4.63  -457.912382    2      1      
iter:  13  07:05:42  -6.72  -4.72  -457.912585    2      1      
iter:  14  07:07:41  -6.64  -4.75  -457.912415    3      1      
iter:  15  07:09:38  -7.31  -4.98  -457.912373    2      1      
iter:  16  07:11:36  -7.18  -5.04  -457.912403    2      1      
iter:  17  07:13:34  -7.34  -5.20  -457.912387    2      1      
iter:  18  07:15:32  -7.83  -5.28  -457.912335    2      1      

Converged after 18 iterations.

Dipole moment: (-61.810455, -42.655665, -0.591204) |e|*Ang

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

Kinetic:       +818.228894
Potential:     -772.839221
External:        +0.000000
XC:            -522.904292
Entropy (-ST):   -0.553881
Local:          +19.879224
--------------------------
Free energy:   -458.189275
Extrapolated:  -457.912335

Fermi level: -7.00887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12649    0.16984
  0   322     -7.08433    0.15115
  0   323     -7.02995    0.12278
  0   324     -6.86489    0.04257

  1   321     -7.13969    0.34987
  1   322     -7.08571    0.30363
  1   323     -7.02969    0.24527
  1   324     -6.52932    0.00364



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33909
  1 Sn   -0.00000    0.00138   -2.22582
  2 Sn   -0.00000    0.01377    1.64868
  3 O    -2.39005   -0.00030   -0.77443
  4 O     2.39005   -0.00030   -0.77443
  5 O     0.00000   -0.01521   -0.16579
  6 O     0.00000   -0.01482    0.13654
  7 Sn    0.00000   -0.00239    0.95600
  8 Sn   -0.00000    0.13706    0.50899
  9 O    -0.91720    0.01581   -0.03723
 10 O     0.91720    0.01581   -0.03723
 11 O    -0.00000    0.01822   -0.56759
 12 O    -0.00000    0.00376    0.01269
 13 Sn   -0.00000    0.00350   -0.00418
 14 Sn   -0.00000    0.00568    0.02114
 15 O     0.00499    0.00297   -0.00330
 16 O    -0.00499    0.00297   -0.00330
 17 O     0.00000   -0.00617    0.01837
 18 O     0.00000   -0.01362   -0.01415
 19 Sn   -0.00000    0.03908    0.08714
 20 Sn   -0.00000    0.12247   -0.33587
 21 O    -0.06282    0.06677    0.09148
 22 O     0.06282    0.06677    0.09148
 23 O    -0.00000    0.00417   -0.03001
 24 O    -0.00000    0.00004    1.29597
 25 Sn    0.00000   -0.00594   -2.17910
 26 Sn    0.00000   -0.00054    1.62385
 27 O    -2.41225   -0.02533   -0.79442
 28 O     2.41225   -0.02533   -0.79442
 29 O    -0.00000    0.00147   -0.22942
 30 O    -0.00000    0.00174    0.16317
 31 Sn   -0.00000    0.02288    0.98817
 32 Sn    0.00000   -0.02246    0.67050
 33 O    -0.95449    0.03088   -0.09282
 34 O     0.95449    0.03088   -0.09282
 35 O    -0.00000    0.00911   -0.56723
 36 O     0.00000   -0.00275   -0.01029
 37 Sn   -0.00000    0.00657   -0.00477
 38 Sn   -0.00000    0.01813   -0.00249
 39 O     0.01082   -0.00483    0.00118
 40 O    -0.01082   -0.00483    0.00118
 41 O     0.00000   -0.00719    0.02499
 42 O     0.00000   -0.00771   -0.00926
 43 Sn    0.00000   -0.00607    0.01743
 44 Sn    0.00000   -0.05596   -0.35430
 45 O    -0.07149   -0.02274    0.03261
 46 O     0.07149   -0.02274    0.03261
 47 O     0.00000   -0.01411   -0.01734
 48 O     0.00000   -0.00171    1.33999
 49 Sn   -0.00000    0.00457   -2.18077
 50 Sn    0.00000   -0.01338    1.64712
 51 O    -2.41206    0.02554   -0.79407
 52 O     2.41206    0.02554   -0.79407
 53 O    -0.00000    0.01441   -0.16212
 54 O    -0.00000    0.01243    0.13611
 55 Sn    0.00000   -0.02217    0.99120
 56 Sn    0.00000   -0.10479    0.46243
 57 O    -0.96211   -0.03302   -0.08003
 58 O     0.96211   -0.03302   -0.08003
 59 O    -0.00000    0.01091   -0.58057
 60 O     0.00000   -0.00117   -0.00066
 61 Sn   -0.00000    0.00805   -0.00521
 62 Sn    0.00000   -0.01447   -0.00908
 63 O    -0.00192   -0.00030    0.00428
 64 O     0.00192   -0.00030    0.00428
 65 O    -0.00000    0.01184    0.04002
 66 O    -0.00000    0.01532   -0.00864
 67 Sn    0.00000   -0.01270    0.05282
 68 Sn    0.00000   -0.05816    0.01524
 69 O     0.04200    0.05025   -0.06723
 70 O    -0.04200    0.05025   -0.06723
 71 O     0.00000    0.00002   -0.03537
 72 N     0.00000   -0.40988   -0.02873
 73 N    -0.00000    0.07359    0.25003
 74 O     0.00000   -0.10666    0.14733
 75 O    -0.00000    0.16090    0.04512

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    2.594568   25.315955    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.219014   26.268785    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.891524   27.243824    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.007187   24.434789    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:25:33  -3.05   +inf  -457.915474    4      1      
iter:   2  07:27:31  -3.93  -3.61  -457.924939    3      1      
iter:   3  07:29:29  -4.49  -3.51  -457.916929    3      1      
iter:   4  07:31:28  -4.45  -3.87  -457.915137    3      1      
iter:   5  07:33:27  -4.67  -3.93  -457.916202    3      1      
iter:   6  07:35:26  -5.61  -4.19  -457.915898    2      1      
iter:   7  07:37:23  -5.66  -4.33  -457.915782    3      1      
iter:   8  07:39:21  -5.68  -4.42  -457.915316    3      1      
iter:   9  07:41:20  -6.15  -4.54  -457.915662    2      1      
iter:  10  07:43:17  -6.33  -4.72  -457.915534    2      1      
iter:  11  07:45:15  -6.78  -4.83  -457.915352    2      1      
iter:  12  07:47:12  -6.98  -4.77  -457.915618    3      1      
iter:  13  07:49:09  -7.10  -4.95  -457.915568    2      1      
iter:  14  07:51:06  -7.34  -5.12  -457.915577    2      1      
iter:  15  07:53:03  -7.90  -5.24  -457.915558    2      1      

Converged after 15 iterations.

Dipole moment: (-61.810454, -42.655813, -0.588441) |e|*Ang

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

Kinetic:       +818.010704
Potential:     -772.675708
External:        +0.000000
XC:            -522.849611
Entropy (-ST):   -0.553735
Local:          +19.875926
--------------------------
Free energy:   -458.192425
Extrapolated:  -457.915558

Fermi level: -7.00639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12396    0.16982
  0   322     -7.08138    0.15093
  0   323     -7.02760    0.12285
  0   324     -6.86240    0.04257

  1   321     -7.13726    0.34991
  1   322     -7.08276    0.30318
  1   323     -7.02733    0.24541
  1   324     -6.52680    0.00364



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33990
  1 Sn   -0.00000    0.00138   -2.22520
  2 Sn   -0.00000    0.01377    1.64942
  3 O    -2.39023   -0.00030   -0.77464
  4 O     2.39023   -0.00030   -0.77464
  5 O     0.00000   -0.01521   -0.16630
  6 O     0.00000   -0.01482    0.13619
  7 Sn    0.00000   -0.00239    0.95632
  8 Sn   -0.00000    0.13706    0.50898
  9 O    -0.91730    0.01581   -0.03724
 10 O     0.91730    0.01581   -0.03724
 11 O    -0.00000    0.01823   -0.56778
 12 O    -0.00000    0.00374    0.01273
 13 Sn   -0.00000    0.00349   -0.00440
 14 Sn   -0.00000    0.00572    0.02132
 15 O     0.00494    0.00300   -0.00322
 16 O    -0.00494    0.00300   -0.00322
 17 O     0.00000   -0.00624    0.01896
 18 O     0.00000   -0.01377   -0.01369
 19 Sn   -0.00000    0.03898    0.08545
 20 Sn   -0.00000    0.12294   -0.34243
 21 O    -0.06300    0.06682    0.09133
 22 O     0.06300    0.06682    0.09133
 23 O    -0.00000    0.00338   -0.03121
 24 O    -0.00000    0.00004    1.29677
 25 Sn    0.00000   -0.00594   -2.17848
 26 Sn    0.00000   -0.00054    1.62458
 27 O    -2.41243   -0.02534   -0.79463
 28 O     2.41243   -0.02534   -0.79463
 29 O    -0.00000    0.00147   -0.22993
 30 O    -0.00000    0.00174    0.16282
 31 Sn   -0.00000    0.02288    0.98850
 32 Sn    0.00000   -0.02246    0.67051
 33 O    -0.95459    0.03088   -0.09282
 34 O     0.95459    0.03088   -0.09282
 35 O    -0.00000    0.00911   -0.56740
 36 O     0.00000   -0.00274   -0.01025
 37 Sn   -0.00000    0.00665   -0.00492
 38 Sn   -0.00000    0.01815   -0.00211
 39 O     0.01078   -0.00489    0.00127
 40 O    -0.01078   -0.00489    0.00127
 41 O     0.00000   -0.00741    0.02538
 42 O     0.00000   -0.00780   -0.00877
 43 Sn    0.00000   -0.00664    0.01604
 44 Sn    0.00000   -0.05471   -0.36748
 45 O    -0.07008   -0.02712    0.03104
 46 O     0.07008   -0.02712    0.03104
 47 O     0.00000   -0.01305   -0.01796
 48 O     0.00000   -0.00171    1.34079
 49 Sn   -0.00000    0.00457   -2.18015
 50 Sn    0.00000   -0.01339    1.64786
 51 O    -2.41224    0.02555   -0.79428
 52 O     2.41224    0.02555   -0.79428
 53 O    -0.00000    0.01441   -0.16263
 54 O    -0.00000    0.01243    0.13576
 55 Sn    0.00000   -0.02216    0.99153
 56 Sn    0.00000   -0.10479    0.46241
 57 O    -0.96221   -0.03302   -0.08003
 58 O     0.96221   -0.03302   -0.08003
 59 O    -0.00000    0.01091   -0.58076
 60 O     0.00000   -0.00115   -0.00062
 61 Sn   -0.00000    0.00795   -0.00521
 62 Sn    0.00000   -0.01452   -0.00864
 63 O    -0.00195   -0.00028    0.00436
 64 O     0.00195   -0.00028    0.00436
 65 O    -0.00000    0.01195    0.04048
 66 O    -0.00000    0.01545   -0.00798
 67 Sn    0.00000   -0.01243    0.05124
 68 Sn    0.00000   -0.05891    0.01216
 69 O     0.03939    0.04895   -0.06431
 70 O    -0.03939    0.04895   -0.06431
 71 O     0.00000   -0.00010   -0.03610
 72 N     0.00000   -0.33040    0.12685
 73 N    -0.00000    0.03550    0.13263
 74 O     0.00000   -0.11617    0.08569
 75 O    -0.00000    0.17875    0.07485

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    2.594425   25.312702    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.217648   26.266249    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.893444   27.240218    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.009883   24.440420    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:03:27  -3.79   +inf  -457.908341    4      1      
iter:   2  08:05:27  -3.75  -3.12  -458.019120    4      1      
iter:   3  08:07:25  -4.18  -2.84  -457.925919    5      1      
iter:   4  08:09:25  -4.64  -3.41  -457.919016    3      1      
iter:   5  08:11:24  -4.94  -3.71  -457.916326    3      1      
iter:   6  08:13:25  -5.25  -4.02  -457.915040    3      1      
iter:   7  08:15:25  -5.60  -4.42  -457.914671    3      1      
iter:   8  08:17:24  -6.14  -4.48  -457.914855    2      1      
iter:   9  08:19:23  -6.25  -4.56  -457.914762    3      1      
iter:  10  08:21:22  -6.67  -4.75  -457.914986    2      1      
iter:  11  08:23:18  -6.73  -4.79  -457.914720    2      1      
iter:  12  08:25:14  -7.00  -4.85  -457.914923    2      1      
iter:  13  08:27:12  -7.80  -5.03  -457.914874    2      1      

Converged after 13 iterations.

Dipole moment: (-61.810662, -42.656546, -0.590167) |e|*Ang

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

Kinetic:       +817.633409
Potential:     -772.370969
External:        +0.000000
XC:            -522.780660
Entropy (-ST):   -0.553472
Local:          +19.880082
--------------------------
Free energy:   -458.191610
Extrapolated:  -457.914874

Fermi level: -7.00808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12633    0.17009
  0   322     -7.08295    0.15087
  0   323     -7.02897    0.12268
  0   324     -6.86413    0.04258

  1   321     -7.13951    0.35032
  1   322     -7.08433    0.30306
  1   323     -7.02871    0.24506
  1   324     -6.52850    0.00364



Forces in eV/Ang:
  0 O    -0.00000    0.00166    1.33992
  1 Sn   -0.00000    0.00138   -2.22634
  2 Sn   -0.00000    0.01377    1.64863
  3 O    -2.38978   -0.00030   -0.77456
  4 O     2.38978   -0.00030   -0.77456
  5 O     0.00000   -0.01521   -0.16589
  6 O     0.00000   -0.01482    0.13671
  7 Sn    0.00000   -0.00240    0.95573
  8 Sn   -0.00000    0.13704    0.50863
  9 O    -0.91727    0.01582   -0.03716
 10 O     0.91727    0.01582   -0.03716
 11 O    -0.00000    0.01825   -0.56742
 12 O    -0.00000    0.00379    0.01305
 13 Sn   -0.00000    0.00328   -0.00505
 14 Sn   -0.00000    0.00555    0.02049
 15 O     0.00523    0.00307   -0.00331
 16 O    -0.00523    0.00307   -0.00331
 17 O     0.00000   -0.00594    0.01964
 18 O     0.00000   -0.01308   -0.01421
 19 Sn   -0.00000    0.03882    0.08691
 20 Sn   -0.00000    0.12043   -0.33996
 21 O    -0.06344    0.06697    0.09100
 22 O     0.06344    0.06697    0.09100
 23 O    -0.00000    0.00438   -0.03191
 24 O    -0.00000    0.00004    1.29678
 25 Sn    0.00000   -0.00594   -2.17963
 26 Sn    0.00000   -0.00054    1.62381
 27 O    -2.41198   -0.02534   -0.79455
 28 O     2.41198   -0.02534   -0.79455
 29 O    -0.00000    0.00146   -0.22954
 30 O    -0.00000    0.00173    0.16335
 31 Sn   -0.00000    0.02289    0.98785
 32 Sn    0.00000   -0.02245    0.67018
 33 O    -0.95457    0.03088   -0.09275
 34 O     0.95457    0.03088   -0.09275
 35 O    -0.00000    0.00910   -0.56707
 36 O     0.00000   -0.00277   -0.00999
 37 Sn   -0.00000    0.00686   -0.00601
 38 Sn   -0.00000    0.01822   -0.00295
 39 O     0.01102   -0.00487    0.00122
 40 O    -0.01102   -0.00487    0.00122
 41 O     0.00000   -0.00751    0.02511
 42 O     0.00000   -0.00808   -0.00975
 43 Sn    0.00000   -0.00546    0.01887
 44 Sn    0.00000   -0.04818   -0.27433
 45 O    -0.07593   -0.01864    0.03559
 46 O     0.07593   -0.01864    0.03559
 47 O     0.00000   -0.01377   -0.01849
 48 O     0.00000   -0.00173    1.34082
 49 Sn   -0.00000    0.00457   -2.18130
 50 Sn    0.00000   -0.01339    1.64707
 51 O    -2.41179    0.02555   -0.79421
 52 O     2.41179    0.02555   -0.79421
 53 O    -0.00000    0.01441   -0.16222
 54 O    -0.00000    0.01243    0.13628
 55 Sn    0.00000   -0.02217    0.99089
 56 Sn    0.00000   -0.10479    0.46212
 57 O    -0.96217   -0.03303   -0.07997
 58 O     0.96217   -0.03303   -0.07997
 59 O    -0.00000    0.01090   -0.58041
 60 O     0.00000   -0.00117   -0.00041
 61 Sn   -0.00000    0.00797   -0.00610
 62 Sn    0.00000   -0.01442   -0.00923
 63 O    -0.00172   -0.00037    0.00426
 64 O     0.00172   -0.00037    0.00426
 65 O    -0.00000    0.01190    0.04072
 66 O    -0.00000    0.01523   -0.00867
 67 Sn    0.00000   -0.01308    0.05333
 68 Sn    0.00000   -0.05775    0.01348
 69 O     0.03537    0.04268   -0.06222
 70 O    -0.03537    0.04268   -0.06222
 71 O     0.00000   -0.00046   -0.03695
 72 N     0.00000   -0.35017    0.13663
 73 N    -0.00000    0.08673    0.21798
 74 O     0.00000   -0.18555    0.02850
 75 O    -0.00000    0.15861   -0.02425

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    2.593386   25.310058    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.216030   26.264709    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.898021   27.232943    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.014448   24.448909    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:37:58  -3.40   +inf  -457.907427    4      1      
iter:   2  08:39:57  -3.61  -3.08  -458.021980    4      1      
iter:   3  08:41:57  -4.06  -2.82  -457.923279    5      1      
iter:   4  08:43:57  -4.54  -3.42  -457.917219    3      1      
iter:   5  08:45:57  -4.70  -3.68  -457.912967    3      1      
iter:   6  08:47:57  -4.95  -4.02  -457.913100    3      1      
iter:   7  08:49:58  -5.52  -4.22  -457.912842    2      1      
iter:   8  08:52:00  -6.12  -4.29  -457.913504    3      1      
iter:   9  08:54:02  -5.91  -4.38  -457.913143    2      1      
iter:  10  08:56:03  -5.92  -4.59  -457.913328    2      1      
iter:  11  08:58:05  -6.13  -4.66  -457.913217    2      1      
iter:  12  09:00:04  -6.94  -4.77  -457.913096    2      1      
iter:  13  09:02:01  -7.46  -4.80  -457.913187    2      1      

Converged after 13 iterations.

Dipole moment: (-61.811024, -42.657008, -0.587533) |e|*Ang

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

Kinetic:       +817.228866
Potential:     -772.037304
External:        +0.000000
XC:            -522.714883
Entropy (-ST):   -0.553044
Local:          +19.886656
--------------------------
Free energy:   -458.189709
Extrapolated:  -457.913187

Fermi level: -7.00562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12455    0.17036
  0   322     -7.08036    0.15080
  0   323     -7.02604    0.12242
  0   324     -6.86219    0.04276

  1   321     -7.13760    0.35073
  1   322     -7.08174    0.30293
  1   323     -7.02578    0.24454
  1   324     -6.52655    0.00366



Forces in eV/Ang:
  0 O    -0.00000    0.00166    1.33996
  1 Sn   -0.00000    0.00138   -2.22744
  2 Sn   -0.00000    0.01377    1.64822
  3 O    -2.38928   -0.00030   -0.77442
  4 O     2.38928   -0.00030   -0.77442
  5 O     0.00000   -0.01521   -0.16544
  6 O     0.00000   -0.01483    0.13724
  7 Sn    0.00000   -0.00241    0.95522
  8 Sn   -0.00000    0.13705    0.50810
  9 O    -0.91724    0.01584   -0.03702
 10 O     0.91724    0.01584   -0.03702
 11 O    -0.00000    0.01826   -0.56715
 12 O    -0.00000    0.00382    0.01342
 13 Sn   -0.00000    0.00297   -0.00554
 14 Sn   -0.00000    0.00542    0.02041
 15 O     0.00561    0.00319   -0.00319
 16 O    -0.00561    0.00319   -0.00319
 17 O     0.00000   -0.00534    0.02083
 18 O     0.00000   -0.01224   -0.01417
 19 Sn   -0.00000    0.03831    0.08819
 20 Sn   -0.00000    0.11697   -0.33958
 21 O    -0.06370    0.06712    0.09079
 22 O     0.06370    0.06712    0.09079
 23 O    -0.00000    0.00552   -0.03333
 24 O    -0.00000    0.00004    1.29683
 25 Sn    0.00000   -0.00592   -2.18074
 26 Sn    0.00000   -0.00054    1.62340
 27 O    -2.41148   -0.02533   -0.79440
 28 O     2.41148   -0.02533   -0.79440
 29 O    -0.00000    0.00146   -0.22909
 30 O    -0.00000    0.00173    0.16389
 31 Sn   -0.00000    0.02291    0.98735
 32 Sn    0.00000   -0.02244    0.66959
 33 O    -0.95454    0.03084   -0.09261
 34 O     0.95454    0.03084   -0.09261
 35 O    -0.00000    0.00908   -0.56680
 36 O     0.00000   -0.00281   -0.01005
 37 Sn   -0.00000    0.00700   -0.00641
 38 Sn   -0.00000    0.01835   -0.00272
 39 O     0.01135   -0.00491    0.00152
 40 O    -0.01135   -0.00491    0.00152
 41 O     0.00000   -0.00775    0.02586
 42 O     0.00000   -0.00859   -0.00908
 43 Sn    0.00000   -0.00243    0.02157
 44 Sn    0.00000   -0.03747   -0.13840
 45 O    -0.08462   -0.00623    0.04258
 46 O     0.08462   -0.00623    0.04258
 47 O     0.00000   -0.01456   -0.02062
 48 O     0.00000   -0.00174    1.34086
 49 Sn   -0.00000    0.00455   -2.18240
 50 Sn    0.00000   -0.01339    1.64666
 51 O    -2.41129    0.02554   -0.79406
 52 O     2.41129    0.02554   -0.79406
 53 O    -0.00000    0.01441   -0.16177
 54 O    -0.00000    0.01243    0.13680
 55 Sn    0.00000   -0.02218    0.99041
 56 Sn    0.00000   -0.10481    0.46167
 57 O    -0.96213   -0.03302   -0.07985
 58 O     0.96213   -0.03302   -0.07985
 59 O    -0.00000    0.01092   -0.58016
 60 O     0.00000   -0.00117   -0.00025
 61 Sn   -0.00000    0.00815   -0.00617
 62 Sn    0.00000   -0.01441   -0.00887
 63 O    -0.00142   -0.00043    0.00444
 64 O     0.00142   -0.00043    0.00444
 65 O    -0.00000    0.01176    0.04129
 66 O    -0.00000    0.01515   -0.00890
 67 Sn    0.00000   -0.01527    0.05519
 68 Sn    0.00000   -0.05697    0.01339
 69 O     0.02929    0.03300   -0.05806
 70 O    -0.02929    0.03300   -0.05806
 71 O     0.00000   -0.00087   -0.03805
 72 N     0.00000   -0.32507    0.18067
 73 N    -0.00000    0.04981    0.08179
 74 O     0.00000   -0.18783    0.13200
 75 O    -0.00000    0.14662   -0.17154

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    2.592933   25.298927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.215891   26.253962    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.901296   27.218862    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.021003   24.454152    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:14:18  -2.94   +inf  -457.906533    4      1      
iter:   2  09:16:16  -3.65  -3.22  -457.964775    4      1      
iter:   3  09:18:15  -4.18  -3.00  -457.914756    4      1      
iter:   4  09:20:14  -4.49  -3.54  -457.909469    3      1      
iter:   5  09:22:11  -4.33  -3.80  -457.907195    3      1      
iter:   6  09:24:09  -5.14  -3.85  -457.908529    3      1      
iter:   7  09:26:08  -5.41  -4.24  -457.908108    3      1      
iter:   8  09:28:06  -5.52  -4.27  -457.909367    3      1      
iter:   9  09:30:05  -5.51  -4.32  -457.908790    3      1      
iter:  10  09:32:03  -6.09  -4.53  -457.908730    2      1      
iter:  11  09:34:01  -6.29  -4.66  -457.908458    2      1      
iter:  12  09:35:59  -6.54  -4.78  -457.908657    2      1      
iter:  13  09:37:56  -6.90  -4.94  -457.908551    2      1      
iter:  14  09:39:53  -7.28  -5.14  -457.908576    2      1      
iter:  15  09:41:51  -7.46  -5.23  -457.908497    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811271, -42.657379, -0.586685) |e|*Ang

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

Kinetic:       +816.988678
Potential:     -771.822484
External:        +0.000000
XC:            -522.684256
Entropy (-ST):   -0.552860
Local:          +19.885996
--------------------------
Free energy:   -458.184927
Extrapolated:  -457.908497

Fermi level: -7.00500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12427    0.17049
  0   322     -7.07968    0.15077
  0   323     -7.02543    0.12242
  0   324     -6.86135    0.04268

  1   321     -7.13735    0.35100
  1   322     -7.08105    0.30287
  1   323     -7.02518    0.24456
  1   324     -6.52570    0.00365



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.33930
  1 Sn   -0.00000    0.00138   -2.22589
  2 Sn   -0.00000    0.01377    1.64887
  3 O    -2.39012   -0.00030   -0.77410
  4 O     2.39012   -0.00030   -0.77410
  5 O     0.00000   -0.01521   -0.16515
  6 O     0.00000   -0.01481    0.13701
  7 Sn    0.00000   -0.00242    0.95570
  8 Sn   -0.00000    0.13702    0.50785
  9 O    -0.91728    0.01584   -0.03689
 10 O     0.91728    0.01584   -0.03689
 11 O    -0.00000    0.01828   -0.56706
 12 O    -0.00000    0.00378    0.01393
 13 Sn   -0.00000    0.00284   -0.00613
 14 Sn   -0.00000    0.00543    0.02031
 15 O     0.00546    0.00320   -0.00291
 16 O    -0.00546    0.00320   -0.00291
 17 O     0.00000   -0.00501    0.02209
 18 O     0.00000   -0.01130   -0.01243
 19 Sn   -0.00000    0.03882    0.08840
 20 Sn   -0.00000    0.11146   -0.33816
 21 O    -0.06433    0.06755    0.09057
 22 O     0.06433    0.06755    0.09057
 23 O    -0.00000    0.00629   -0.03444
 24 O    -0.00000    0.00004    1.29618
 25 Sn    0.00000   -0.00594   -2.17919
 26 Sn    0.00000   -0.00054    1.62404
 27 O    -2.41232   -0.02534   -0.79409
 28 O     2.41232   -0.02534   -0.79409
 29 O    -0.00000    0.00146   -0.22879
 30 O    -0.00000    0.00173    0.16364
 31 Sn   -0.00000    0.02286    0.98783
 32 Sn    0.00000   -0.02243    0.66958
 33 O    -0.95460    0.03087   -0.09245
 34 O     0.95460    0.03087   -0.09245
 35 O    -0.00000    0.00908   -0.56666
 36 O     0.00000   -0.00281   -0.00913
 37 Sn   -0.00000    0.00751   -0.00794
 38 Sn   -0.00000    0.01838   -0.00349
 39 O     0.01129   -0.00493    0.00178
 40 O    -0.01129   -0.00493    0.00178
 41 O     0.00000   -0.00745    0.02589
 42 O     0.00000   -0.00854   -0.00903
 43 Sn    0.00000   -0.00686    0.01943
 44 Sn    0.00000   -0.03115   -0.08596
 45 O    -0.08508   -0.00350    0.04260
 46 O     0.08508   -0.00350    0.04260
 47 O     0.00000   -0.01476   -0.01871
 48 O     0.00000   -0.00172    1.34020
 49 Sn   -0.00000    0.00457   -2.18085
 50 Sn    0.00000   -0.01339    1.64732
 51 O    -2.41213    0.02555   -0.79375
 52 O     2.41213    0.02555   -0.79375
 53 O    -0.00000    0.01441   -0.16149
 54 O    -0.00000    0.01242    0.13658
 55 Sn    0.00000   -0.02212    0.99086
 56 Sn    0.00000   -0.10479    0.46149
 57 O    -0.96218   -0.03305   -0.07968
 58 O     0.96218   -0.03305   -0.07968
 59 O    -0.00000    0.01090   -0.58008
 60 O     0.00000   -0.00114    0.00025
 61 Sn   -0.00000    0.00774   -0.00767
 62 Sn    0.00000   -0.01443   -0.00904
 63 O    -0.00149   -0.00042    0.00467
 64 O     0.00149   -0.00042    0.00467
 65 O    -0.00000    0.01156    0.04232
 66 O    -0.00000    0.01447   -0.00782
 67 Sn    0.00000   -0.01113    0.05499
 68 Sn    0.00000   -0.05286    0.01251
 69 O     0.03142    0.03440   -0.06054
 70 O    -0.03142    0.03440   -0.06054
 71 O     0.00000   -0.00148   -0.03851
 72 N     0.00000   -0.29436    0.21465
 73 N     0.00000   -0.02476    0.01515
 74 O     0.00000   -0.17522    0.18351
 75 O    -0.00000    0.21008   -0.23287

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    2.593622   25.294358    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.216288   26.249311    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.900012   27.215450    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.022403   24.451688    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:48:53  -3.83   +inf  -457.923676    3      1      
iter:   2  09:50:52  -4.25  -3.38  -457.902857    4      1      
iter:   3  09:52:52  -4.51  -3.05  -457.908937    4      1      
iter:   4  09:54:53  -5.29  -3.95  -457.907588    3      1      
iter:   5  09:57:06  -5.26  -4.24  -457.906962    3      1      
iter:   6  09:59:03  -5.58  -4.15  -457.907575    3      1      
iter:   7  10:01:01  -6.10  -4.63  -457.907540    2      1      
iter:   8  10:02:59  -6.54  -4.72  -457.907794    2      1      
iter:   9  10:04:59  -6.63  -4.81  -457.907579    2      1      
iter:  10  10:06:57  -6.82  -4.96  -457.907579    2      1      
iter:  11  10:08:50  -7.09  -5.04  -457.907695    2      1      
iter:  12  10:10:39  -7.50  -5.09  -457.907635    2      1      

Converged after 12 iterations.

Dipole moment: (-61.811156, -42.657629, -0.587511) |e|*Ang

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

Kinetic:       +817.141457
Potential:     -771.944182
External:        +0.000000
XC:            -522.713081
Entropy (-ST):   -0.552804
Local:          +19.884573
--------------------------
Free energy:   -458.184037
Extrapolated:  -457.907635

Fermi level: -7.00550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12452    0.17039
  0   322     -7.08020    0.15078
  0   323     -7.02601    0.12246
  0   324     -6.86187    0.04269

  1   321     -7.13764    0.35085
  1   322     -7.08158    0.30289
  1   323     -7.02576    0.24465
  1   324     -6.52622    0.00365



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33974
  1 Sn   -0.00000    0.00138   -2.22556
  2 Sn   -0.00000    0.01377    1.64915
  3 O    -2.39015   -0.00030   -0.77431
  4 O     2.39015   -0.00030   -0.77431
  5 O     0.00000   -0.01521   -0.16569
  6 O     0.00000   -0.01482    0.13672
  7 Sn    0.00000   -0.00241    0.95582
  8 Sn   -0.00000    0.13703    0.50800
  9 O    -0.91732    0.01584   -0.03692
 10 O     0.91732    0.01584   -0.03692
 11 O    -0.00000    0.01827   -0.56713
 12 O    -0.00000    0.00377    0.01389
 13 Sn   -0.00000    0.00299   -0.00593
 14 Sn   -0.00000    0.00549    0.02051
 15 O     0.00534    0.00314   -0.00286
 16 O    -0.00534    0.00314   -0.00286
 17 O     0.00000   -0.00505    0.02169
 18 O     0.00000   -0.01154   -0.01258
 19 Sn   -0.00000    0.03849    0.08801
 20 Sn   -0.00000    0.11263   -0.33769
 21 O    -0.06415    0.06716    0.09070
 22 O     0.06415    0.06716    0.09070
 23 O    -0.00000    0.00597   -0.03346
 24 O    -0.00000    0.00004    1.29661
 25 Sn    0.00000   -0.00595   -2.17884
 26 Sn    0.00000   -0.00054    1.62431
 27 O    -2.41235   -0.02534   -0.79430
 28 O     2.41235   -0.02534   -0.79430
 29 O    -0.00000    0.00146   -0.22931
 30 O    -0.00000    0.00173    0.16335
 31 Sn   -0.00000    0.02286    0.98796
 32 Sn    0.00000   -0.02243    0.66965
 33 O    -0.95463    0.03087   -0.09247
 34 O     0.95463    0.03087   -0.09247
 35 O    -0.00000    0.00908   -0.56672
 36 O     0.00000   -0.00280   -0.00928
 37 Sn   -0.00000    0.00724   -0.00739
 38 Sn   -0.00000    0.01837   -0.00327
 39 O     0.01120   -0.00489    0.00183
 40 O    -0.01120   -0.00489    0.00183
 41 O     0.00000   -0.00731    0.02656
 42 O     0.00000   -0.00838   -0.00827
 43 Sn    0.00000   -0.00610    0.01717
 44 Sn    0.00000   -0.03431   -0.12975
 45 O    -0.08328   -0.00390    0.04027
 46 O     0.08328   -0.00390    0.04027
 47 O     0.00000   -0.01487   -0.01883
 48 O     0.00000   -0.00169    1.34063
 49 Sn   -0.00000    0.00458   -2.18051
 50 Sn    0.00000   -0.01339    1.64759
 51 O    -2.41216    0.02554   -0.79396
 52 O     2.41216    0.02554   -0.79396
 53 O    -0.00000    0.01440   -0.16203
 54 O    -0.00000    0.01243    0.13628
 55 Sn    0.00000   -0.02212    0.99102
 56 Sn    0.00000   -0.10480    0.46158
 57 O    -0.96222   -0.03304   -0.07971
 58 O     0.96222   -0.03304   -0.07971
 59 O    -0.00000    0.01091   -0.58014
 60 O     0.00000   -0.00114    0.00021
 61 Sn   -0.00000    0.00789   -0.00713
 62 Sn    0.00000   -0.01451   -0.00907
 63 O    -0.00159   -0.00040    0.00479
 64 O     0.00159   -0.00040    0.00479
 65 O    -0.00000    0.01143    0.04226
 66 O    -0.00000    0.01447   -0.00766
 67 Sn    0.00000   -0.01152    0.05392
 68 Sn    0.00000   -0.05322    0.01257
 69 O     0.03386    0.03704   -0.06271
 70 O    -0.03386    0.03704   -0.06271
 71 O     0.00000   -0.00111   -0.03808
 72 N     0.00000   -0.31889    0.22656
 73 N     0.00000   -0.03004    0.05883
 74 O     0.00000   -0.16808    0.17727
 75 O    -0.00000    0.22438   -0.18627

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    2.596696   25.276542    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.215026   26.233413    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.895553   27.201906    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.028424   24.445907    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:18:50  -2.72   +inf  -457.944079    3      1      
iter:   2  10:20:42  -3.40  -3.06  -457.927112    5      1      
iter:   3  10:22:33  -3.85  -2.79  -457.910768    4      1      
iter:   4  10:24:25  -4.35  -3.43  -457.904291    3      1      
iter:   5  10:26:16  -4.16  -3.68  -457.902059    3      1      
iter:   6  10:28:08  -4.60  -3.63  -457.903367    3      1      
iter:   7  10:29:57  -5.06  -4.12  -457.902751    2      1      
iter:   8  10:31:45  -5.45  -4.17  -457.903563    3      1      
iter:   9  10:33:33  -5.67  -4.22  -457.902958    2      1      
iter:  10  10:35:21  -5.72  -4.40  -457.902944    2      1      
iter:  11  10:37:09  -5.87  -4.48  -457.903380    3      1      
iter:  12  10:38:57  -6.24  -4.53  -457.903146    2      1      
iter:  13  10:40:46  -6.72  -4.69  -457.903205    2      1      
iter:  14  10:42:36  -6.72  -4.76  -457.902969    2      1      
iter:  15  10:44:26  -7.31  -4.97  -457.903063    2      1      
iter:  16  10:46:16  -7.61  -5.12  -457.903053    2      1      

Converged after 16 iterations.

Dipole moment: (-61.810890, -42.658863, -0.588995) |e|*Ang

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

Kinetic:       +817.524567
Potential:     -772.247872
External:        +0.000000
XC:            -522.787829
Entropy (-ST):   -0.553122
Local:          +19.884642
--------------------------
Free energy:   -458.179615
Extrapolated:  -457.903053

Fermi level: -7.00681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12531    0.17019
  0   322     -7.08198    0.15101
  0   323     -7.02765    0.12265
  0   324     -6.86317    0.04269

  1   321     -7.13839    0.35044
  1   322     -7.08337    0.30336
  1   323     -7.02741    0.24503
  1   324     -6.52756    0.00365



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33933
  1 Sn   -0.00000    0.00138   -2.22604
  2 Sn   -0.00000    0.01377    1.64876
  3 O    -2.39005   -0.00030   -0.77431
  4 O     2.39005   -0.00030   -0.77431
  5 O     0.00000   -0.01521   -0.16549
  6 O     0.00000   -0.01483    0.13684
  7 Sn    0.00000   -0.00240    0.95554
  8 Sn   -0.00000    0.13706    0.50834
  9 O    -0.91721    0.01582   -0.03707
 10 O     0.91721    0.01582   -0.03707
 11 O    -0.00000    0.01823   -0.56727
 12 O    -0.00000    0.00378    0.01315
 13 Sn   -0.00000    0.00335   -0.00489
 14 Sn   -0.00000    0.00562    0.02103
 15 O     0.00527    0.00296   -0.00313
 16 O    -0.00527    0.00296   -0.00313
 17 O     0.00000   -0.00541    0.01956
 18 O     0.00000   -0.01242   -0.01298
 19 Sn   -0.00000    0.03947    0.08781
 20 Sn   -0.00000    0.11775   -0.32978
 21 O    -0.06368    0.06722    0.09089
 22 O     0.06368    0.06722    0.09089
 23 O    -0.00000    0.00633   -0.03179
 24 O    -0.00000    0.00004    1.29621
 25 Sn    0.00000   -0.00595   -2.17932
 26 Sn    0.00000   -0.00054    1.62394
 27 O    -2.41225   -0.02533   -0.79429
 28 O     2.41225   -0.02533   -0.79429
 29 O    -0.00000    0.00147   -0.22911
 30 O    -0.00000    0.00174    0.16348
 31 Sn   -0.00000    0.02288    0.98771
 32 Sn    0.00000   -0.02246    0.66990
 33 O    -0.95450    0.03086   -0.09264
 34 O     0.95450    0.03086   -0.09264
 35 O    -0.00000    0.00911   -0.56688
 36 O     0.00000   -0.00278   -0.01004
 37 Sn   -0.00000    0.00672   -0.00556
 38 Sn   -0.00000    0.01818   -0.00295
 39 O     0.01109   -0.00477    0.00148
 40 O    -0.01109   -0.00477    0.00148
 41 O     0.00000   -0.00646    0.02584
 42 O     0.00000   -0.00756   -0.00866
 43 Sn    0.00000   -0.00518    0.01704
 44 Sn    0.00000   -0.04519   -0.19785
 45 O    -0.08043   -0.00385    0.03780
 46 O     0.08043   -0.00385    0.03780
 47 O     0.00000   -0.01556   -0.01797
 48 O     0.00000   -0.00171    1.34022
 49 Sn   -0.00000    0.00458   -2.18099
 50 Sn    0.00000   -0.01339    1.64720
 51 O    -2.41206    0.02554   -0.79395
 52 O     2.41206    0.02554   -0.79395
 53 O    -0.00000    0.01440   -0.16183
 54 O    -0.00000    0.01243    0.13641
 55 Sn    0.00000   -0.02215    0.99072
 56 Sn    0.00000   -0.10479    0.46187
 57 O    -0.96211   -0.03301   -0.07986
 58 O     0.96211   -0.03301   -0.07986
 59 O    -0.00000    0.01091   -0.58025
 60 O     0.00000   -0.00118   -0.00026
 61 Sn   -0.00000    0.00805   -0.00598
 62 Sn    0.00000   -0.01443   -0.00939
 63 O    -0.00168   -0.00034    0.00458
 64 O     0.00168   -0.00034    0.00458
 65 O    -0.00000    0.01119    0.04107
 66 O    -0.00000    0.01453   -0.00860
 67 Sn    0.00000   -0.01313    0.05560
 68 Sn    0.00000   -0.05503    0.01616
 69 O     0.03899    0.04292   -0.06759
 70 O    -0.03899    0.04292   -0.06759
 71 O     0.00000   -0.00090   -0.03665
 72 N     0.00000   -0.38442    0.11799
 73 N    -0.00000    0.05631    0.11354
 74 O     0.00000   -0.14511    0.16108
 75 O    -0.00000    0.22646   -0.09240

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    2.598107   25.275399    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.215345   26.233415    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.890825   27.205950    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.026343   24.442955    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:56:19  -3.88   +inf  -457.909873    3      1      
iter:   2  10:58:07  -4.47  -3.67  -457.895771    4      1      
iter:   3  10:59:56  -4.84  -3.39  -457.904581    3      1      
iter:   4  11:01:44  -5.41  -4.12  -457.903562    3      1      
iter:   5  11:03:33  -5.66  -4.47  -457.903523    3      1      
iter:   6  11:05:24  -5.83  -4.62  -457.903713    3      1      
iter:   7  11:07:13  -6.01  -4.61  -457.903505    3      1      
iter:   8  11:09:02  -6.30  -4.87  -457.903416    1      1      
iter:   9  11:10:52  -6.82  -5.02  -457.903380    2      1      
iter:  10  11:12:41  -7.27  -5.04  -457.903500    2      1      
iter:  11  11:14:29  -7.45  -5.14  -457.903431    2      1      

Converged after 11 iterations.

Dipole moment: (-61.810761, -42.659447, -0.587564) |e|*Ang

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

Kinetic:       +817.568595
Potential:     -772.282990
External:        +0.000000
XC:            -522.793807
Entropy (-ST):   -0.553220
Local:          +19.881382
--------------------------
Free energy:   -458.180041
Extrapolated:  -457.903431

Fermi level: -7.00574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.12409    0.17013
  0   322     -7.08074    0.15093
  0   323     -7.02689    0.12282
  0   324     -6.86192    0.04263

  1   321     -7.13721    0.35036
  1   322     -7.08211    0.30319
  1   323     -7.02665    0.24537
  1   324     -6.52632    0.00365



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33937
  1 Sn   -0.00000    0.00138   -2.22569
  2 Sn   -0.00000    0.01377    1.64903
  3 O    -2.39008   -0.00030   -0.77434
  4 O     2.39008   -0.00030   -0.77434
  5 O     0.00000   -0.01521   -0.16571
  6 O     0.00000   -0.01482    0.13665
  7 Sn    0.00000   -0.00239    0.95576
  8 Sn   -0.00000    0.13706    0.50849
  9 O    -0.91723    0.01582   -0.03717
 10 O     0.91723    0.01582   -0.03717
 11 O    -0.00000    0.01822   -0.56743
 12 O    -0.00000    0.00375    0.01310
 13 Sn   -0.00000    0.00354   -0.00506
 14 Sn   -0.00000    0.00572    0.02106
 15 O     0.00519    0.00292   -0.00325
 16 O    -0.00519    0.00292   -0.00325
 17 O     0.00000   -0.00565    0.01922
 18 O     0.00000   -0.01272   -0.01325
 19 Sn   -0.00000    0.03925    0.08731
 20 Sn   -0.00000    0.11886   -0.33168
 21 O    -0.06382    0.06699    0.09131
 22 O     0.06382    0.06699    0.09131
 23 O    -0.00000    0.00544   -0.03087
 24 O    -0.00000    0.00004    1.29625
 25 Sn    0.00000   -0.00594   -2.17898
 26 Sn    0.00000   -0.00054    1.62420
 27 O    -2.41228   -0.02534   -0.79433
 28 O     2.41228   -0.02534   -0.79433
 29 O    -0.00000    0.00147   -0.22934
 30 O    -0.00000    0.00174    0.16327
 31 Sn   -0.00000    0.02286    0.98792
 32 Sn    0.00000   -0.02247    0.67008
 33 O    -0.95453    0.03087   -0.09275
 34 O     0.95453    0.03087   -0.09275
 35 O    -0.00000    0.00912   -0.56704
 36 O     0.00000   -0.00276   -0.00999
 37 Sn   -0.00000    0.00674   -0.00569
 38 Sn   -0.00000    0.01813   -0.00301
 39 O     0.01103   -0.00481    0.00131
 40 O    -0.01103   -0.00481    0.00131
 41 O     0.00000   -0.00646    0.02565
 42 O     0.00000   -0.00743   -0.00899
 43 Sn    0.00000   -0.00654    0.01495
 44 Sn    0.00000   -0.04816   -0.24709
 45 O    -0.07634   -0.00902    0.03347
 46 O     0.07634   -0.00902    0.03347
 47 O     0.00000   -0.01494   -0.01724
 48 O     0.00000   -0.00171    1.34026
 49 Sn   -0.00000    0.00457   -2.18065
 50 Sn    0.00000   -0.01339    1.64747
 51 O    -2.41209    0.02555   -0.79399
 52 O     2.41209    0.02555   -0.79399
 53 O    -0.00000    0.01440   -0.16205
 54 O    -0.00000    0.01242    0.13621
 55 Sn    0.00000   -0.02214    0.99095
 56 Sn    0.00000   -0.10479    0.46196
 57 O    -0.96214   -0.03302   -0.07996
 58 O     0.96214   -0.03302   -0.07996
 59 O    -0.00000    0.01092   -0.58041
 60 O     0.00000   -0.00116   -0.00027
 61 Sn   -0.00000    0.00781   -0.00618
 62 Sn    0.00000   -0.01450   -0.00953
 63 O    -0.00174   -0.00027    0.00445
 64 O     0.00174   -0.00027    0.00445
 65 O    -0.00000    0.01131    0.04104
 66 O    -0.00000    0.01461   -0.00848
 67 Sn    0.00000   -0.01193    0.05458
 68 Sn    0.00000   -0.05518    0.01555
 69 O     0.04106    0.04683   -0.06899
 70 O    -0.04106    0.04683   -0.06899
 71 O     0.00000   -0.00053   -0.03622
 72 N     0.00000   -0.34805    0.15816
 73 N    -0.00000    0.05306    0.11736
 74 O     0.00000   -0.15281    0.12486
 75 O    -0.00000    0.22039   -0.05485

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    2.602433   25.279073    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.215467   26.240274    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.877188   27.222577    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.018518   24.438750    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:22:35  -2.83   +inf  -457.925638    4      1      
iter:   2  11:24:24  -3.53  -3.27  -457.904364    4      1      
iter:   3  11:26:13  -3.98  -2.99  -457.909950    4      1      
iter:   4  11:28:02  -4.44  -3.67  -457.906992    3      1      
iter:   5  11:29:53  -4.49  -3.98  -457.906337    3      1      
iter:   6  11:31:45  -4.82  -3.98  -457.907117    3      1      
iter:   7  11:33:37  -5.36  -4.18  -457.906555    3      1      
iter:   8  11:35:29  -5.46  -4.36  -457.906546    3      1      
iter:   9  11:37:21  -5.76  -4.60  -457.906110    2      1      
iter:  10  11:39:12  -6.36  -4.63  -457.906290    2      1      
iter:  11  11:41:02  -6.52  -4.69  -457.906465    3      1      
iter:  12  11:42:51  -6.99  -4.97  -457.906403    2      1      
iter:  13  11:44:41  -7.02  -5.04  -457.906392    2      1      
iter:  14  11:46:40  -7.28  -5.29  -457.906313    2      1      
iter:  15  11:48:33  -7.75  -5.22  -457.906373    2      1      

Converged after 15 iterations.

Dipole moment: (-61.810605, -42.660756, -0.581698) |e|*Ang

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

Kinetic:       +817.717174
Potential:     -772.415822
External:        +0.000000
XC:            -522.811591
Entropy (-ST):   -0.553098
Local:          +19.880415
--------------------------
Free energy:   -458.182922
Extrapolated:  -457.906373

Fermi level: -7.00080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.11897    0.17006
  0   322     -7.07459    0.15034
  0   323     -7.02296    0.12337
  0   324     -6.85712    0.04268

  1   321     -7.13221    0.35031
  1   322     -7.07592    0.30198
  1   323     -7.02270    0.24646
  1   324     -6.52156    0.00366



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33917
  1 Sn   -0.00000    0.00139   -2.22574
  2 Sn   -0.00000    0.01377    1.64878
  3 O    -2.39006   -0.00030   -0.77424
  4 O     2.39006   -0.00030   -0.77424
  5 O     0.00000   -0.01522   -0.16564
  6 O     0.00000   -0.01483    0.13655
  7 Sn    0.00000   -0.00238    0.95607
  8 Sn   -0.00000    0.13708    0.50902
  9 O    -0.91724    0.01580   -0.03717
 10 O     0.91724    0.01580   -0.03717
 11 O    -0.00000    0.01819   -0.56765
 12 O    -0.00000    0.00372    0.01274
 13 Sn   -0.00000    0.00384   -0.00467
 14 Sn   -0.00000    0.00582    0.02153
 15 O     0.00511    0.00283   -0.00323
 16 O    -0.00511    0.00283   -0.00323
 17 O     0.00000   -0.00625    0.01859
 18 O     0.00000   -0.01384   -0.01348
 19 Sn   -0.00000    0.03948    0.08573
 20 Sn   -0.00000    0.12468   -0.33666
 21 O    -0.06356    0.06682    0.09195
 22 O     0.06356    0.06682    0.09195
 23 O    -0.00000    0.00448   -0.02960
 24 O    -0.00000    0.00004    1.29605
 25 Sn    0.00000   -0.00594   -2.17902
 26 Sn    0.00000   -0.00054    1.62395
 27 O    -2.41226   -0.02533   -0.79423
 28 O     2.41226   -0.02533   -0.79423
 29 O    -0.00000    0.00147   -0.22926
 30 O    -0.00000    0.00174    0.16318
 31 Sn   -0.00000    0.02289    0.98827
 32 Sn    0.00000   -0.02249    0.67052
 33 O    -0.95452    0.03086   -0.09277
 34 O     0.95452    0.03086   -0.09277
 35 O    -0.00000    0.00914   -0.56727
 36 O     0.00000   -0.00273   -0.01046
 37 Sn   -0.00000    0.00656   -0.00459
 38 Sn   -0.00000    0.01800   -0.00228
 39 O     0.01090   -0.00481    0.00123
 40 O    -0.01090   -0.00481    0.00123
 41 O     0.00000   -0.00650    0.02545
 42 O     0.00000   -0.00696   -0.00868
 43 Sn    0.00000   -0.00493    0.01431
 44 Sn    0.00000   -0.05551   -0.30796
 45 O    -0.07370   -0.01385    0.03103
 46 O     0.07370   -0.01385    0.03103
 47 O     0.00000   -0.01471   -0.01853
 48 O     0.00000   -0.00171    1.34006
 49 Sn   -0.00000    0.00457   -2.18069
 50 Sn    0.00000   -0.01339    1.64722
 51 O    -2.41207    0.02554   -0.79389
 52 O     2.41207    0.02554   -0.79389
 53 O    -0.00000    0.01441   -0.16197
 54 O    -0.00000    0.01243    0.13612
 55 Sn    0.00000   -0.02218    0.99128
 56 Sn    0.00000   -0.10479    0.46240
 57 O    -0.96214   -0.03299   -0.07997
 58 O     0.96214   -0.03299   -0.07997
 59 O    -0.00000    0.01091   -0.58061
 60 O     0.00000   -0.00116   -0.00043
 61 Sn   -0.00000    0.00772   -0.00551
 62 Sn    0.00000   -0.01448   -0.00927
 63 O    -0.00183   -0.00017    0.00445
 64 O     0.00183   -0.00017    0.00445
 65 O    -0.00000    0.01150    0.04121
 66 O    -0.00000    0.01487   -0.00820
 67 Sn    0.00000   -0.01406    0.05263
 68 Sn    0.00000   -0.05728    0.01242
 69 O     0.03897    0.04608   -0.06595
 70 O    -0.03897    0.04608   -0.06595
 71 O     0.00000    0.00014   -0.03586
 72 N     0.00000   -0.28020    0.20460
 73 N     0.00000   -0.03755    0.10730
 74 O     0.00000   -0.12011    0.08581
 75 O    -0.00000    0.18309   -0.01618

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    2.605244   25.266147    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.214500   26.230007    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.871746   27.215617    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.022108   24.437451    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:58:08  -3.07   +inf  -457.910235    3      1      
iter:   2  11:59:57  -3.88  -3.59  -457.897655    3      1      
iter:   3  12:01:45  -4.39  -3.44  -457.905085    3      1      
iter:   4  12:03:34  -4.31  -3.89  -457.900324    2      1      
iter:   5  12:05:23  -4.50  -3.82  -457.902339    3      1      
iter:   6  12:07:11  -5.40  -4.34  -457.901988    3      1      
iter:   7  12:09:00  -5.63  -4.44  -457.902002    3      1      
iter:   8  12:10:48  -5.58  -4.60  -457.902212    2      1      
iter:   9  12:12:37  -6.31  -4.79  -457.902064    2      1      
iter:  10  12:14:28  -6.66  -4.80  -457.902119    2      1      
iter:  11  12:16:17  -6.87  -4.94  -457.902329    2      1      
iter:  12  12:18:07  -6.75  -4.83  -457.902003    2      1      
iter:  13  12:19:56  -7.10  -4.99  -457.902040    2      1      
iter:  14  12:21:46  -7.36  -5.13  -457.902044    2      1      
iter:  15  12:23:34  -8.19  -5.34  -457.902055    2      1      

Converged after 15 iterations.

Dipole moment: (-61.810564, -42.662141, -0.580343) |e|*Ang

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

Kinetic:       +817.738352
Potential:     -772.429187
External:        +0.000000
XC:            -522.817907
Entropy (-ST):   -0.553050
Local:          +19.883212
--------------------------
Free energy:   -458.178580
Extrapolated:  -457.902055

Fermi level: -6.99985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.11801    0.17005
  0   322     -7.07351    0.15028
  0   323     -7.02236    0.12356
  0   324     -6.85590    0.04258

  1   321     -7.13129    0.35033
  1   322     -7.07483    0.30184
  1   323     -7.02210    0.24685
  1   324     -6.52033    0.00365



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33908
  1 Sn   -0.00000    0.00139   -2.22547
  2 Sn   -0.00000    0.01377    1.64921
  3 O    -2.39014   -0.00031   -0.77454
  4 O     2.39014   -0.00031   -0.77454
  5 O     0.00000   -0.01522   -0.16592
  6 O     0.00000   -0.01483    0.13642
  7 Sn    0.00000   -0.00238    0.95606
  8 Sn   -0.00000    0.13709    0.50890
  9 O    -0.91725    0.01578   -0.03723
 10 O     0.91725    0.01578   -0.03723
 11 O    -0.00000    0.01818   -0.56765
 12 O    -0.00000    0.00370    0.01270
 13 Sn   -0.00000    0.00407   -0.00463
 14 Sn   -0.00000    0.00593    0.02176
 15 O     0.00501    0.00273   -0.00321
 16 O    -0.00501    0.00273   -0.00321
 17 O     0.00000   -0.00651    0.01827
 18 O     0.00000   -0.01410   -0.01293
 19 Sn   -0.00000    0.03966    0.08478
 20 Sn   -0.00000    0.12565   -0.33634
 21 O    -0.06370    0.06656    0.09186
 22 O     0.06370    0.06656    0.09186
 23 O    -0.00000    0.00450   -0.02950
 24 O    -0.00000    0.00004    1.29596
 25 Sn    0.00000   -0.00594   -2.17875
 26 Sn    0.00000   -0.00054    1.62438
 27 O    -2.41234   -0.02533   -0.79453
 28 O     2.41234   -0.02533   -0.79453
 29 O    -0.00000    0.00147   -0.22955
 30 O    -0.00000    0.00175    0.16305
 31 Sn   -0.00000    0.02288    0.98826
 32 Sn    0.00000   -0.02250    0.67046
 33 O    -0.95451    0.03087   -0.09283
 34 O     0.95451    0.03087   -0.09283
 35 O    -0.00000    0.00916   -0.56727
 36 O     0.00000   -0.00271   -0.01033
 37 Sn   -0.00000    0.00661   -0.00454
 38 Sn   -0.00000    0.01790   -0.00236
 39 O     0.01081   -0.00480    0.00114
 40 O    -0.01081   -0.00480    0.00114
 41 O     0.00000   -0.00595    0.02477
 42 O     0.00000   -0.00650   -0.00891
 43 Sn    0.00000   -0.00562    0.01220
 44 Sn    0.00000   -0.06060   -0.32337
 45 O    -0.07132   -0.01344    0.02857
 46 O     0.07132   -0.01344    0.02857
 47 O     0.00000   -0.01464   -0.01739
 48 O     0.00000   -0.00171    1.33998
 49 Sn   -0.00000    0.00457   -2.18042
 50 Sn    0.00000   -0.01338    1.64765
 51 O    -2.41215    0.02555   -0.79419
 52 O     2.41215    0.02555   -0.79419
 53 O    -0.00000    0.01440   -0.16225
 54 O    -0.00000    0.01242    0.13600
 55 Sn    0.00000   -0.02217    0.99124
 56 Sn    0.00000   -0.10478    0.46225
 57 O    -0.96215   -0.03299   -0.08002
 58 O     0.96215   -0.03299   -0.08002
 59 O    -0.00000    0.01090   -0.58060
 60 O     0.00000   -0.00116   -0.00033
 61 Sn   -0.00000    0.00742   -0.00574
 62 Sn    0.00000   -0.01448   -0.00952
 63 O    -0.00192   -0.00008    0.00446
 64 O     0.00192   -0.00008    0.00446
 65 O    -0.00000    0.01142    0.04135
 66 O    -0.00000    0.01472   -0.00788
 67 Sn    0.00000   -0.01327    0.05307
 68 Sn    0.00000   -0.05653    0.01238
 69 O     0.04158    0.04937   -0.06812
 70 O    -0.04158    0.04937   -0.06812
 71 O     0.00000   -0.00008   -0.03588
 72 N     0.00000   -0.33592    0.22795
 73 N     0.00000   -0.03902    0.13420
 74 O     0.00000   -0.08662    0.08599
 75 O    -0.00000    0.20088    0.00326

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    2.606252   25.260560    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.212092   26.226809    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.871316   27.211441    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.024987   24.440676    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:28:30  -3.70   +inf  -457.894420    4      1      
iter:   2  12:30:20  -4.20  -3.43  -457.932254    4      1      
iter:   3  12:32:09  -4.62  -3.17  -457.901782    4      1      
iter:   4  12:34:08  -4.98  -4.02  -457.900061    3      1      
iter:   5  12:36:21  -5.10  -4.12  -457.900314    3      1      
iter:   6  12:38:33  -5.59  -4.37  -457.900457    2      1      
iter:   7  12:40:45  -6.02  -4.55  -457.900517    2      1      
iter:   8  12:42:58  -6.25  -4.68  -457.900702    2      1      
iter:   9  12:45:10  -6.69  -4.80  -457.900449    2      1      
iter:  10  12:47:22  -6.72  -4.88  -457.900674    2      1      
iter:  11  12:49:34  -6.94  -5.02  -457.900560    2      1      
iter:  12  12:51:48  -7.59  -5.10  -457.900593    2      1      

Converged after 12 iterations.

Dipole moment: (-61.810672, -42.663264, -0.580333) |e|*Ang

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

Kinetic:       +817.509960
Potential:     -772.240432
External:        +0.000000
XC:            -522.777967
Entropy (-ST):   -0.552826
Local:          +19.884258
--------------------------
Free energy:   -458.177006
Extrapolated:  -457.900593

Fermi level: -6.99960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.11797    0.17014
  0   322     -7.07320    0.15025
  0   323     -7.02190    0.12345
  0   324     -6.85605    0.04272

  1   321     -7.13115    0.35042
  1   322     -7.07453    0.30179
  1   323     -7.02165    0.24662
  1   324     -6.52049    0.00366



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33974
  1 Sn   -0.00000    0.00139   -2.22616
  2 Sn   -0.00000    0.01377    1.64882
  3 O    -2.38984   -0.00031   -0.77420
  4 O     2.38984   -0.00031   -0.77420
  5 O     0.00000   -0.01522   -0.16557
  6 O     0.00000   -0.01483    0.13680
  7 Sn    0.00000   -0.00238    0.95603
  8 Sn   -0.00000    0.13709    0.50883
  9 O    -0.91726    0.01580   -0.03701
 10 O     0.91726    0.01580   -0.03701
 11 O    -0.00000    0.01820   -0.56747
 12 O    -0.00000    0.00371    0.01289
 13 Sn   -0.00000    0.00398   -0.00478
 14 Sn   -0.00000    0.00587    0.02161
 15 O     0.00520    0.00279   -0.00313
 16 O    -0.00520    0.00279   -0.00313
 17 O     0.00000   -0.00631    0.01854
 18 O     0.00000   -0.01367   -0.01332
 19 Sn   -0.00000    0.03921    0.08587
 20 Sn   -0.00000    0.12403   -0.33490
 21 O    -0.06377    0.06652    0.09192
 22 O     0.06377    0.06652    0.09192
 23 O    -0.00000    0.00477   -0.02938
 24 O    -0.00000    0.00004    1.29662
 25 Sn    0.00000   -0.00594   -2.17944
 26 Sn    0.00000   -0.00054    1.62399
 27 O    -2.41204   -0.02534   -0.79419
 28 O     2.41204   -0.02534   -0.79419
 29 O    -0.00000    0.00147   -0.22920
 30 O    -0.00000    0.00174    0.16344
 31 Sn   -0.00000    0.02289    0.98821
 32 Sn    0.00000   -0.02249    0.67042
 33 O    -0.95453    0.03086   -0.09262
 34 O     0.95453    0.03086   -0.09262
 35 O    -0.00000    0.00914   -0.56710
 36 O     0.00000   -0.00274   -0.01023
 37 Sn   -0.00000    0.00681   -0.00490
 38 Sn   -0.00000    0.01794   -0.00247
 39 O     0.01096   -0.00482    0.00126
 40 O    -0.01096   -0.00482    0.00126
 41 O     0.00000   -0.00604    0.02455
 42 O     0.00000   -0.00674   -0.00932
 43 Sn    0.00000   -0.00473    0.01315
 44 Sn    0.00000   -0.05576   -0.26607
 45 O    -0.07416   -0.00798    0.03008
 46 O     0.07416   -0.00798    0.03008
 47 O     0.00000   -0.01510   -0.01794
 48 O     0.00000   -0.00171    1.34063
 49 Sn   -0.00000    0.00456   -2.18111
 50 Sn    0.00000   -0.01338    1.64725
 51 O    -2.41185    0.02555   -0.79384
 52 O     2.41185    0.02555   -0.79384
 53 O    -0.00000    0.01441   -0.16189
 54 O    -0.00000    0.01243    0.13637
 55 Sn    0.00000   -0.02218    0.99121
 56 Sn    0.00000   -0.10479    0.46220
 57 O    -0.96216   -0.03299   -0.07982
 58 O     0.96216   -0.03299   -0.07982
 59 O    -0.00000    0.01091   -0.58044
 60 O     0.00000   -0.00115   -0.00025
 61 Sn   -0.00000    0.00732   -0.00596
 62 Sn    0.00000   -0.01446   -0.00957
 63 O    -0.00177   -0.00012    0.00451
 64 O     0.00177   -0.00012    0.00451
 65 O    -0.00000    0.01142    0.04146
 66 O    -0.00000    0.01466   -0.00825
 67 Sn    0.00000   -0.01352    0.05398
 68 Sn    0.00000   -0.05590    0.01282
 69 O     0.03994    0.04632   -0.06740
 70 O    -0.03994    0.04632   -0.06740
 71 O     0.00000    0.00006   -0.03614
 72 N     0.00000   -0.32160    0.20262
 73 N    -0.00000    0.00880    0.12754
 74 O     0.00000   -0.12913    0.07333
 75 O    -0.00000    0.21332   -0.04559

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    2.612344   25.236400    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.205958   26.211275    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.862391   27.197968    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.033877   24.445913    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:04:50  -2.54   +inf  -457.899084    4      1      
iter:   2  13:06:59  -3.26  -3.12  -457.966366    4      1      
iter:   3  13:09:07  -3.78  -2.93  -457.905122    4      1      
iter:   4  13:11:03  -4.06  -3.40  -457.896541    3      1      
iter:   5  13:12:54  -3.90  -3.65  -457.892453    3      1      
iter:   6  13:14:44  -4.65  -3.74  -457.894372    3      1      
iter:   7  13:16:35  -4.98  -4.15  -457.893287    3      1      
iter:   8  13:18:24  -5.13  -4.10  -457.894200    3      1      
iter:   9  13:20:13  -5.21  -4.30  -457.894316    2      1      
iter:  10  13:22:01  -5.95  -4.45  -457.894291    2      1      
iter:  11  13:23:50  -5.98  -4.61  -457.893838    2      1      
iter:  12  13:25:40  -6.56  -4.65  -457.894098    2      1      
iter:  13  13:27:29  -6.63  -4.81  -457.894151    2      1      
iter:  14  13:29:18  -6.72  -4.97  -457.894196    2      1      
iter:  15  13:31:07  -7.49  -5.11  -457.894121    2      1      

Converged after 15 iterations.

Dipole moment: (-61.810916, -42.667086, -0.575798) |e|*Ang

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

Kinetic:       +817.122209
Potential:     -771.911567
External:        +0.000000
XC:            -522.714271
Entropy (-ST):   -0.552293
Local:          +19.885654
--------------------------
Free energy:   -458.170267
Extrapolated:  -457.894121

Fermi level: -6.99588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.11483    0.17036
  0   322     -7.06888    0.14995
  0   323     -7.01850    0.12362
  0   324     -6.85226    0.04270

  1   321     -7.12801    0.35084
  1   322     -7.07021    0.30121
  1   323     -7.01826    0.24698
  1   324     -6.51667    0.00366



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.33967
  1 Sn   -0.00000    0.00139   -2.22599
  2 Sn   -0.00000    0.01377    1.64947
  3 O    -2.39013   -0.00031   -0.77433
  4 O     2.39013   -0.00031   -0.77433
  5 O     0.00000   -0.01521   -0.16561
  6 O     0.00000   -0.01483    0.13669
  7 Sn    0.00000   -0.00238    0.95606
  8 Sn   -0.00000    0.13709    0.50835
  9 O    -0.91731    0.01579   -0.03696
 10 O     0.91731    0.01579   -0.03696
 11 O    -0.00000    0.01819   -0.56737
 12 O    -0.00000    0.00368    0.01326
 13 Sn   -0.00000    0.00405   -0.00541
 14 Sn   -0.00000    0.00593    0.02170
 15 O     0.00523    0.00272   -0.00296
 16 O    -0.00523    0.00272   -0.00296
 17 O     0.00000   -0.00614    0.01939
 18 O     0.00000   -0.01324   -0.01208
 19 Sn   -0.00000    0.03977    0.08547
 20 Sn   -0.00000    0.12180   -0.33481
 21 O    -0.06457    0.06695    0.09203
 22 O     0.06457    0.06695    0.09203
 23 O    -0.00000    0.00577   -0.02968
 24 O    -0.00000    0.00004    1.29655
 25 Sn    0.00000   -0.00593   -2.17928
 26 Sn    0.00000   -0.00054    1.62463
 27 O    -2.41233   -0.02534   -0.79432
 28 O     2.41233   -0.02534   -0.79432
 29 O    -0.00000    0.00147   -0.22924
 30 O    -0.00000    0.00175    0.16333
 31 Sn   -0.00000    0.02287    0.98824
 32 Sn    0.00000   -0.02250    0.67006
 33 O    -0.95457    0.03087   -0.09256
 34 O     0.95457    0.03087   -0.09256
 35 O    -0.00000    0.00916   -0.56697
 36 O     0.00000   -0.00273   -0.00978
 37 Sn   -0.00000    0.00712   -0.00568
 38 Sn   -0.00000    0.01790   -0.00283
 39 O     0.01099   -0.00482    0.00139
 40 O    -0.01099   -0.00482    0.00139
 41 O     0.00000   -0.00542    0.02449
 42 O     0.00000   -0.00633   -0.00918
 43 Sn    0.00000   -0.00561    0.01126
 44 Sn    0.00000   -0.05193   -0.19001
 45 O    -0.07674    0.00066    0.03040
 46 O     0.07674    0.00066    0.03040
 47 O     0.00000   -0.01588   -0.01745
 48 O     0.00000   -0.00169    1.34056
 49 Sn   -0.00000    0.00456   -2.18095
 50 Sn    0.00000   -0.01338    1.64790
 51 O    -2.41214    0.02555   -0.79397
 52 O     2.41214    0.02555   -0.79397
 53 O    -0.00000    0.01440   -0.16194
 54 O    -0.00000    0.01242    0.13627
 55 Sn    0.00000   -0.02216    0.99123
 56 Sn    0.00000   -0.10478    0.46174
 57 O    -0.96221   -0.03299   -0.07976
 58 O     0.96221   -0.03299   -0.07976
 59 O    -0.00000    0.01089   -0.58032
 60 O     0.00000   -0.00115    0.00022
 61 Sn   -0.00000    0.00691   -0.00700
 62 Sn    0.00000   -0.01447   -0.00989
 63 O    -0.00175   -0.00006    0.00472
 64 O     0.00175   -0.00006    0.00472
 65 O    -0.00000    0.01115    0.04257
 66 O    -0.00000    0.01412   -0.00768
 67 Sn    0.00000   -0.01271    0.05483
 68 Sn    0.00000   -0.05348    0.01180
 69 O     0.03956    0.04431   -0.06831
 70 O    -0.03956    0.04431   -0.06831
 71 O     0.00000   -0.00022   -0.03660
 72 N     0.00000   -0.28457    0.37566
 73 N    -0.00000    0.00113    0.05512
 74 O     0.00000   -0.17394    0.04615
 75 O    -0.00000    0.21887   -0.08599

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    2.612621   25.242262    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.206680   26.216966    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.859209   27.204887    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.029014   24.441346    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:41  -3.43   +inf  -457.924594    4      1      
iter:   2  13:42:32  -3.82  -3.19  -457.907199    5      1      
iter:   3  13:44:21  -4.16  -2.87  -457.899618    4      1      
iter:   4  13:46:12  -4.90  -3.64  -457.896559    3      1      
iter:   5  13:48:05  -5.01  -3.97  -457.895555    3      1      
iter:   6  13:49:57  -5.19  -4.01  -457.896380    3      1      
iter:   7  13:51:46  -5.65  -4.38  -457.896171    3      1      
iter:   8  13:53:36  -6.02  -4.46  -457.896331    3      1      
iter:   9  13:55:28  -6.22  -4.50  -457.895997    3      1      
iter:  10  13:57:18  -6.53  -4.71  -457.895858    2      1      
iter:  11  13:59:08  -6.69  -4.75  -457.896298    3      1      
iter:  12  14:00:58  -6.96  -4.73  -457.896049    2      1      
iter:  13  14:02:47  -7.39  -5.02  -457.896052    2      1      
iter:  14  14:04:36  -7.41  -5.15  -457.896039    2      1      

Converged after 14 iterations.

Dipole moment: (-61.810731, -42.666728, -0.572835) |e|*Ang

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

Kinetic:       +817.444649
Potential:     -772.174638
External:        +0.000000
XC:            -522.773279
Entropy (-ST):   -0.552448
Local:          +19.883453
--------------------------
Free energy:   -458.172263
Extrapolated:  -457.896039

Fermi level: -6.99336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.11189    0.17020
  0   322     -7.06613    0.14985
  0   323     -7.01636    0.12383
  0   324     -6.84983    0.04273

  1   321     -7.12509    0.35055
  1   322     -7.06746    0.30099
  1   323     -7.01611    0.24739
  1   324     -6.51424    0.00366



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33913
  1 Sn   -0.00000    0.00139   -2.22573
  2 Sn   -0.00000    0.01377    1.64889
  3 O    -2.39026   -0.00031   -0.77471
  4 O     2.39026   -0.00031   -0.77471
  5 O     0.00000   -0.01522   -0.16589
  6 O     0.00000   -0.01484    0.13652
  7 Sn    0.00000   -0.00237    0.95582
  8 Sn   -0.00000    0.13711    0.50861
  9 O    -0.91726    0.01578   -0.03717
 10 O     0.91726    0.01578   -0.03717
 11 O    -0.00000    0.01817   -0.56748
 12 O    -0.00000    0.00369    0.01288
 13 Sn   -0.00000    0.00422   -0.00489
 14 Sn   -0.00000    0.00600    0.02188
 15 O     0.00519    0.00269   -0.00314
 16 O    -0.00519    0.00269   -0.00314
 17 O     0.00000   -0.00635    0.01836
 18 O     0.00000   -0.01379   -0.01266
 19 Sn   -0.00000    0.03994    0.08548
 20 Sn   -0.00000    0.12567   -0.33363
 21 O    -0.06438    0.06682    0.09312
 22 O     0.06438    0.06682    0.09312
 23 O    -0.00000    0.00498   -0.02811
 24 O    -0.00000    0.00004    1.29601
 25 Sn    0.00000   -0.00594   -2.17900
 26 Sn    0.00000   -0.00054    1.62405
 27 O    -2.41246   -0.02533   -0.79469
 28 O     2.41246   -0.02533   -0.79469
 29 O    -0.00000    0.00147   -0.22951
 30 O    -0.00000    0.00175    0.16315
 31 Sn   -0.00000    0.02287    0.98804
 32 Sn    0.00000   -0.02251    0.67018
 33 O    -0.95451    0.03086   -0.09277
 34 O     0.95451    0.03086   -0.09277
 35 O    -0.00000    0.00917   -0.56709
 36 O     0.00000   -0.00273   -0.01029
 37 Sn   -0.00000    0.00668   -0.00462
 38 Sn   -0.00000    0.01783   -0.00249
 39 O     0.01096   -0.00478    0.00124
 40 O    -0.01096   -0.00478    0.00124
 41 O     0.00000   -0.00548    0.02500
 42 O     0.00000   -0.00617   -0.00881
 43 Sn    0.00000   -0.00572    0.01124
 44 Sn    0.00000   -0.05682   -0.27034
 45 O    -0.07321   -0.00572    0.02769
 46 O     0.07321   -0.00572    0.02769
 47 O     0.00000   -0.01535   -0.01711
 48 O     0.00000   -0.00170    1.34003
 49 Sn   -0.00000    0.00457   -2.18068
 50 Sn    0.00000   -0.01339    1.64732
 51 O    -2.41227    0.02554   -0.79435
 52 O     2.41227    0.02554   -0.79435
 53 O    -0.00000    0.01440   -0.16222
 54 O    -0.00000    0.01243    0.13610
 55 Sn    0.00000   -0.02217    0.99103
 56 Sn    0.00000   -0.10479    0.46194
 57 O    -0.96215   -0.03298   -0.07995
 58 O     0.96215   -0.03298   -0.07995
 59 O    -0.00000    0.01091   -0.58044
 60 O     0.00000   -0.00115   -0.00009
 61 Sn   -0.00000    0.00717   -0.00603
 62 Sn    0.00000   -0.01449   -0.00979
 63 O    -0.00176   -0.00006    0.00457
 64 O     0.00176   -0.00006    0.00457
 65 O    -0.00000    0.01115    0.04198
 66 O    -0.00000    0.01431   -0.00790
 67 Sn    0.00000   -0.01334    0.05445
 68 Sn    0.00000   -0.05546    0.01290
 69 O     0.04028    0.04690   -0.06783
 70 O    -0.04028    0.04690   -0.06783
 71 O     0.00000    0.00010   -0.03498
 72 N     0.00000   -0.24163    0.31743
 73 N     0.00000   -0.03214   -0.04815
 74 O     0.00000   -0.09666    0.11091
 75 O    -0.00000    0.22327   -0.02763

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    2.618235   25.229334    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.203415   26.208734    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.848448   27.201099    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.031147   24.441185    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:12:40  -2.99   +inf  -457.907037    3      1      
iter:   2  14:14:31  -3.72  -3.39  -457.886165    4      1      
iter:   3  14:16:19  -4.17  -3.17  -457.895467    4      1      
iter:   4  14:18:10  -4.33  -3.79  -457.890735    3      1      
iter:   5  14:20:00  -4.40  -3.72  -457.891795    3      1      
iter:   6  14:21:50  -5.27  -4.19  -457.891922    2      1      
iter:   7  14:23:40  -5.55  -4.39  -457.891797    3      1      
iter:   8  14:25:29  -5.66  -4.47  -457.891909    3      1      
iter:   9  14:27:18  -5.95  -4.56  -457.891777    2      1      
iter:  10  14:29:07  -6.17  -4.75  -457.892166    3      1      
iter:  11  14:30:56  -6.87  -4.74  -457.892056    2      1      
iter:  12  14:32:44  -7.05  -4.86  -457.891894    3      1      
iter:  13  14:34:33  -7.44  -5.03  -457.892003    2      1      

Converged after 13 iterations.

Dipole moment: (-61.810730, -42.669554, -0.568997) |e|*Ang

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

Kinetic:       +817.604702
Potential:     -772.294267
External:        +0.000000
XC:            -522.811722
Entropy (-ST):   -0.552164
Local:          +19.885366
--------------------------
Free energy:   -458.168085
Extrapolated:  -457.892003

Fermi level: -6.99001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.10866    0.17025
  0   322     -7.06212    0.14952
  0   323     -7.01354    0.12412
  0   324     -6.84664    0.04278

  1   321     -7.12189    0.35066
  1   322     -7.06343    0.30032
  1   323     -7.01329    0.24797
  1   324     -6.51110    0.00367



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33889
  1 Sn   -0.00000    0.00139   -2.22558
  2 Sn   -0.00000    0.01377    1.64914
  3 O    -2.39003   -0.00031   -0.77445
  4 O     2.39003   -0.00031   -0.77445
  5 O     0.00000   -0.01522   -0.16580
  6 O     0.00000   -0.01484    0.13654
  7 Sn    0.00000   -0.00237    0.95609
  8 Sn   -0.00000    0.13711    0.50883
  9 O    -0.91725    0.01577   -0.03711
 10 O     0.91725    0.01577   -0.03711
 11 O    -0.00000    0.01815   -0.56753
 12 O    -0.00000    0.00364    0.01280
 13 Sn   -0.00000    0.00449   -0.00484
 14 Sn   -0.00000    0.00611    0.02207
 15 O     0.00518    0.00257   -0.00307
 16 O    -0.00518    0.00257   -0.00307
 17 O     0.00000   -0.00664    0.01824
 18 O     0.00000   -0.01411   -0.01214
 19 Sn   -0.00000    0.04004    0.08531
 20 Sn   -0.00000    0.12628   -0.33536
 21 O    -0.06460    0.06648    0.09384
 22 O     0.06460    0.06648    0.09384
 23 O    -0.00000    0.00480   -0.02715
 24 O    -0.00000    0.00004    1.29577
 25 Sn    0.00000   -0.00595   -2.17885
 26 Sn    0.00000   -0.00054    1.62432
 27 O    -2.41223   -0.02533   -0.79444
 28 O     2.41223   -0.02533   -0.79444
 29 O    -0.00000    0.00148   -0.22943
 30 O    -0.00000    0.00175    0.16318
 31 Sn   -0.00000    0.02287    0.98831
 32 Sn    0.00000   -0.02253    0.67045
 33 O    -0.95450    0.03086   -0.09272
 34 O     0.95450    0.03086   -0.09272
 35 O    -0.00000    0.00919   -0.56715
 36 O     0.00000   -0.00270   -0.01031
 37 Sn   -0.00000    0.00674   -0.00442
 38 Sn   -0.00000    0.01772   -0.00248
 39 O     0.01094   -0.00479    0.00118
 40 O    -0.01094   -0.00479    0.00118
 41 O     0.00000   -0.00505    0.02452
 42 O     0.00000   -0.00572   -0.00883
 43 Sn    0.00000   -0.00532    0.00871
 44 Sn    0.00000   -0.05851   -0.26963
 45 O    -0.07177   -0.00296    0.02533
 46 O     0.07177   -0.00296    0.02533
 47 O     0.00000   -0.01554   -0.01669
 48 O     0.00000   -0.00171    1.33978
 49 Sn   -0.00000    0.00457   -2.18053
 50 Sn    0.00000   -0.01338    1.64758
 51 O    -2.41204    0.02554   -0.79410
 52 O     2.41204    0.02554   -0.79410
 53 O    -0.00000    0.01441   -0.16213
 54 O    -0.00000    0.01243    0.13614
 55 Sn    0.00000   -0.02217    0.99126
 56 Sn    0.00000   -0.10478    0.46211
 57 O    -0.96215   -0.03296   -0.07990
 58 O     0.96215   -0.03296   -0.07990
 59 O    -0.00000    0.01091   -0.58047
 60 O     0.00000   -0.00114   -0.00002
 61 Sn   -0.00000    0.00686   -0.00619
 62 Sn    0.00000   -0.01448   -0.01000
 63 O    -0.00179    0.00007    0.00461
 64 O     0.00179    0.00007    0.00461
 65 O    -0.00000    0.01111    0.04239
 66 O    -0.00000    0.01415   -0.00749
 67 Sn    0.00000   -0.01347    0.05481
 68 Sn    0.00000   -0.05491    0.01273
 69 O     0.04054    0.04737   -0.06764
 70 O    -0.04054    0.04737   -0.06764
 71 O     0.00000    0.00026   -0.03466
 72 N     0.00000   -0.27257    0.35859
 73 N     0.00000   -0.01129    0.03655
 74 O     0.00000   -0.11707    0.12276
 75 O    -0.00000    0.23139   -0.01923

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    2.628055   25.207674    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.198065   26.195072    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.829658   27.195311    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.034415   24.440723    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:28  -2.53   +inf  -457.915862    4      1      
iter:   2  14:44:18  -3.27  -3.19  -457.888578    4      1      
iter:   3  14:46:08  -3.72  -2.97  -457.894189    4      1      
iter:   4  14:47:59  -3.88  -3.55  -457.885777    3      1      
iter:   5  14:49:49  -3.95  -3.50  -457.885793    4      1      
iter:   6  14:51:40  -4.78  -3.90  -457.886010    3      1      
iter:   7  14:53:30  -5.09  -4.14  -457.885760    3      1      
iter:   8  14:55:19  -5.21  -4.21  -457.885826    3      1      
iter:   9  14:57:08  -5.44  -4.29  -457.885717    3      1      
iter:  10  14:58:57  -5.63  -4.53  -457.886428    3      1      
iter:  11  15:00:46  -6.40  -4.47  -457.886081    2      1      
iter:  12  15:02:35  -6.42  -4.62  -457.885993    3      1      
iter:  13  15:04:23  -7.03  -4.91  -457.886094    2      1      
iter:  14  15:06:12  -7.14  -4.95  -457.885949    2      1      
iter:  15  15:08:01  -7.42  -4.98  -457.886084    2      1      

Converged after 15 iterations.

Dipole moment: (-61.810695, -42.674117, -0.562095) |e|*Ang

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

Kinetic:       +817.836370
Potential:     -772.459008
External:        +0.000000
XC:            -522.870312
Entropy (-ST):   -0.551627
Local:          +19.882680
--------------------------
Free energy:   -458.161898
Extrapolated:  -457.886084

Fermi level: -6.98425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.10301    0.17029
  0   322     -7.05515    0.14893
  0   323     -7.00883    0.12469
  0   324     -6.84082    0.04276

  1   321     -7.11635    0.35082
  1   322     -7.05643    0.29911
  1   323     -7.00857    0.24911
  1   324     -6.50525    0.00366



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33906
  1 Sn   -0.00000    0.00139   -2.22529
  2 Sn   -0.00000    0.01378    1.64952
  3 O    -2.39015   -0.00031   -0.77496
  4 O     2.39015   -0.00031   -0.77496
  5 O     0.00000   -0.01522   -0.16641
  6 O     0.00000   -0.01485    0.13612
  7 Sn    0.00000   -0.00235    0.95617
  8 Sn   -0.00000    0.13714    0.50888
  9 O    -0.91735    0.01575   -0.03728
 10 O     0.91735    0.01575   -0.03728
 11 O    -0.00000    0.01812   -0.56772
 12 O    -0.00000    0.00362    0.01266
 13 Sn   -0.00000    0.00484   -0.00505
 14 Sn   -0.00000    0.00626    0.02236
 15 O     0.00510    0.00245   -0.00305
 16 O    -0.00510    0.00245   -0.00305
 17 O     0.00000   -0.00704    0.01783
 18 O     0.00000   -0.01473   -0.01171
 19 Sn   -0.00000    0.04069    0.08416
 20 Sn   -0.00000    0.13020   -0.33417
 21 O    -0.06498    0.06670    0.09439
 22 O     0.06498    0.06670    0.09439
 23 O    -0.00000    0.00522   -0.02501
 24 O    -0.00000    0.00004    1.29595
 25 Sn    0.00000   -0.00595   -2.17855
 26 Sn    0.00000   -0.00054    1.62468
 27 O    -2.41235   -0.02533   -0.79495
 28 O     2.41235   -0.02533   -0.79495
 29 O    -0.00000    0.00148   -0.23003
 30 O    -0.00000    0.00176    0.16275
 31 Sn   -0.00000    0.02287    0.98842
 32 Sn    0.00000   -0.02255    0.67049
 33 O    -0.95458    0.03086   -0.09291
 34 O     0.95458    0.03086   -0.09291
 35 O    -0.00000    0.00922   -0.56732
 36 O     0.00000   -0.00269   -0.01049
 37 Sn   -0.00000    0.00677   -0.00414
 38 Sn   -0.00000    0.01759   -0.00237
 39 O     0.01081   -0.00479    0.00108
 40 O    -0.01081   -0.00479    0.00108
 41 O     0.00000   -0.00432    0.02406
 42 O     0.00000   -0.00484   -0.00871
 43 Sn    0.00000   -0.00501    0.00729
 44 Sn    0.00000   -0.06450   -0.27702
 45 O    -0.07016    0.00019    0.02209
 46 O     0.07016    0.00019    0.02209
 47 O     0.00000   -0.01631   -0.01551
 48 O     0.00000   -0.00170    1.33996
 49 Sn   -0.00000    0.00457   -2.18023
 50 Sn    0.00000   -0.01339    1.64794
 51 O    -2.41215    0.02555   -0.79461
 52 O     2.41215    0.02555   -0.79461
 53 O    -0.00000    0.01440   -0.16274
 54 O    -0.00000    0.01243    0.13571
 55 Sn    0.00000   -0.02219    0.99139
 56 Sn    0.00000   -0.10479    0.46208
 57 O    -0.96225   -0.03294   -0.08007
 58 O     0.96225   -0.03294   -0.08007
 59 O    -0.00000    0.01091   -0.58064
 60 O     0.00000   -0.00114    0.00007
 61 Sn   -0.00000    0.00646   -0.00642
 62 Sn    0.00000   -0.01452   -0.01038
 63 O    -0.00186    0.00019    0.00467
 64 O     0.00186    0.00019    0.00467
 65 O    -0.00000    0.01099    0.04308
 66 O    -0.00000    0.01393   -0.00718
 67 Sn    0.00000   -0.01424    0.05464
 68 Sn    0.00000   -0.05441    0.01080
 69 O     0.04100    0.04755   -0.06820
 70 O    -0.04100    0.04755   -0.06820
 71 O     0.00000    0.00050   -0.03377
 72 N     0.00000   -0.38275    0.23382
 73 N    -0.00000    0.01781    0.02939
 74 O     0.00000   -0.09005    0.15397
 75 O    -0.00000    0.22847   -0.00481

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    2.637650   25.185886    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.192841   26.181278    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.811136   27.189455    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.037752   24.440380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:16:26  -2.53   +inf  -457.898293    4      1      
iter:   2  15:18:15  -3.30  -3.34  -457.876680    3      1      
iter:   3  15:20:05  -3.77  -3.21  -457.886359    4      1      
iter:   4  15:21:56  -3.71  -3.62  -457.876459    3      1      
iter:   5  15:23:44  -3.98  -3.54  -457.879126    4      1      
iter:   6  15:25:33  -4.85  -4.06  -457.878674    3      1      
iter:   7  15:27:23  -5.06  -4.16  -457.878517    3      1      
iter:   8  15:29:13  -5.24  -4.23  -457.878641    3      1      
iter:   9  15:31:05  -5.44  -4.37  -457.879310    3      1      
iter:  10  15:32:55  -5.82  -4.42  -457.878471    3      1      
iter:  11  15:34:44  -6.29  -4.62  -457.878881    3      1      
iter:  12  15:36:32  -6.55  -4.71  -457.878561    3      1      
iter:  13  15:38:19  -6.88  -4.79  -457.878822    2      1      
iter:  14  15:40:06  -7.20  -4.98  -457.878761    2      1      
iter:  15  15:41:55  -7.59  -5.12  -457.878776    2      1      

Converged after 15 iterations.

Dipole moment: (-61.810690, -42.678550, -0.555610) |e|*Ang

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

Kinetic:       +817.952832
Potential:     -772.533528
External:        +0.000000
XC:            -522.906754
Entropy (-ST):   -0.551270
Local:          +19.884309
--------------------------
Free energy:   -458.154411
Extrapolated:  -457.878776

Fermi level: -6.97881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.09781    0.17038
  0   322     -7.04870    0.14843
  0   323     -7.00434    0.12522
  0   324     -6.83562    0.04284

  1   321     -7.11111    0.35096
  1   322     -7.04996    0.29810
  1   323     -7.00408    0.25014
  1   324     -6.50010    0.00367



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33885
  1 Sn   -0.00000    0.00139   -2.22543
  2 Sn   -0.00000    0.01378    1.64969
  3 O    -2.38994   -0.00031   -0.77443
  4 O     2.38994   -0.00031   -0.77443
  5 O     0.00000   -0.01523   -0.16591
  6 O     0.00000   -0.01485    0.13644
  7 Sn    0.00000   -0.00234    0.95610
  8 Sn   -0.00000    0.13717    0.50897
  9 O    -0.91729    0.01573   -0.03718
 10 O     0.91729    0.01573   -0.03718
 11 O    -0.00000    0.01809   -0.56762
 12 O    -0.00000    0.00359    0.01259
 13 Sn   -0.00000    0.00525   -0.00509
 14 Sn   -0.00000    0.00642    0.02267
 15 O     0.00516    0.00230   -0.00307
 16 O    -0.00516    0.00230   -0.00307
 17 O     0.00000   -0.00739    0.01708
 18 O     0.00000   -0.01531   -0.01189
 19 Sn   -0.00000    0.04096    0.08308
 20 Sn   -0.00000    0.13420   -0.33259
 21 O    -0.06539    0.06647    0.09501
 22 O     0.06539    0.06647    0.09501
 23 O    -0.00000    0.00505   -0.02386
 24 O    -0.00000    0.00004    1.29573
 25 Sn    0.00000   -0.00594   -2.17869
 26 Sn    0.00000   -0.00054    1.62486
 27 O    -2.41214   -0.02533   -0.79442
 28 O     2.41214   -0.02533   -0.79442
 29 O    -0.00000    0.00148   -0.22953
 30 O    -0.00000    0.00176    0.16308
 31 Sn   -0.00000    0.02287    0.98837
 32 Sn    0.00000   -0.02258    0.67062
 33 O    -0.95450    0.03086   -0.09283
 34 O     0.95450    0.03086   -0.09283
 35 O    -0.00000    0.00925   -0.56724
 36 O     0.00000   -0.00267   -0.01057
 37 Sn   -0.00000    0.00677   -0.00361
 38 Sn   -0.00000    0.01740   -0.00232
 39 O     0.01082   -0.00477    0.00095
 40 O    -0.01082   -0.00477    0.00095
 41 O     0.00000   -0.00363    0.02340
 42 O     0.00000   -0.00392   -0.00933
 43 Sn    0.00000   -0.00479    0.00447
 44 Sn    0.00000   -0.06891   -0.28374
 45 O    -0.06787    0.00368    0.01682
 46 O     0.06787    0.00368    0.01682
 47 O     0.00000   -0.01650   -0.01582
 48 O     0.00000   -0.00171    1.33975
 49 Sn   -0.00000    0.00457   -2.18038
 50 Sn    0.00000   -0.01339    1.64812
 51 O    -2.41195    0.02555   -0.79408
 52 O     2.41195    0.02555   -0.79408
 53 O    -0.00000    0.01440   -0.16223
 54 O    -0.00000    0.01242    0.13604
 55 Sn    0.00000   -0.02220    0.99130
 56 Sn    0.00000   -0.10478    0.46210
 57 O    -0.96218   -0.03292   -0.07997
 58 O     0.96218   -0.03292   -0.07997
 59 O    -0.00000    0.01091   -0.58052
 60 O     0.00000   -0.00114    0.00023
 61 Sn   -0.00000    0.00606   -0.00658
 62 Sn    0.00000   -0.01449   -0.01076
 63 O    -0.00183    0.00032    0.00466
 64 O     0.00183    0.00032    0.00466
 65 O    -0.00000    0.01088    0.04343
 66 O    -0.00000    0.01368   -0.00743
 67 Sn    0.00000   -0.01460    0.05463
 68 Sn    0.00000   -0.05397    0.00925
 69 O     0.04132    0.04832   -0.06946
 70 O    -0.04132    0.04832   -0.06946
 71 O    -0.00000    0.00074   -0.03367
 72 N     0.00000   -0.41884    0.21875
 73 N     0.00000   -0.02571    0.05981
 74 O     0.00000   -0.08452    0.19792
 75 O    -0.00000    0.22930   -0.00003

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    2.648766   25.164433    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.187046   26.168222    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.789715   27.186604    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.040412   24.440968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:50:51  -2.51   +inf  -457.888107    4      1      
iter:   2  15:52:40  -3.27  -3.40  -457.869827    3      1      
iter:   3  15:54:29  -3.74  -3.29  -457.879695    4      1      
iter:   4  15:56:17  -3.78  -3.65  -457.870192    3      1      
iter:   5  15:58:04  -3.98  -3.56  -457.872980    4      1      
iter:   6  15:59:52  -4.85  -4.11  -457.872441    3      1      
iter:   7  16:01:40  -5.02  -4.18  -457.872368    3      1      
iter:   8  16:03:27  -5.20  -4.27  -457.872627    3      1      
iter:   9  16:05:14  -5.50  -4.45  -457.872940    3      1      
iter:  10  16:07:01  -5.84  -4.47  -457.872471    3      1      
iter:  11  16:08:49  -6.37  -4.76  -457.872679    3      1      
iter:  12  16:10:37  -6.71  -4.75  -457.872627    2      1      
iter:  13  16:12:25  -6.82  -4.89  -457.872496    2      1      
iter:  14  16:14:12  -7.53  -5.01  -457.872597    2      1      

Converged after 14 iterations.

Dipole moment: (-61.810761, -42.683739, -0.549716) |e|*Ang

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

Kinetic:       +818.005800
Potential:     -772.560756
External:        +0.000000
XC:            -522.925833
Entropy (-ST):   -0.550638
Local:          +19.883510
--------------------------
Free energy:   -458.147916
Extrapolated:  -457.872597

Fermi level: -6.97398

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.09340    0.17055
  0   322     -7.04239    0.14770
  0   323     -7.00066    0.12585
  0   324     -6.83087    0.04287

  1   321     -7.10674    0.35131
  1   322     -7.04361    0.29660
  1   323     -7.00039    0.25140
  1   324     -6.49536    0.00368



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33855
  1 Sn   -0.00000    0.00139   -2.22550
  2 Sn   -0.00000    0.01378    1.64956
  3 O    -2.38994   -0.00031   -0.77429
  4 O     2.38994   -0.00031   -0.77429
  5 O     0.00000   -0.01523   -0.16562
  6 O     0.00000   -0.01485    0.13661
  7 Sn    0.00000   -0.00233    0.95609
  8 Sn   -0.00000    0.13719    0.50900
  9 O    -0.91727    0.01571   -0.03709
 10 O     0.91727    0.01571   -0.03709
 11 O    -0.00000    0.01806   -0.56756
 12 O    -0.00000    0.00354    0.01261
 13 Sn   -0.00000    0.00566   -0.00535
 14 Sn   -0.00000    0.00662    0.02297
 15 O     0.00523    0.00215   -0.00302
 16 O    -0.00523    0.00215   -0.00302
 17 O     0.00000   -0.00775    0.01690
 18 O     0.00000   -0.01582   -0.01153
 19 Sn   -0.00000    0.04141    0.08270
 20 Sn   -0.00000    0.13645   -0.33512
 21 O    -0.06617    0.06644    0.09635
 22 O     0.06617    0.06644    0.09635
 23 O    -0.00000    0.00492   -0.02235
 24 O    -0.00000    0.00004    1.29543
 25 Sn    0.00000   -0.00594   -2.17877
 26 Sn    0.00000   -0.00055    1.62473
 27 O    -2.41214   -0.02533   -0.79429
 28 O     2.41214   -0.02533   -0.79429
 29 O    -0.00000    0.00149   -0.22924
 30 O    -0.00000    0.00177    0.16325
 31 Sn   -0.00000    0.02287    0.98838
 32 Sn    0.00000   -0.02261    0.67068
 33 O    -0.95446    0.03085   -0.09275
 34 O     0.95446    0.03085   -0.09275
 35 O    -0.00000    0.00928   -0.56717
 36 O     0.00000   -0.00265   -0.01060
 37 Sn   -0.00000    0.00684   -0.00332
 38 Sn   -0.00000    0.01721   -0.00228
 39 O     0.01086   -0.00478    0.00089
 40 O    -0.01086   -0.00478    0.00089
 41 O     0.00000   -0.00302    0.02304
 42 O     0.00000   -0.00316   -0.00949
 43 Sn    0.00000   -0.00448    0.00150
 44 Sn    0.00000   -0.07065   -0.27925
 45 O    -0.06568    0.00758    0.01219
 46 O     0.06568    0.00758    0.01219
 47 O     0.00000   -0.01691   -0.01602
 48 O     0.00000   -0.00171    1.33944
 49 Sn   -0.00000    0.00456   -2.18045
 50 Sn    0.00000   -0.01338    1.64798
 51 O    -2.41195    0.02555   -0.79394
 52 O     2.41195    0.02555   -0.79394
 53 O    -0.00000    0.01440   -0.16194
 54 O    -0.00000    0.01242    0.13622
 55 Sn    0.00000   -0.02221    0.99127
 56 Sn    0.00000   -0.10478    0.46205
 57 O    -0.96216   -0.03289   -0.07989
 58 O     0.96216   -0.03289   -0.07989
 59 O    -0.00000    0.01091   -0.58045
 60 O     0.00000   -0.00113    0.00048
 61 Sn   -0.00000    0.00557   -0.00689
 62 Sn    0.00000   -0.01450   -0.01111
 63 O    -0.00178    0.00048    0.00471
 64 O     0.00178    0.00048    0.00471
 65 O    -0.00000    0.01081    0.04422
 66 O    -0.00000    0.01343   -0.00712
 67 Sn    0.00000   -0.01515    0.05514
 68 Sn    0.00000   -0.05354    0.00830
 69 O     0.04023    0.04764   -0.06876
 70 O    -0.04023    0.04764   -0.06876
 71 O    -0.00000    0.00117   -0.03357
 72 N     0.00000   -0.52057    0.10653
 73 N    -0.00000    0.06043    0.16951
 74 O     0.00000   -0.13953    0.12391
 75 O    -0.00000    0.23266   -0.00489

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    2.660687   25.142869    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.181047   26.155119    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.766629   27.185663    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.042331   24.441859    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.48   +inf  -457.871135    4      1      
iter:   2  16:28:25  -3.26  -3.57  -457.869068    3      1      
iter:   3  16:30:17  -3.68  -3.68  -457.865654    3      1      
iter:   4  16:32:09  -3.79  -3.68  -457.871191    4      1      
iter:   5  16:34:02  -4.16  -3.66  -457.864804    3      1      
iter:   6  16:35:55  -4.86  -4.13  -457.865016    3      1      
iter:   7  16:37:46  -4.92  -4.21  -457.865051    3      1      
iter:   8  16:39:38  -5.29  -4.39  -457.864901    2      1      
iter:   9  16:41:31  -5.51  -4.42  -457.865085    3      1      
iter:  10  16:43:22  -6.05  -4.57  -457.864704    3      1      
iter:  11  16:45:15  -6.37  -4.62  -457.865374    3      1      
iter:  12  16:47:07  -6.41  -4.65  -457.865049    3      1      
iter:  13  16:48:59  -6.98  -4.93  -457.865019    2      1      
iter:  14  16:50:52  -7.02  -4.96  -457.865096    2      1      
iter:  15  16:52:44  -7.51  -5.21  -457.865071    2      1      

Converged after 15 iterations.

Dipole moment: (-61.810823, -42.689235, -0.545387) |e|*Ang

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

Kinetic:       +817.935017
Potential:     -772.490148
External:        +0.000000
XC:            -522.916844
Entropy (-ST):   -0.549978
Local:          +19.881892
--------------------------
Free energy:   -458.140060
Extrapolated:  -457.865071

Fermi level: -6.97046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.09034    0.17073
  0   322     -7.03742    0.14698
  0   323     -6.99829    0.12647
  0   324     -6.82729    0.04285

  1   321     -7.10369    0.35165
  1   322     -7.03858    0.29511
  1   323     -6.99800    0.25262
  1   324     -6.49177    0.00368



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33886
  1 Sn   -0.00000    0.00139   -2.22552
  2 Sn   -0.00000    0.01378    1.64983
  3 O    -2.39001   -0.00031   -0.77452
  4 O     2.39001   -0.00031   -0.77452
  5 O     0.00000   -0.01523   -0.16582
  6 O     0.00000   -0.01486    0.13659
  7 Sn    0.00000   -0.00231    0.95590
  8 Sn   -0.00000    0.13721    0.50874
  9 O    -0.91731    0.01570   -0.03711
 10 O     0.91731    0.01570   -0.03711
 11 O    -0.00000    0.01804   -0.56748
 12 O    -0.00000    0.00352    0.01280
 13 Sn   -0.00000    0.00600   -0.00602
 14 Sn   -0.00000    0.00673    0.02291
 15 O     0.00529    0.00208   -0.00305
 16 O    -0.00529    0.00208   -0.00305
 17 O     0.00000   -0.00808    0.01687
 18 O     0.00000   -0.01630   -0.01178
 19 Sn   -0.00000    0.04142    0.08050
 20 Sn   -0.00000    0.14055   -0.33866
 21 O    -0.06676    0.06651    0.09669
 22 O     0.06676    0.06651    0.09669
 23 O    -0.00000    0.00523   -0.02134
 24 O    -0.00000    0.00004    1.29574
 25 Sn    0.00000   -0.00594   -2.17879
 26 Sn    0.00000   -0.00054    1.62500
 27 O    -2.41221   -0.02533   -0.79452
 28 O     2.41221   -0.02533   -0.79452
 29 O    -0.00000    0.00149   -0.22945
 30 O    -0.00000    0.00177    0.16322
 31 Sn   -0.00000    0.02287    0.98817
 32 Sn    0.00000   -0.02262    0.67044
 33 O    -0.95448    0.03084   -0.09279
 34 O     0.95448    0.03084   -0.09279
 35 O    -0.00000    0.00929   -0.56709
 36 O     0.00000   -0.00265   -0.01047
 37 Sn   -0.00000    0.00699   -0.00365
 38 Sn   -0.00000    0.01714   -0.00247
 39 O     0.01083   -0.00480    0.00073
 40 O    -0.01083   -0.00480    0.00073
 41 O     0.00000   -0.00243    0.02269
 42 O     0.00000   -0.00242   -0.00997
 43 Sn    0.00000   -0.00411   -0.00135
 44 Sn    0.00000   -0.07353   -0.27222
 45 O    -0.06405    0.01120    0.00729
 46 O     0.06405    0.01120    0.00729
 47 O     0.00000   -0.01732   -0.01655
 48 O     0.00000   -0.00171    1.33976
 49 Sn   -0.00000    0.00456   -2.18047
 50 Sn    0.00000   -0.01338    1.64824
 51 O    -2.41202    0.02555   -0.79417
 52 O     2.41202    0.02555   -0.79417
 53 O    -0.00000    0.01440   -0.16213
 54 O    -0.00000    0.01242    0.13619
 55 Sn    0.00000   -0.02223    0.99110
 56 Sn    0.00000   -0.10479    0.46168
 57 O    -0.96220   -0.03288   -0.07991
 58 O     0.96220   -0.03288   -0.07991
 59 O    -0.00000    0.01091   -0.58036
 60 O     0.00000   -0.00111    0.00079
 61 Sn   -0.00000    0.00504   -0.00743
 62 Sn    0.00000   -0.01455   -0.01167
 63 O    -0.00173    0.00058    0.00472
 64 O     0.00173    0.00058    0.00472
 65 O    -0.00000    0.01079    0.04512
 66 O    -0.00000    0.01327   -0.00711
 67 Sn    0.00000   -0.01553    0.05433
 68 Sn    0.00000   -0.05324    0.00422
 69 O     0.03906    0.04655   -0.06887
 70 O    -0.03906    0.04655   -0.06887
 71 O    -0.00000    0.00130   -0.03414
 72 N     0.00000   -0.55185    0.09323
 73 N    -0.00000    0.17512    0.39445
 74 O     0.00000   -0.19661   -0.02119
 75 O    -0.00000    0.23909   -0.01320

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    2.675650   25.123466    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.176185   26.146323    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.737485   27.188465    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.042570   24.442306    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.42   +inf  -457.881239    4      1      
iter:   2  17:04:12  -3.19  -3.29  -457.855998    4      1      
iter:   3  17:06:11  -3.64  -3.13  -457.867381    4      1      
iter:   4  17:08:10  -3.70  -3.57  -457.856810    3      1      
iter:   5  17:10:09  -3.93  -3.51  -457.858711    4      1      
iter:   6  17:12:09  -4.81  -4.02  -457.858279    2      1      
iter:   7  17:14:09  -4.96  -4.12  -457.858030    3      1      
iter:   8  17:16:08  -5.14  -4.23  -457.858004    3      1      
iter:   9  17:18:06  -5.38  -4.33  -457.858622    3      1      
iter:  10  17:20:05  -5.68  -4.41  -457.857390    3      1      
iter:  11  17:22:05  -6.17  -4.44  -457.858333    3      1      
iter:  12  17:24:04  -6.63  -4.63  -457.858034    3      1      
iter:  13  17:26:04  -6.84  -4.85  -457.858107    2      1      
iter:  14  17:28:02  -7.06  -4.98  -457.858068    2      1      
iter:  15  17:30:01  -7.51  -5.02  -457.858119    2      1      

Converged after 15 iterations.

Dipole moment: (-61.810935, -42.695089, -0.530343) |e|*Ang

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

Kinetic:       +818.045280
Potential:     -772.558615
External:        +0.000000
XC:            -522.954639
Entropy (-ST):   -0.548868
Local:          +19.884289
--------------------------
Free energy:   -458.132553
Extrapolated:  -457.858119

Fermi level: -6.95775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.07815    0.17094
  0   322     -7.02206    0.14566
  0   323     -6.98763    0.12759
  0   324     -6.81501    0.04300

  1   321     -7.09157    0.35208
  1   322     -7.02313    0.29238
  1   323     -6.98731    0.25483
  1   324     -6.47952    0.00369



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33844
  1 Sn   -0.00000    0.00140   -2.22552
  2 Sn   -0.00000    0.01378    1.64999
  3 O    -2.38994   -0.00031   -0.77435
  4 O     2.38994   -0.00031   -0.77435
  5 O     0.00000   -0.01524   -0.16559
  6 O     0.00000   -0.01487    0.13667
  7 Sn    0.00000   -0.00230    0.95597
  8 Sn   -0.00000    0.13725    0.50880
  9 O    -0.91733    0.01566   -0.03705
 10 O     0.91733    0.01566   -0.03705
 11 O    -0.00000    0.01799   -0.56748
 12 O    -0.00000    0.00346    0.01278
 13 Sn   -0.00000    0.00652   -0.00637
 14 Sn   -0.00000    0.00700    0.02342
 15 O     0.00540    0.00188   -0.00290
 16 O    -0.00540    0.00188   -0.00290
 17 O     0.00000   -0.00866    0.01695
 18 O     0.00000   -0.01713   -0.01118
 19 Sn   -0.00000    0.04215    0.08023
 20 Sn   -0.00000    0.14477   -0.34403
 21 O    -0.06780    0.06658    0.09894
 22 O     0.06780    0.06658    0.09894
 23 O    -0.00000    0.00480   -0.01854
 24 O    -0.00000    0.00004    1.29533
 25 Sn    0.00000   -0.00594   -2.17877
 26 Sn    0.00000   -0.00055    1.62515
 27 O    -2.41214   -0.02533   -0.79434
 28 O     2.41214   -0.02533   -0.79434
 29 O    -0.00000    0.00150   -0.22921
 30 O    -0.00000    0.00178    0.16331
 31 Sn   -0.00000    0.02287    0.98830
 32 Sn    0.00000   -0.02266    0.67052
 33 O    -0.95447    0.03084   -0.09275
 34 O     0.95447    0.03084   -0.09275
 35 O    -0.00000    0.00934   -0.56709
 36 O     0.00000   -0.00261   -0.01058
 37 Sn   -0.00000    0.00707   -0.00312
 38 Sn   -0.00000    0.01685   -0.00217
 39 O     0.01090   -0.00481    0.00075
 40 O    -0.01090   -0.00481    0.00075
 41 O     0.00000   -0.00172    0.02237
 42 O     0.00000   -0.00131   -0.00999
 43 Sn    0.00000   -0.00393   -0.00370
 44 Sn    0.00000   -0.07778   -0.27584
 45 O    -0.06137    0.01436    0.00129
 46 O     0.06137    0.01436    0.00129
 47 O     0.00000   -0.01747   -0.01599
 48 O     0.00000   -0.00171    1.33934
 49 Sn   -0.00000    0.00456   -2.18046
 50 Sn    0.00000   -0.01338    1.64840
 51 O    -2.41195    0.02555   -0.79399
 52 O     2.41195    0.02555   -0.79399
 53 O    -0.00000    0.01440   -0.16191
 54 O    -0.00000    0.01243    0.13629
 55 Sn    0.00000   -0.02224    0.99117
 56 Sn    0.00000   -0.10479    0.46165
 57 O    -0.96222   -0.03283   -0.07985
 58 O     0.96222   -0.03283   -0.07985
 59 O    -0.00000    0.01092   -0.58033
 60 O     0.00000   -0.00111    0.00114
 61 Sn   -0.00000    0.00445   -0.00785
 62 Sn    0.00000   -0.01454   -0.01198
 63 O    -0.00164    0.00080    0.00487
 64 O     0.00164    0.00080    0.00487
 65 O    -0.00000    0.01072    0.04653
 66 O    -0.00000    0.01289   -0.00659
 67 Sn    0.00000   -0.01645    0.05493
 68 Sn    0.00000   -0.05275    0.00143
 69 O     0.03606    0.04438   -0.06596
 70 O    -0.03606    0.04438   -0.06596
 71 O    -0.00000    0.00169   -0.03280
 72 N     0.00000   -0.40779    0.14936
 73 N    -0.00000    0.02172    0.28410
 74 O     0.00000   -0.09912    0.05756
 75 O    -0.00000    0.25120   -0.00813

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    2.689845   25.108250    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.171464   26.142166    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.709055   27.195212    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.041916   24.440884    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:38:17  -2.49   +inf  -457.865220    3      1      
iter:   2  17:40:15  -3.28  -3.44  -457.848776    3      1      
iter:   3  17:42:15  -3.74  -3.35  -457.859294    4      1      
iter:   4  17:44:13  -3.90  -3.65  -457.850972    3      1      
iter:   5  17:46:11  -4.04  -3.62  -457.853265    4      1      
iter:   6  17:48:09  -4.80  -4.05  -457.852718    3      1      
iter:   7  17:50:07  -4.87  -4.16  -457.852442    3      1      
iter:   8  17:52:06  -5.14  -4.41  -457.852543    3      1      
iter:   9  17:54:05  -5.61  -4.51  -457.852357    3      1      
iter:  10  17:56:04  -5.98  -4.61  -457.852606    2      1      
iter:  11  17:58:03  -6.36  -4.73  -457.852504    2      1      
iter:  12  18:00:02  -6.82  -4.93  -457.852471    2      1      
iter:  13  18:02:00  -7.11  -4.98  -457.852704    2      1      
iter:  14  18:04:00  -7.31  -4.92  -457.852481    2      1      
iter:  15  18:06:00  -7.81  -5.12  -457.852507    2      1      

Converged after 15 iterations.

Dipole moment: (-61.810956, -42.700932, -0.513390) |e|*Ang

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

Kinetic:       +818.050119
Potential:     -772.550399
External:        +0.000000
XC:            -522.961101
Entropy (-ST):   -0.547793
Local:          +19.882771
--------------------------
Free energy:   -458.126404
Extrapolated:  -457.852507

Fermi level: -6.94385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.06483    0.17117
  0   322     -7.00580    0.14447
  0   323     -6.97557    0.12859
  0   324     -6.80113    0.04301

  1   321     -7.07834    0.35258
  1   322     -7.00678    0.28992
  1   323     -6.97522    0.25680
  1   324     -6.46561    0.00369



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33845
  1 Sn   -0.00000    0.00140   -2.22547
  2 Sn   -0.00000    0.01378    1.65006
  3 O    -2.39015   -0.00031   -0.77481
  4 O     2.39015   -0.00031   -0.77481
  5 O     0.00000   -0.01524   -0.16591
  6 O     0.00000   -0.01487    0.13653
  7 Sn    0.00000   -0.00228    0.95591
  8 Sn   -0.00000    0.13728    0.50868
  9 O    -0.91739    0.01565   -0.03705
 10 O     0.91739    0.01565   -0.03705
 11 O    -0.00000    0.01796   -0.56743
 12 O    -0.00000    0.00340    0.01296
 13 Sn   -0.00000    0.00711   -0.00700
 14 Sn   -0.00000    0.00720    0.02363
 15 O     0.00543    0.00172   -0.00282
 16 O    -0.00543    0.00172   -0.00282
 17 O     0.00000   -0.00929    0.01722
 18 O     0.00000   -0.01793   -0.01110
 19 Sn   -0.00000    0.04203    0.07823
 20 Sn   -0.00000    0.14884   -0.35373
 21 O    -0.06861    0.06625    0.10012
 22 O     0.06861    0.06625    0.10012
 23 O    -0.00000    0.00398   -0.01721
 24 O    -0.00000    0.00004    1.29533
 25 Sn    0.00000   -0.00594   -2.17872
 26 Sn    0.00000   -0.00055    1.62522
 27 O    -2.41236   -0.02533   -0.79480
 28 O     2.41236   -0.02533   -0.79480
 29 O    -0.00000    0.00150   -0.22954
 30 O    -0.00000    0.00179    0.16317
 31 Sn   -0.00000    0.02287    0.98823
 32 Sn    0.00000   -0.02268    0.67040
 33 O    -0.95451    0.03083   -0.09277
 34 O     0.95451    0.03083   -0.09277
 35 O    -0.00000    0.00937   -0.56703
 36 O     0.00000   -0.00257   -0.01044
 37 Sn   -0.00000    0.00711   -0.00325
 38 Sn   -0.00000    0.01670   -0.00209
 39 O     0.01088   -0.00485    0.00064
 40 O    -0.01088   -0.00485    0.00064
 41 O     0.00000   -0.00114    0.02241
 42 O     0.00000   -0.00056   -0.01002
 43 Sn    0.00000   -0.00328   -0.00740
 44 Sn    0.00000   -0.08488   -0.30907
 45 O    -0.05812    0.01455   -0.00495
 46 O     0.05812    0.01455   -0.00495
 47 O     0.00000   -0.01696   -0.01655
 48 O     0.00000   -0.00170    1.33935
 49 Sn   -0.00000    0.00455   -2.18042
 50 Sn    0.00000   -0.01338    1.64846
 51 O    -2.41216    0.02555   -0.79445
 52 O     2.41216    0.02555   -0.79445
 53 O    -0.00000    0.01440   -0.16222
 54 O    -0.00000    0.01243    0.13615
 55 Sn    0.00000   -0.02226    0.99112
 56 Sn    0.00000   -0.10479    0.46135
 57 O    -0.96227   -0.03282   -0.07985
 58 O     0.96227   -0.03282   -0.07985
 59 O    -0.00000    0.01092   -0.58027
 60 O     0.00000   -0.00108    0.00152
 61 Sn   -0.00000    0.00381   -0.00824
 62 Sn    0.00000   -0.01460   -0.01248
 63 O    -0.00159    0.00099    0.00499
 64 O     0.00159    0.00099    0.00499
 65 O    -0.00000    0.01071    0.04784
 66 O    -0.00000    0.01279   -0.00590
 67 Sn    0.00000   -0.01716    0.05430
 68 Sn    0.00000   -0.05288   -0.00290
 69 O     0.03416    0.04420   -0.06449
 70 O    -0.03416    0.04420   -0.06449
 71 O    -0.00000    0.00197   -0.03312
 72 N     0.00000   -0.33210    0.37286
 73 N     0.00000   -0.15011    0.02201
 74 O     0.00000   -0.03383    0.14026
 75 O    -0.00000    0.26282    0.02359

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    2.704942   25.091790    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.165523   26.136094    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.680345   27.200725    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.042134   24.440083    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.46   +inf  -457.852019    3      1      
iter:   2  18:17:25  -3.25  -3.58  -457.843243    2      1      
iter:   3  18:19:25  -3.71  -3.57  -457.850441    3      1      
iter:   4  18:21:25  -3.84  -3.70  -457.842757    2      1      
iter:   5  18:23:24  -4.09  -3.68  -457.845701    3      1      
iter:   6  18:25:23  -4.77  -4.05  -457.845032    3      1      
iter:   7  18:27:23  -4.86  -4.20  -457.844840    2      1      
iter:   8  18:29:23  -5.24  -4.46  -457.844888    3      1      
iter:   9  18:31:22  -5.54  -4.53  -457.844720    3      1      
iter:  10  18:33:21  -6.10  -4.63  -457.844862    2      1      
iter:  11  18:35:22  -6.34  -4.72  -457.845070    2      1      
iter:  12  18:37:22  -6.69  -4.78  -457.844590    2      1      
iter:  13  18:39:21  -7.08  -4.78  -457.844784    2      1      
iter:  14  18:41:20  -7.12  -4.96  -457.844895    2      1      
iter:  15  18:43:20  -7.64  -5.14  -457.844899    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811033, -42.706619, -0.501711) |e|*Ang

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

Kinetic:       +818.012239
Potential:     -772.507910
External:        +0.000000
XC:            -522.957698
Entropy (-ST):   -0.546632
Local:          +19.881785
--------------------------
Free energy:   -458.118215
Extrapolated:  -457.844899

Fermi level: -6.93388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05537    0.17137
  0   322     -6.99351    0.14329
  0   323     -6.96740    0.12956
  0   324     -6.79157    0.04315

  1   321     -7.06891    0.35297
  1   322     -6.99439    0.28747
  1   323     -6.96701    0.25870
  1   324     -6.45605    0.00371



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33870
  1 Sn   -0.00000    0.00140   -2.22545
  2 Sn   -0.00000    0.01378    1.65043
  3 O    -2.39012   -0.00031   -0.77479
  4 O     2.39012   -0.00031   -0.77479
  5 O     0.00000   -0.01525   -0.16598
  6 O     0.00000   -0.01488    0.13652
  7 Sn    0.00000   -0.00226    0.95585
  8 Sn   -0.00000    0.13730    0.50854
  9 O    -0.91742    0.01563   -0.03706
 10 O     0.91742    0.01563   -0.03706
 11 O    -0.00000    0.01792   -0.56744
 12 O    -0.00000    0.00335    0.01300
 13 Sn   -0.00000    0.00758   -0.00747
 14 Sn   -0.00000    0.00740    0.02388
 15 O     0.00556    0.00153   -0.00277
 16 O    -0.00556    0.00153   -0.00277
 17 O     0.00000   -0.00989    0.01734
 18 O     0.00000   -0.01871   -0.01095
 19 Sn   -0.00000    0.04238    0.07728
 20 Sn   -0.00000    0.15261   -0.36155
 21 O    -0.06940    0.06623    0.10177
 22 O     0.06940    0.06623    0.10177
 23 O    -0.00000    0.00368   -0.01504
 24 O    -0.00000    0.00004    1.29558
 25 Sn    0.00000   -0.00594   -2.17870
 26 Sn    0.00000   -0.00055    1.62559
 27 O    -2.41233   -0.02533   -0.79479
 28 O     2.41233   -0.02533   -0.79479
 29 O    -0.00000    0.00151   -0.22960
 30 O    -0.00000    0.00179    0.16315
 31 Sn   -0.00000    0.02287    0.98818
 32 Sn    0.00000   -0.02271    0.67028
 33 O    -0.95452    0.03083   -0.09281
 34 O     0.95452    0.03083   -0.09281
 35 O    -0.00000    0.00941   -0.56705
 36 O     0.00000   -0.00254   -0.01046
 37 Sn   -0.00000    0.00721   -0.00312
 38 Sn   -0.00000    0.01650   -0.00205
 39 O     0.01095   -0.00486    0.00051
 40 O    -0.01095   -0.00486    0.00051
 41 O     0.00000   -0.00055    0.02216
 42 O    -0.00000    0.00032   -0.01025
 43 Sn    0.00000   -0.00296   -0.00991
 44 Sn    0.00000   -0.09068   -0.32835
 45 O    -0.05519    0.01571   -0.01041
 46 O     0.05519    0.01571   -0.01041
 47 O     0.00000   -0.01707   -0.01661
 48 O     0.00000   -0.00170    1.33960
 49 Sn   -0.00000    0.00455   -2.18039
 50 Sn    0.00000   -0.01338    1.64883
 51 O    -2.41213    0.02555   -0.79444
 52 O     2.41213    0.02555   -0.79444
 53 O    -0.00000    0.01440   -0.16228
 54 O    -0.00000    0.01243    0.13614
 55 Sn    0.00000   -0.02228    0.99107
 56 Sn    0.00000   -0.10479    0.46110
 57 O    -0.96230   -0.03279   -0.07986
 58 O     0.96230   -0.03279   -0.07986
 59 O    -0.00000    0.01092   -0.58025
 60 O     0.00000   -0.00107    0.00182
 61 Sn   -0.00000    0.00322   -0.00864
 62 Sn    0.00000   -0.01462   -0.01299
 63 O    -0.00148    0.00119    0.00505
 64 O     0.00148    0.00119    0.00505
 65 O    -0.00000    0.01071    0.04900
 66 O    -0.00000    0.01257   -0.00552
 67 Sn    0.00000   -0.01783    0.05441
 68 Sn    0.00000   -0.05292   -0.00635
 69 O     0.03243    0.04370   -0.06289
 70 O    -0.03243    0.04370   -0.06289
 71 O    -0.00000    0.00232   -0.03268
 72 N     0.00000   -0.31690    0.43798
 73 N     0.00000   -0.15529   -0.01365
 74 O     0.00000   -0.01508    0.09387
 75 O    -0.00000    0.26736    0.04008

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    2.719808   25.078396    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.160218   26.131351    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.652563   27.205524    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.042855   24.439263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:49:05  -2.51   +inf  -457.855299    4      1      
iter:   2  18:51:05  -3.29  -3.37  -457.833142    4      1      
iter:   3  18:53:05  -3.73  -3.19  -457.844708    4      1      
iter:   4  18:55:04  -3.94  -3.66  -457.838130    3      1      
iter:   5  18:57:03  -4.11  -3.66  -457.839147    4      1      
iter:   6  18:59:02  -4.88  -4.09  -457.839027    3      1      
iter:   7  19:01:00  -5.01  -4.17  -457.838587    3      1      
iter:   8  19:02:59  -5.22  -4.31  -457.838545    3      1      
iter:   9  19:04:58  -5.49  -4.40  -457.838901    3      1      
iter:  10  19:06:58  -5.89  -4.57  -457.838271    3      1      
iter:  11  19:08:56  -6.29  -4.62  -457.838920    3      1      
iter:  12  19:10:55  -6.64  -4.70  -457.838686    3      1      
iter:  13  19:12:54  -7.05  -4.95  -457.838768    2      1      
iter:  14  19:14:54  -7.27  -5.05  -457.838696    2      1      
iter:  15  19:16:53  -7.29  -5.07  -457.838740    2      1      
iter:  16  19:18:52  -7.60  -5.22  -457.838785    2      1      

Converged after 16 iterations.

Dipole moment: (-61.811117, -42.711491, -0.490201) |e|*Ang

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

Kinetic:       +818.190667
Potential:     -772.633950
External:        +0.000000
XC:            -523.004306
Entropy (-ST):   -0.545550
Local:          +19.881579
--------------------------
Free energy:   -458.111560
Extrapolated:  -457.838785

Fermi level: -6.92432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04635    0.17158
  0   322     -6.98168    0.14213
  0   323     -6.95981    0.13062
  0   324     -6.78214    0.04319

  1   321     -7.06001    0.35344
  1   322     -6.98244    0.28504
  1   323     -6.95939    0.26079
  1   324     -6.44665    0.00371



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33830
  1 Sn   -0.00000    0.00140   -2.22531
  2 Sn   -0.00000    0.01378    1.65053
  3 O    -2.39005   -0.00031   -0.77481
  4 O     2.39005   -0.00031   -0.77481
  5 O     0.00000   -0.01526   -0.16605
  6 O     0.00000   -0.01489    0.13639
  7 Sn    0.00000   -0.00225    0.95594
  8 Sn   -0.00000    0.13735    0.50864
  9 O    -0.91747    0.01560   -0.03708
 10 O     0.91747    0.01560   -0.03708
 11 O    -0.00000    0.01788   -0.56754
 12 O    -0.00000    0.00329    0.01299
 13 Sn   -0.00000    0.00803   -0.00794
 14 Sn   -0.00000    0.00769    0.02443
 15 O     0.00557    0.00137   -0.00266
 16 O    -0.00557    0.00137   -0.00266
 17 O     0.00000   -0.01042    0.01769
 18 O     0.00000   -0.01954   -0.01024
 19 Sn   -0.00000    0.04298    0.07542
 20 Sn   -0.00000    0.15762   -0.36950
 21 O    -0.07008    0.06623    0.10277
 22 O     0.07008    0.06623    0.10277
 23 O    -0.00000    0.00337   -0.01405
 24 O    -0.00000    0.00004    1.29518
 25 Sn    0.00000   -0.00594   -2.17855
 26 Sn    0.00000   -0.00055    1.62569
 27 O    -2.41225   -0.02533   -0.79481
 28 O     2.41225   -0.02533   -0.79481
 29 O    -0.00000    0.00151   -0.22967
 30 O    -0.00000    0.00180    0.16303
 31 Sn   -0.00000    0.02288    0.98835
 32 Sn    0.00000   -0.02275    0.67039
 33 O    -0.95455    0.03082   -0.09285
 34 O     0.95455    0.03082   -0.09285
 35 O    -0.00000    0.00945   -0.56715
 36 O     0.00000   -0.00249   -0.01053
 37 Sn   -0.00000    0.00734   -0.00284
 38 Sn   -0.00000    0.01621   -0.00168
 39 O     0.01094   -0.00488    0.00056
 40 O    -0.01094   -0.00488    0.00056
 41 O     0.00000   -0.00001    0.02183
 42 O    -0.00000    0.00119   -0.01015
 43 Sn    0.00000   -0.00271   -0.01217
 44 Sn    0.00000   -0.09771   -0.34340
 45 O    -0.05268    0.01710   -0.01554
 46 O     0.05268    0.01710   -0.01554
 47 O     0.00000   -0.01729   -0.01734
 48 O     0.00000   -0.00170    1.33920
 49 Sn   -0.00000    0.00455   -2.18025
 50 Sn    0.00000   -0.01338    1.64893
 51 O    -2.41206    0.02555   -0.79446
 52 O     2.41206    0.02555   -0.79446
 53 O    -0.00000    0.01441   -0.16235
 54 O    -0.00000    0.01243    0.13602
 55 Sn    0.00000   -0.02230    0.99116
 56 Sn    0.00000   -0.10479    0.46111
 57 O    -0.96235   -0.03275   -0.07989
 58 O     0.96235   -0.03275   -0.07989
 59 O    -0.00000    0.01093   -0.58034
 60 O     0.00000   -0.00106    0.00210
 61 Sn   -0.00000    0.00265   -0.00915
 62 Sn    0.00000   -0.01462   -0.01320
 63 O    -0.00149    0.00137    0.00516
 64 O     0.00149    0.00137    0.00516
 65 O    -0.00000    0.01072    0.05039
 66 O    -0.00000    0.01237   -0.00485
 67 Sn    0.00000   -0.01871    0.05379
 68 Sn    0.00000   -0.05292   -0.01141
 69 O     0.03124    0.04316   -0.06187
 70 O    -0.03124    0.04316   -0.06187
 71 O    -0.00000    0.00277   -0.03311
 72 N     0.00000   -0.29055    0.40275
 73 N     0.00000   -0.20691   -0.02282
 74 O     0.00000   -0.02931    0.17476
 75 O    -0.00000    0.26168    0.05514

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    2.734624   25.064711    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.154067   26.127379    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.624206   27.211198    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.043626   24.438064    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:26:09  -2.49   +inf  -457.837440    3      1      
iter:   2  19:28:09  -3.28  -3.64  -457.832167    3      1      
iter:   3  19:30:09  -3.73  -3.73  -457.837183    3      1      
iter:   4  19:32:09  -3.85  -3.74  -457.830061    2      1      
iter:   5  19:34:08  -4.17  -3.74  -457.833202    3      1      
iter:   6  19:36:08  -4.78  -4.06  -457.832509    3      1      
iter:   7  19:38:07  -4.91  -4.22  -457.832273    2      1      
iter:   8  19:40:06  -5.26  -4.46  -457.832277    3      1      
iter:   9  19:42:05  -5.57  -4.54  -457.832249    3      1      
iter:  10  19:44:05  -6.05  -4.68  -457.832224    3      1      
iter:  11  19:46:05  -6.43  -4.76  -457.832440    2      1      
iter:  12  19:48:04  -6.90  -4.80  -457.832056    2      1      
iter:  13  19:50:04  -7.29  -4.84  -457.832216    2      1      
iter:  14  19:52:04  -7.26  -4.96  -457.832277    2      1      
iter:  15  19:54:05  -7.49  -5.27  -457.832288    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811197, -42.716903, -0.477324) |e|*Ang

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

Kinetic:       +818.176803
Potential:     -772.614174
External:        +0.000000
XC:            -523.003449
Entropy (-ST):   -0.544496
Local:          +19.880780
--------------------------
Free energy:   -458.104536
Extrapolated:  -457.832288

Fermi level: -6.91343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.03590    0.17175
  0   322     -6.96872    0.14107
  0   323     -6.95071    0.13159
  0   324     -6.77164    0.04333

  1   321     -7.04955    0.35376
  1   322     -6.96938    0.28282
  1   323     -6.95024    0.26267
  1   324     -6.43617    0.00373



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33821
  1 Sn   -0.00000    0.00141   -2.22532
  2 Sn   -0.00000    0.01378    1.65105
  3 O    -2.38992   -0.00032   -0.77454
  4 O     2.38992   -0.00032   -0.77454
  5 O     0.00000   -0.01526   -0.16580
  6 O     0.00000   -0.01490    0.13654
  7 Sn    0.00000   -0.00224    0.95589
  8 Sn   -0.00000    0.13737    0.50852
  9 O    -0.91746    0.01557   -0.03702
 10 O     0.91746    0.01557   -0.03702
 11 O    -0.00000    0.01784   -0.56749
 12 O    -0.00000    0.00325    0.01300
 13 Sn   -0.00000    0.00849   -0.00843
 14 Sn   -0.00000    0.00789    0.02463
 15 O     0.00572    0.00118   -0.00264
 16 O    -0.00572    0.00118   -0.00264
 17 O     0.00000   -0.01097    0.01785
 18 O     0.00000   -0.02026   -0.01023
 19 Sn   -0.00000    0.04361    0.07522
 20 Sn   -0.00000    0.16017   -0.37706
 21 O    -0.07100    0.06634    0.10477
 22 O     0.07100    0.06634    0.10477
 23 O    -0.00000    0.00296   -0.01150
 24 O    -0.00000    0.00004    1.29509
 25 Sn    0.00000   -0.00594   -2.17856
 26 Sn    0.00000   -0.00055    1.62622
 27 O    -2.41212   -0.02533   -0.79454
 28 O     2.41212   -0.02533   -0.79454
 29 O    -0.00000    0.00152   -0.22943
 30 O    -0.00000    0.00181    0.16319
 31 Sn   -0.00000    0.02288    0.98831
 32 Sn    0.00000   -0.02278    0.67028
 33 O    -0.95450    0.03082   -0.09281
 34 O     0.95450    0.03082   -0.09281
 35 O    -0.00000    0.00949   -0.56711
 36 O     0.00000   -0.00246   -0.01058
 37 Sn   -0.00000    0.00732   -0.00258
 38 Sn   -0.00000    0.01599   -0.00172
 39 O     0.01103   -0.00489    0.00042
 40 O    -0.01103   -0.00489    0.00042
 41 O    -0.00000    0.00050    0.02181
 42 O    -0.00000    0.00196   -0.01052
 43 Sn    0.00000   -0.00245   -0.01445
 44 Sn    0.00000   -0.10343   -0.37178
 45 O    -0.05021    0.01768   -0.02031
 46 O     0.05021    0.01768   -0.02031
 47 O     0.00000   -0.01733   -0.01757
 48 O     0.00000   -0.00170    1.33911
 49 Sn   -0.00000    0.00455   -2.18027
 50 Sn    0.00000   -0.01338    1.64944
 51 O    -2.41193    0.02556   -0.79418
 52 O     2.41193    0.02556   -0.79418
 53 O    -0.00000    0.01440   -0.16210
 54 O    -0.00000    0.01243    0.13619
 55 Sn    0.00000   -0.02231    0.99109
 56 Sn    0.00000   -0.10478    0.46089
 57 O    -0.96233   -0.03272   -0.07984
 58 O     0.96233   -0.03272   -0.07984
 59 O    -0.00000    0.01093   -0.58026
 60 O     0.00000   -0.00106    0.00239
 61 Sn   -0.00000    0.00222   -0.00956
 62 Sn    0.00000   -0.01461   -0.01384
 63 O    -0.00136    0.00156    0.00519
 64 O     0.00136    0.00156    0.00519
 65 O    -0.00000    0.01072    0.05134
 66 O    -0.00000    0.01217   -0.00481
 67 Sn    0.00000   -0.01959    0.05438
 68 Sn    0.00000   -0.05326   -0.01341
 69 O     0.02956    0.04322   -0.06081
 70 O    -0.02956    0.04322   -0.06081
 71 O    -0.00000    0.00315   -0.03202
 72 N     0.00000   -0.29552    0.50303
 73 N     0.00000   -0.25102   -0.17928
 74 O     0.00000   -0.02805    0.17996
 75 O    -0.00000    0.26887    0.07670

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    2.749090   25.051436    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.148102   26.121854    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.595565   27.216068    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.044926   24.436732    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.50   +inf  -457.836417    3      1      
iter:   2  20:03:39  -3.28  -3.51  -457.821773    3      1      
iter:   3  20:05:38  -3.74  -3.40  -457.831995    3      1      
iter:   4  20:07:38  -3.98  -3.73  -457.826179    3      1      
iter:   5  20:09:38  -4.11  -3.75  -457.827570    3      1      
iter:   6  20:11:38  -4.79  -4.12  -457.827183    2      1      
iter:   7  20:13:38  -4.89  -4.24  -457.826900    2      1      
iter:   8  20:15:37  -5.22  -4.46  -457.826992    3      1      
iter:   9  20:17:36  -5.62  -4.56  -457.826775    2      1      
iter:  10  20:19:37  -5.99  -4.63  -457.826845    2      1      
iter:  11  20:21:36  -6.47  -4.72  -457.827482    3      1      
iter:  12  20:23:35  -6.67  -4.62  -457.826809    3      1      
iter:  13  20:25:35  -6.96  -4.81  -457.826943    2      1      
iter:  14  20:27:35  -7.21  -4.99  -457.827043    2      1      
iter:  15  20:29:35  -7.74  -5.15  -457.826999    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811288, -42.721603, -0.469866) |e|*Ang

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

Kinetic:       +818.231950
Potential:     -772.648286
External:        +0.000000
XC:            -523.015778
Entropy (-ST):   -0.543455
Local:          +19.876843
--------------------------
Free energy:   -458.098727
Extrapolated:  -457.826999

Fermi level: -6.90747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.03054    0.17199
  0   322     -6.96080    0.14006
  0   323     -6.94657    0.13256
  0   324     -6.76564    0.04332

  1   321     -7.04424    0.35422
  1   322     -6.96133    0.28066
  1   323     -6.94607    0.26458
  1   324     -6.43018    0.00373



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33779
  1 Sn   -0.00000    0.00141   -2.22558
  2 Sn   -0.00000    0.01378    1.65047
  3 O    -2.39004   -0.00032   -0.77473
  4 O     2.39004   -0.00032   -0.77473
  5 O     0.00000   -0.01526   -0.16565
  6 O     0.00000   -0.01490    0.13673
  7 Sn    0.00000   -0.00222    0.95568
  8 Sn   -0.00000    0.13740    0.50839
  9 O    -0.91747    0.01555   -0.03693
 10 O     0.91747    0.01555   -0.03693
 11 O    -0.00000    0.01781   -0.56731
 12 O    -0.00000    0.00321    0.01322
 13 Sn   -0.00000    0.00891   -0.00898
 14 Sn   -0.00000    0.00808    0.02477
 15 O     0.00580    0.00105   -0.00256
 16 O    -0.00580    0.00105   -0.00256
 17 O     0.00000   -0.01144    0.01820
 18 O     0.00000   -0.02088   -0.01016
 19 Sn   -0.00000    0.04400    0.07493
 20 Sn   -0.00000    0.16291   -0.38544
 21 O    -0.07199    0.06649    0.10648
 22 O     0.07199    0.06649    0.10648
 23 O    -0.00000    0.00262   -0.00995
 24 O    -0.00000    0.00004    1.29467
 25 Sn    0.00000   -0.00594   -2.17882
 26 Sn    0.00000   -0.00055    1.62563
 27 O    -2.41225   -0.02533   -0.79473
 28 O     2.41225   -0.02533   -0.79473
 29 O    -0.00000    0.00152   -0.22928
 30 O    -0.00000    0.00181    0.16337
 31 Sn   -0.00000    0.02288    0.98812
 32 Sn    0.00000   -0.02280    0.67016
 33 O    -0.95449    0.03082   -0.09273
 34 O     0.95449    0.03082   -0.09273
 35 O    -0.00000    0.00951   -0.56692
 36 O     0.00000   -0.00243   -0.01041
 37 Sn   -0.00000    0.00741   -0.00266
 38 Sn   -0.00000    0.01583   -0.00183
 39 O     0.01110   -0.00492    0.00039
 40 O    -0.01110   -0.00492    0.00039
 41 O    -0.00000    0.00093    0.02170
 42 O    -0.00000    0.00257   -0.01096
 43 Sn    0.00000   -0.00230   -0.01667
 44 Sn    0.00000   -0.10834   -0.39807
 45 O    -0.04706    0.01831   -0.02604
 46 O     0.04706    0.01831   -0.02604
 47 O     0.00000   -0.01756   -0.01796
 48 O     0.00000   -0.00171    1.33869
 49 Sn   -0.00000    0.00454   -2.18053
 50 Sn    0.00000   -0.01338    1.64885
 51 O    -2.41205    0.02555   -0.79438
 52 O     2.41205    0.02555   -0.79438
 53 O    -0.00000    0.01441   -0.16195
 54 O    -0.00000    0.01243    0.13638
 55 Sn    0.00000   -0.02232    0.99089
 56 Sn    0.00000   -0.10479    0.46066
 57 O    -0.96234   -0.03270   -0.07975
 58 O     0.96234   -0.03270   -0.07975
 59 O    -0.00000    0.01093   -0.58007
 60 O     0.00000   -0.00104    0.00277
 61 Sn   -0.00000    0.00171   -0.00999
 62 Sn    0.00000   -0.01465   -0.01441
 63 O    -0.00128    0.00172    0.00529
 64 O     0.00128    0.00172    0.00529
 65 O    -0.00000    0.01074    0.05230
 66 O    -0.00000    0.01205   -0.00455
 67 Sn    0.00000   -0.02010    0.05525
 68 Sn    0.00000   -0.05360   -0.01523
 69 O     0.02882    0.04391   -0.06037
 70 O    -0.02882    0.04391   -0.06037
 71 O    -0.00000    0.00366   -0.03199
 72 N     0.00000   -0.30421    0.43068
 73 N     0.00000   -0.20913   -0.04665
 74 O    -0.00000    0.03037    0.12630
 75 O    -0.00000    0.27347    0.09311

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    2.764117   25.040170    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.141720   26.118226    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.568938   27.219123    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.048192   24.436790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.57   +inf  -457.839811    3      1      
iter:   2  20:40:49  -3.32  -3.33  -457.814964    4      1      
iter:   3  20:42:48  -3.77  -3.10  -457.825740    4      1      
iter:   4  20:44:48  -3.96  -3.68  -457.819861    2      1      
iter:   5  20:46:47  -4.17  -3.68  -457.820075    3      1      
iter:   6  20:48:47  -4.91  -4.04  -457.820401    3      1      
iter:   7  20:50:46  -5.08  -4.18  -457.819904    3      1      
iter:   8  20:52:46  -5.26  -4.34  -457.819854    3      1      
iter:   9  20:54:45  -5.60  -4.43  -457.820405    3      1      
iter:  10  20:56:45  -6.04  -4.57  -457.819938    2      1      
iter:  11  20:58:44  -6.41  -4.76  -457.820125    2      1      
iter:  12  21:00:43  -6.71  -4.79  -457.819995    3      1      
iter:  13  21:02:43  -7.15  -5.00  -457.820099    2      1      
iter:  14  21:04:42  -7.42  -5.09  -457.820001    2      1      

Converged after 14 iterations.

Dipole moment: (-61.811446, -42.726363, -0.459023) |e|*Ang

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

Kinetic:       +818.399046
Potential:     -772.766172
External:        +0.000000
XC:            -523.061621
Entropy (-ST):   -0.542426
Local:          +19.879959
--------------------------
Free energy:   -458.091214
Extrapolated:  -457.820001

Fermi level: -6.89853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.02218    0.17221
  0   322     -6.95003    0.13910
  0   323     -6.93938    0.13349
  0   324     -6.75688    0.04338

  1   321     -7.03589    0.35465
  1   322     -6.95044    0.27863
  1   323     -6.93883    0.26640
  1   324     -6.42145    0.00373



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33712
  1 Sn   -0.00000    0.00141   -2.22594
  2 Sn   -0.00000    0.01378    1.65022
  3 O    -2.38998   -0.00032   -0.77465
  4 O     2.38998   -0.00032   -0.77465
  5 O     0.00000   -0.01527   -0.16525
  6 O     0.00000   -0.01491    0.13700
  7 Sn    0.00000   -0.00221    0.95547
  8 Sn   -0.00000    0.13743    0.50819
  9 O    -0.91745    0.01553   -0.03682
 10 O     0.91745    0.01553   -0.03682
 11 O    -0.00000    0.01778   -0.56715
 12 O    -0.00000    0.00316    0.01336
 13 Sn   -0.00000    0.00922   -0.00953
 14 Sn   -0.00000    0.00829    0.02495
 15 O     0.00595    0.00090   -0.00245
 16 O    -0.00595    0.00090   -0.00245
 17 O     0.00000   -0.01179    0.01871
 18 O     0.00000   -0.02128   -0.00967
 19 Sn   -0.00000    0.04484    0.07578
 20 Sn   -0.00000    0.16453   -0.39069
 21 O    -0.07299    0.06686    0.10860
 22 O     0.07299    0.06686    0.10860
 23 O    -0.00000    0.00257   -0.00790
 24 O    -0.00000    0.00004    1.29400
 25 Sn    0.00000   -0.00594   -2.17918
 26 Sn    0.00000   -0.00055    1.62538
 27 O    -2.41219   -0.02533   -0.79465
 28 O     2.41219   -0.02533   -0.79465
 29 O    -0.00000    0.00153   -0.22888
 30 O    -0.00000    0.00182    0.16364
 31 Sn   -0.00000    0.02287    0.98797
 32 Sn    0.00000   -0.02283    0.66998
 33 O    -0.95446    0.03081   -0.09264
 34 O     0.95446    0.03081   -0.09264
 35 O    -0.00000    0.00954   -0.56675
 36 O     0.00000   -0.00239   -0.01031
 37 Sn   -0.00000    0.00753   -0.00267
 38 Sn   -0.00000    0.01560   -0.00196
 39 O     0.01125   -0.00493    0.00041
 40 O    -0.01125   -0.00493    0.00041
 41 O    -0.00000    0.00137    0.02157
 42 O    -0.00000    0.00319   -0.01122
 43 Sn    0.00000   -0.00248   -0.01731
 44 Sn    0.00000   -0.11182   -0.40018
 45 O    -0.04591    0.02083   -0.02928
 46 O     0.04591    0.02083   -0.02928
 47 O     0.00000   -0.01811   -0.01795
 48 O     0.00000   -0.00171    1.33802
 49 Sn   -0.00000    0.00454   -2.18089
 50 Sn    0.00000   -0.01338    1.64860
 51 O    -2.41199    0.02555   -0.79429
 52 O     2.41199    0.02555   -0.79429
 53 O    -0.00000    0.01440   -0.16155
 54 O    -0.00000    0.01243    0.13667
 55 Sn    0.00000   -0.02233    0.99068
 56 Sn    0.00000   -0.10479    0.46041
 57 O    -0.96232   -0.03267   -0.07964
 58 O     0.96232   -0.03267   -0.07964
 59 O    -0.00000    0.01093   -0.57989
 60 O     0.00000   -0.00104    0.00315
 61 Sn   -0.00000    0.00130   -0.01069
 62 Sn    0.00000   -0.01463   -0.01499
 63 O    -0.00114    0.00188    0.00539
 64 O     0.00114    0.00188    0.00539
 65 O    -0.00000    0.01071    0.05336
 66 O    -0.00000    0.01176   -0.00438
 67 Sn    0.00000   -0.02059    0.05668
 68 Sn    0.00000   -0.05340   -0.01631
 69 O     0.02792    0.04367   -0.05990
 70 O    -0.02792    0.04367   -0.05990
 71 O    -0.00000    0.00417   -0.03104
 72 N     0.00000   -0.32258    0.41155
 73 N     0.00000   -0.16622   -0.10440
 74 O    -0.00000    0.05326    0.16604
 75 O    -0.00000    0.27537    0.09955

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    2.779511   25.034003    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.136011   26.116437    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.544281   27.222025    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.054299   24.438521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.63   +inf  -457.868593    3      1      
iter:   2  21:14:02  -3.27  -3.05  -457.843906    5      1      
iter:   3  21:16:01  -3.67  -2.79  -457.827904    4      1      
iter:   4  21:17:59  -4.13  -3.41  -457.821213    3      1      
iter:   5  21:19:58  -4.19  -3.73  -457.816134    3      1      
iter:   6  21:21:57  -4.52  -3.63  -457.817444    3      1      
iter:   7  21:23:53  -5.23  -4.07  -457.816179    3      1      
iter:   8  21:25:48  -5.56  -4.11  -457.816039    3      1      
iter:   9  21:27:43  -5.53  -4.10  -457.816103    3      1      
iter:  10  21:29:39  -5.76  -4.30  -457.816184    3      1      
iter:  11  21:31:34  -5.84  -4.41  -457.816510    3      1      
iter:  12  21:33:31  -6.29  -4.67  -457.816068    2      1      
iter:  13  21:35:27  -6.52  -4.68  -457.816657    3      1      
iter:  14  21:37:22  -6.82  -4.77  -457.816455    2      1      
iter:  15  21:39:18  -7.34  -4.96  -457.816314    2      1      
iter:  16  21:41:14  -7.39  -5.04  -457.816360    2      1      
iter:  17  21:43:08  -7.75  -5.31  -457.816365    2      1      

Converged after 17 iterations.

Dipole moment: (-61.811622, -42.731102, -0.452358) |e|*Ang

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

Kinetic:       +818.932869
Potential:     -773.166336
External:        +0.000000
XC:            -523.190670
Entropy (-ST):   -0.541303
Local:          +19.878423
--------------------------
Free energy:   -458.087016
Extrapolated:  -457.816365

Fermi level: -6.89260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01687    0.17245
  0   322     -6.94278    0.13842
  0   323     -6.93433    0.13396
  0   324     -6.75138    0.04353

  1   321     -7.03055    0.35507
  1   322     -6.94306    0.27712
  1   323     -6.93378    0.26733
  1   324     -6.41594    0.00375



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33769
  1 Sn   -0.00000    0.00141   -2.22580
  2 Sn   -0.00000    0.01378    1.65053
  3 O    -2.39004   -0.00032   -0.77477
  4 O     2.39004   -0.00032   -0.77477
  5 O     0.00000   -0.01527   -0.16560
  6 O     0.00000   -0.01491    0.13676
  7 Sn    0.00000   -0.00220    0.95542
  8 Sn   -0.00000    0.13744    0.50793
  9 O    -0.91755    0.01554   -0.03682
 10 O     0.91755    0.01554   -0.03682
 11 O    -0.00000    0.01778   -0.56705
 12 O    -0.00000    0.00315    0.01380
 13 Sn   -0.00000    0.00934   -0.01040
 14 Sn   -0.00000    0.00836    0.02477
 15 O     0.00607    0.00087   -0.00224
 16 O    -0.00607    0.00087   -0.00224
 17 O     0.00000   -0.01184    0.02005
 18 O     0.00000   -0.02111   -0.00956
 19 Sn   -0.00000    0.04468    0.07547
 20 Sn   -0.00000    0.16577   -0.39667
 21 O    -0.07350    0.06699    0.10928
 22 O     0.07350    0.06699    0.10928
 23 O    -0.00000    0.00315   -0.00656
 24 O    -0.00000    0.00004    1.29457
 25 Sn    0.00000   -0.00594   -2.17903
 26 Sn    0.00000   -0.00055    1.62569
 27 O    -2.41224   -0.02533   -0.79477
 28 O     2.41224   -0.02533   -0.79477
 29 O    -0.00000    0.00153   -0.22922
 30 O    -0.00000    0.00182    0.16340
 31 Sn   -0.00000    0.02287    0.98792
 32 Sn    0.00000   -0.02283    0.66974
 33 O    -0.95456    0.03080   -0.09264
 34 O     0.95456    0.03080   -0.09264
 35 O    -0.00000    0.00954   -0.56664
 36 O     0.00000   -0.00239   -0.00995
 37 Sn   -0.00000    0.00779   -0.00363
 38 Sn   -0.00000    0.01559   -0.00222
 39 O     0.01132   -0.00492    0.00061
 40 O    -0.01132   -0.00492    0.00061
 41 O    -0.00000    0.00162    0.02199
 42 O    -0.00000    0.00331   -0.01121
 43 Sn    0.00000   -0.00188   -0.01739
 44 Sn    0.00000   -0.11298   -0.37286
 45 O    -0.04715    0.02545   -0.02958
 46 O     0.04715    0.02545   -0.02958
 47 O     0.00000   -0.01888   -0.01760
 48 O     0.00000   -0.00170    1.33860
 49 Sn   -0.00000    0.00454   -2.18074
 50 Sn    0.00000   -0.01339    1.64890
 51 O    -2.41205    0.02556   -0.79441
 52 O     2.41205    0.02556   -0.79441
 53 O    -0.00000    0.01441   -0.16190
 54 O    -0.00000    0.01243    0.13641
 55 Sn    0.00000   -0.02234    0.99067
 56 Sn    0.00000   -0.10480    0.46010
 57 O    -0.96242   -0.03267   -0.07964
 58 O     0.96242   -0.03267   -0.07964
 59 O    -0.00000    0.01094   -0.57978
 60 O     0.00000   -0.00104    0.00356
 61 Sn   -0.00000    0.00090   -0.01147
 62 Sn    0.00000   -0.01470   -0.01553
 63 O    -0.00105    0.00190    0.00567
 64 O     0.00105    0.00190    0.00567
 65 O    -0.00000    0.01066    0.05461
 66 O    -0.00000    0.01156   -0.00418
 67 Sn    0.00000   -0.02094    0.05759
 68 Sn    0.00000   -0.05292   -0.01943
 69 O     0.02793    0.04279   -0.06074
 70 O    -0.02793    0.04279   -0.06074
 71 O    -0.00000    0.00434   -0.03113
 72 N     0.00000   -0.46998    0.06570
 73 N     0.00000   -0.16397   -0.00048
 74 O    -0.00000    0.06989    0.43026
 75 O    -0.00000    0.26547    0.09038

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    2.793641   25.024588    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.129619   26.114923    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.518797   27.229433    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.059674   24.439529    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:48:15  -2.57   +inf  -457.806338    3      1      
iter:   2  21:50:09  -3.24  -3.11  -457.897046    4      1      
iter:   3  21:52:03  -3.72  -2.91  -457.826034    4      1      
iter:   4  21:53:58  -4.09  -3.34  -457.818877    3      1      
iter:   5  21:55:53  -4.27  -3.59  -457.814506    3      1      
iter:   6  21:57:47  -4.49  -3.93  -457.814289    2      1      
iter:   7  21:59:41  -4.69  -4.06  -457.812314    3      1      
iter:   8  22:01:36  -5.03  -3.97  -457.813621    2      1      
iter:   9  22:03:31  -5.37  -4.34  -457.813610    2      1      
iter:  10  22:05:26  -5.96  -4.43  -457.813736    2      1      
iter:  11  22:07:20  -6.01  -4.52  -457.813538    2      1      
iter:  12  22:09:15  -6.54  -4.73  -457.813456    2      1      
iter:  13  22:11:10  -6.79  -4.80  -457.813777    2      1      
iter:  14  22:13:04  -6.93  -4.76  -457.813429    2      1      
iter:  15  22:14:59  -7.60  -5.04  -457.813449    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811874, -42.734856, -0.447535) |e|*Ang

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

Kinetic:       +818.503425
Potential:     -772.820146
External:        +0.000000
XC:            -523.101136
Entropy (-ST):   -0.540418
Local:          +19.874617
--------------------------
Free energy:   -458.083658
Extrapolated:  -457.813449

Fermi level: -6.88871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01365    0.17271
  0   322     -6.93756    0.13772
  0   323     -6.93172    0.13465
  0   324     -6.74751    0.04354

  1   321     -7.02734    0.35556
  1   322     -6.93771    0.27561
  1   323     -6.93115    0.26868
  1   324     -6.41209    0.00375



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33821
  1 Sn   -0.00000    0.00141   -2.22611
  2 Sn   -0.00000    0.01378    1.65076
  3 O    -2.38999   -0.00032   -0.77430
  4 O     2.38999   -0.00032   -0.77430
  5 O     0.00000   -0.01527   -0.16508
  6 O     0.00000   -0.01491    0.13717
  7 Sn    0.00000   -0.00221    0.95550
  8 Sn   -0.00000    0.13743    0.50758
  9 O    -0.91756    0.01552   -0.03656
 10 O     0.91756    0.01552   -0.03656
 11 O    -0.00000    0.01775   -0.56708
 12 O    -0.00000    0.00307    0.01401
 13 Sn   -0.00000    0.00953   -0.01115
 14 Sn   -0.00000    0.00852    0.02546
 15 O     0.00624    0.00077   -0.00208
 16 O    -0.00624    0.00077   -0.00208
 17 O     0.00000   -0.01192    0.02128
 18 O     0.00000   -0.02130   -0.00879
 19 Sn   -0.00000    0.04479    0.07434
 20 Sn   -0.00000    0.16562   -0.40637
 21 O    -0.07436    0.06721    0.10958
 22 O     0.07436    0.06721    0.10958
 23 O    -0.00000    0.00254   -0.00821
 24 O    -0.00000    0.00004    1.29509
 25 Sn    0.00000   -0.00593   -2.17934
 26 Sn    0.00000   -0.00056    1.62592
 27 O    -2.41219   -0.02533   -0.79430
 28 O     2.41219   -0.02533   -0.79430
 29 O    -0.00000    0.00153   -0.22872
 30 O    -0.00000    0.00182    0.16381
 31 Sn   -0.00000    0.02287    0.98801
 32 Sn    0.00000   -0.02285    0.66945
 33 O    -0.95456    0.03080   -0.09239
 34 O     0.95456    0.03080   -0.09239
 35 O    -0.00000    0.00956   -0.56669
 36 O     0.00000   -0.00236   -0.00982
 37 Sn   -0.00000    0.00796   -0.00394
 38 Sn   -0.00000    0.01545   -0.00177
 39 O     0.01153   -0.00501    0.00071
 40 O    -0.01153   -0.00501    0.00071
 41 O    -0.00000    0.00183    0.02253
 42 O    -0.00000    0.00348   -0.01106
 43 Sn    0.00000   -0.00164   -0.02035
 44 Sn    0.00000   -0.11358   -0.36342
 45 O    -0.04851    0.02926   -0.03173
 46 O     0.04851    0.02926   -0.03173
 47 O     0.00000   -0.01881   -0.02110
 48 O     0.00000   -0.00171    1.33912
 49 Sn   -0.00000    0.00453   -2.18106
 50 Sn    0.00000   -0.01338    1.64915
 51 O    -2.41200    0.02556   -0.79394
 52 O     2.41200    0.02556   -0.79394
 53 O    -0.00000    0.01441   -0.16137
 54 O    -0.00000    0.01243    0.13684
 55 Sn    0.00000   -0.02234    0.99069
 56 Sn    0.00000   -0.10478    0.45972
 57 O    -0.96242   -0.03266   -0.07939
 58 O     0.96242   -0.03266   -0.07939
 59 O    -0.00000    0.01094   -0.57981
 60 O     0.00000   -0.00099    0.00384
 61 Sn   -0.00000    0.00059   -0.01206
 62 Sn    0.00000   -0.01472   -0.01537
 63 O    -0.00087    0.00208    0.00579
 64 O     0.00087    0.00208    0.00579
 65 O    -0.00000    0.01062    0.05577
 66 O    -0.00000    0.01155   -0.00359
 67 Sn    0.00000   -0.02113    0.05750
 68 Sn    0.00000   -0.05338   -0.02356
 69 O     0.02643    0.04223   -0.06181
 70 O    -0.02643    0.04223   -0.06181
 71 O    -0.00000    0.00486   -0.03369
 72 N     0.00000   -0.39004    0.28784
 73 N     0.00000   -0.20651   -0.01458
 74 O    -0.00000    0.15278    0.26156
 75 O    -0.00000    0.24182    0.07517

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    2.808053   25.022107    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.121995   26.118691    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.497171   27.238334    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.069180   24.443014    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -457.806016    3      1      
iter:   2  22:23:41  -3.37  -3.52  -457.834439    4      1      
iter:   3  22:25:41  -3.84  -3.29  -457.814377    4      1      
iter:   4  22:27:39  -4.22  -3.91  -457.813125    3      1      
iter:   5  22:29:38  -4.50  -4.02  -457.813288    3      1      
iter:   6  22:31:37  -4.66  -4.17  -457.812322    3      1      
iter:   7  22:33:36  -4.87  -4.22  -457.812352    2      1      
iter:   8  22:35:36  -5.20  -4.44  -457.812753    2      1      
iter:   9  22:37:34  -5.59  -4.59  -457.812626    2      1      
iter:  10  22:39:33  -5.90  -4.73  -457.812781    2      1      
iter:  11  22:41:33  -6.23  -4.86  -457.812963    2      1      
iter:  12  22:43:31  -6.63  -4.85  -457.812685    2      1      
iter:  13  22:45:30  -6.75  -4.88  -457.812822    2      1      
iter:  14  22:47:28  -7.20  -5.06  -457.812800    2      1      
iter:  15  22:49:27  -7.42  -5.13  -457.812766    2      1      

Converged after 15 iterations.

Dipole moment: (-61.812194, -42.738336, -0.446110) |e|*Ang

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

Kinetic:       +818.320154
Potential:     -772.673375
External:        +0.000000
XC:            -523.066911
Entropy (-ST):   -0.539558
Local:          +19.877146
--------------------------
Free energy:   -458.082545
Extrapolated:  -457.812766

Fermi level: -6.88732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01317    0.17306
  0   322     -6.93545    0.13734
  0   323     -6.93063    0.13480
  0   324     -6.74647    0.04366

  1   321     -7.02671    0.35610
  1   322     -6.93550    0.27475
  1   323     -6.93007    0.26901
  1   324     -6.41102    0.00376



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33803
  1 Sn   -0.00000    0.00141   -2.22613
  2 Sn   -0.00000    0.01379    1.65051
  3 O    -2.38998   -0.00032   -0.77415
  4 O     2.38998   -0.00032   -0.77415
  5 O     0.00000   -0.01527   -0.16477
  6 O     0.00000   -0.01491    0.13748
  7 Sn    0.00000   -0.00221    0.95497
  8 Sn   -0.00000    0.13744    0.50694
  9 O    -0.91758    0.01553   -0.03645
 10 O     0.91758    0.01553   -0.03645
 11 O    -0.00000    0.01774   -0.56668
 12 O    -0.00000    0.00306    0.01473
 13 Sn   -0.00000    0.00938   -0.01235
 14 Sn   -0.00000    0.00860    0.02485
 15 O     0.00656    0.00076   -0.00198
 16 O    -0.00656    0.00076   -0.00198
 17 O     0.00000   -0.01160    0.02333
 18 O     0.00000   -0.02042   -0.00836
 19 Sn   -0.00000    0.04490    0.07590
 20 Sn   -0.00000    0.16224   -0.41442
 21 O    -0.07528    0.06758    0.11035
 22 O     0.07528    0.06758    0.11035
 23 O    -0.00000    0.00334   -0.00856
 24 O    -0.00000    0.00004    1.29492
 25 Sn    0.00000   -0.00593   -2.17936
 26 Sn    0.00000   -0.00056    1.62567
 27 O    -2.41218   -0.02533   -0.79415
 28 O     2.41218   -0.02533   -0.79415
 29 O    -0.00000    0.00153   -0.22840
 30 O    -0.00000    0.00182    0.16411
 31 Sn   -0.00000    0.02286    0.98754
 32 Sn    0.00000   -0.02284    0.66882
 33 O    -0.95457    0.03079   -0.09226
 34 O     0.95457    0.03079   -0.09226
 35 O    -0.00000    0.00956   -0.56626
 36 O     0.00000   -0.00236   -0.00926
 37 Sn   -0.00000    0.00822   -0.00534
 38 Sn   -0.00000    0.01545   -0.00250
 39 O     0.01188   -0.00504    0.00091
 40 O    -0.01188   -0.00504    0.00091
 41 O    -0.00000    0.00177    0.02359
 42 O    -0.00000    0.00306   -0.01098
 43 Sn    0.00000   -0.00166   -0.01923
 44 Sn    0.00000   -0.10669   -0.30912
 45 O    -0.05285    0.03565   -0.02862
 46 O     0.05285    0.03565   -0.02862
 47 O     0.00000   -0.01949   -0.02186
 48 O     0.00000   -0.00171    1.33894
 49 Sn   -0.00000    0.00453   -2.18108
 50 Sn    0.00000   -0.01338    1.64890
 51 O    -2.41199    0.02556   -0.79380
 52 O     2.41199    0.02556   -0.79380
 53 O    -0.00000    0.01441   -0.16107
 54 O    -0.00000    0.01243    0.13715
 55 Sn    0.00000   -0.02232    0.99022
 56 Sn    0.00000   -0.10480    0.45914
 57 O    -0.96243   -0.03264   -0.07928
 58 O     0.96243   -0.03264   -0.07928
 59 O    -0.00000    0.01095   -0.57943
 60 O     0.00000   -0.00099    0.00442
 61 Sn   -0.00000    0.00048   -0.01325
 62 Sn    0.00000   -0.01478   -0.01616
 63 O    -0.00060    0.00211    0.00591
 64 O     0.00060    0.00211    0.00591
 65 O    -0.00000    0.01058    0.05687
 66 O    -0.00000    0.01129   -0.00372
 67 Sn    0.00000   -0.02107    0.06029
 68 Sn    0.00000   -0.05330   -0.02313
 69 O     0.02620    0.04084   -0.06291
 70 O    -0.02620    0.04084   -0.06291
 71 O    -0.00000    0.00483   -0.03419
 72 N     0.00000   -0.38214    0.26740
 73 N     0.00000   -0.18218    0.05015
 74 O    -0.00000    0.01237    0.27406
 75 O    -0.00000    0.19985    0.00524

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    2.822387   25.022715    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.113333   26.126018    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.476387   27.250063    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.081759   24.448117    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.56   +inf  -457.804084    4      1      
iter:   2  23:01:16  -3.21  -3.12  -457.903762    4      1      
iter:   3  23:03:15  -3.70  -2.88  -457.822524    4      1      
iter:   4  23:05:14  -4.10  -3.45  -457.817838    3      1      
iter:   5  23:07:15  -4.29  -3.66  -457.814115    3      1      
iter:   6  23:09:14  -4.51  -3.96  -457.814249    2      1      
iter:   7  23:11:13  -4.89  -4.13  -457.813231    3      1      
iter:   8  23:13:12  -5.32  -4.11  -457.815175    3      1      
iter:   9  23:15:12  -5.43  -4.19  -457.813772    3      1      
iter:  10  23:17:11  -5.90  -4.51  -457.813854    2      1      
iter:  11  23:19:10  -6.14  -4.54  -457.814016    3      1      
iter:  12  23:21:10  -6.45  -4.65  -457.813932    2      1      
iter:  13  23:23:09  -6.84  -4.79  -457.813994    2      1      
iter:  14  23:25:08  -7.03  -4.85  -457.813875    2      1      
iter:  15  23:27:07  -7.30  -4.90  -457.813982    2      1      
iter:  16  23:29:06  -7.79  -4.96  -457.814037    2      1      

Converged after 16 iterations.

Dipole moment: (-61.812569, -42.741579, -0.446746) |e|*Ang

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

Kinetic:       +817.933992
Potential:     -772.368045
External:        +0.000000
XC:            -522.987248
Entropy (-ST):   -0.538672
Local:          +19.876600
--------------------------
Free energy:   -458.083373
Extrapolated:  -457.814037

Fermi level: -6.88709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.01388    0.17342
  0   322     -6.93487    0.13716
  0   323     -6.93002    0.13460
  0   324     -6.74703    0.04394

  1   321     -7.02715    0.35657
  1   322     -6.93485    0.27430
  1   323     -6.92951    0.26866
  1   324     -6.41156    0.00379



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33918
  1 Sn   -0.00000    0.00141   -2.22606
  2 Sn   -0.00000    0.01378    1.65037
  3 O    -2.38981   -0.00032   -0.77371
  4 O     2.38981   -0.00032   -0.77371
  5 O     0.00000   -0.01527   -0.16471
  6 O     0.00000   -0.01490    0.13767
  7 Sn    0.00000   -0.00222    0.95488
  8 Sn   -0.00000    0.13740    0.50641
  9 O    -0.91767    0.01556   -0.03629
 10 O     0.91767    0.01556   -0.03629
 11 O    -0.00000    0.01779   -0.56628
 12 O    -0.00000    0.00307    0.01558
 13 Sn   -0.00000    0.00904   -0.01367
 14 Sn   -0.00000    0.00839    0.02376
 15 O     0.00679    0.00086   -0.00164
 16 O    -0.00679    0.00086   -0.00164
 17 O     0.00000   -0.01093    0.02579
 18 O     0.00000   -0.01906   -0.00852
 19 Sn   -0.00000    0.04467    0.07811
 20 Sn   -0.00000    0.15732   -0.41835
 21 O    -0.07633    0.06848    0.11104
 22 O     0.07633    0.06848    0.11104
 23 O    -0.00000    0.00389   -0.00972
 24 O    -0.00000    0.00004    1.29607
 25 Sn    0.00000   -0.00593   -2.17930
 26 Sn    0.00000   -0.00055    1.62553
 27 O    -2.41202   -0.02533   -0.79371
 28 O     2.41202   -0.02533   -0.79371
 29 O    -0.00000    0.00153   -0.22833
 30 O    -0.00000    0.00181    0.16432
 31 Sn   -0.00000    0.02286    0.98734
 32 Sn    0.00000   -0.02280    0.66838
 33 O    -0.95469    0.03079   -0.09211
 34 O     0.95469    0.03079   -0.09211
 35 O    -0.00000    0.00953   -0.56586
 36 O     0.00000   -0.00238   -0.00836
 37 Sn   -0.00000    0.00856   -0.00772
 38 Sn   -0.00000    0.01564   -0.00380
 39 O     0.01218   -0.00504    0.00126
 40 O    -0.01218   -0.00504    0.00126
 41 O    -0.00000    0.00151    0.02465
 42 O    -0.00000    0.00222   -0.01201
 43 Sn    0.00000   -0.00198   -0.01682
 44 Sn    0.00000   -0.09605   -0.23059
 45 O    -0.06120    0.04464   -0.02237
 46 O     0.06120    0.04464   -0.02237
 47 O     0.00000   -0.02038   -0.02308
 48 O     0.00000   -0.00171    1.34008
 49 Sn   -0.00000    0.00453   -2.18102
 50 Sn    0.00000   -0.01338    1.64876
 51 O    -2.41183    0.02556   -0.79335
 52 O     2.41183    0.02556   -0.79335
 53 O    -0.00000    0.01440   -0.16100
 54 O    -0.00000    0.01243    0.13733
 55 Sn    0.00000   -0.02231    0.99009
 56 Sn    0.00000   -0.10479    0.45865
 57 O    -0.96253   -0.03268   -0.07914
 58 O     0.96253   -0.03268   -0.07914
 59 O    -0.00000    0.01094   -0.57903
 60 O     0.00000   -0.00098    0.00495
 61 Sn   -0.00000    0.00052   -0.01478
 62 Sn    0.00000   -0.01476   -0.01719
 63 O    -0.00033    0.00200    0.00624
 64 O     0.00033    0.00200    0.00624
 65 O    -0.00000    0.01040    0.05781
 66 O    -0.00000    0.01103   -0.00421
 67 Sn    0.00000   -0.02014    0.06307
 68 Sn    0.00000   -0.05280   -0.02195
 69 O     0.02590    0.03880   -0.06550
 70 O    -0.02590    0.03880   -0.06550
 71 O    -0.00000    0.00526   -0.03544
 72 N     0.00000   -0.44163    0.28292
 73 N     0.00000   -0.04554   -0.02241
 74 O     0.00000   -0.03072    0.28238
 75 O    -0.00000    0.23743   -0.07885

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    2.830442   25.029986    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.108799   26.135600    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.467971   27.262891    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.097364   24.454740    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.78   +inf  -457.828000    4      1      
iter:   2  23:40:54  -3.12  -2.85  -458.049142    4      1      
iter:   3  23:42:53  -3.64  -2.62  -457.848575    5      1      
iter:   4  23:44:53  -4.01  -3.10  -457.827908    4      1      
iter:   5  23:46:52  -4.05  -3.39  -457.816280    4      1      
iter:   6  23:48:51  -4.48  -3.70  -457.818885    2      1      
iter:   7  23:50:49  -5.01  -3.99  -457.817419    3      1      
iter:   8  23:52:48  -5.45  -4.10  -457.816997    3      1      
iter:   9  23:54:48  -5.50  -4.12  -457.817715    3      1      
iter:  10  23:56:47  -5.76  -4.33  -457.817511    2      1      
iter:  11  23:58:45  -5.74  -4.42  -457.817395    2      1      
iter:  12  00:00:43  -6.48  -4.70  -457.817345    2      1      
iter:  13  00:02:41  -6.60  -4.73  -457.817500    2      1      
iter:  14  00:04:40  -6.62  -4.92  -457.817391    2      1      
iter:  15  00:06:39  -7.32  -5.11  -457.817399    2      1      
iter:  16  00:08:38  -7.78  -5.14  -457.817407    2      1      

Converged after 16 iterations.

Dipole moment: (-61.813068, -42.742138, -0.456891) |e|*Ang

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

Kinetic:       +817.427234
Potential:     -771.974134
External:        +0.000000
XC:            -522.879603
Entropy (-ST):   -0.539004
Local:          +19.878598
--------------------------
Free energy:   -458.086909
Extrapolated:  -457.817407

Fermi level: -6.89613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.02391    0.17380
  0   322     -6.94535    0.13792
  0   323     -6.93766    0.13386
  0   324     -6.75573    0.04382

  1   321     -7.03689    0.35706
  1   322     -6.94529    0.27578
  1   323     -6.93722    0.26725
  1   324     -6.42019    0.00378



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33907
  1 Sn   -0.00000    0.00141   -2.22752
  2 Sn   -0.00000    0.01378    1.64902
  3 O    -2.39033   -0.00032   -0.77402
  4 O     2.39033   -0.00032   -0.77402
  5 O     0.00000   -0.01526   -0.16386
  6 O     0.00000   -0.01489    0.13850
  7 Sn    0.00000   -0.00224    0.95407
  8 Sn   -0.00000    0.13737    0.50504
  9 O    -0.91767    0.01560   -0.03586
 10 O     0.91767    0.01560   -0.03586
 11 O    -0.00000    0.01781   -0.56552
 12 O    -0.00000    0.00309    0.01674
 13 Sn   -0.00000    0.00845   -0.01504
 14 Sn   -0.00000    0.00824    0.02299
 15 O     0.00715    0.00100   -0.00126
 16 O    -0.00715    0.00100   -0.00126
 17 O     0.00000   -0.00993    0.02843
 18 O     0.00000   -0.01737   -0.00799
 19 Sn   -0.00000    0.04451    0.08143
 20 Sn   -0.00000    0.15023   -0.41768
 21 O    -0.07715    0.06939    0.11076
 22 O     0.07715    0.06939    0.11076
 23 O    -0.00000    0.00492   -0.01307
 24 O    -0.00000    0.00004    1.29596
 25 Sn    0.00000   -0.00592   -2.18077
 26 Sn    0.00000   -0.00055    1.62419
 27 O    -2.41253   -0.02533   -0.79402
 28 O     2.41253   -0.02533   -0.79402
 29 O    -0.00000    0.00152   -0.22750
 30 O    -0.00000    0.00180    0.16515
 31 Sn   -0.00000    0.02287    0.98650
 32 Sn    0.00000   -0.02277    0.66707
 33 O    -0.95472    0.03078   -0.09166
 34 O     0.95472    0.03078   -0.09166
 35 O    -0.00000    0.00949   -0.56511
 36 O     0.00000   -0.00241   -0.00729
 37 Sn   -0.00000    0.00891   -0.00993
 38 Sn   -0.00000    0.01584   -0.00465
 39 O     0.01261   -0.00506    0.00184
 40 O    -0.01261   -0.00506    0.00184
 41 O    -0.00000    0.00106    0.02641
 42 O    -0.00000    0.00108   -0.01196
 43 Sn    0.00000   -0.00195   -0.01195
 44 Sn    0.00000   -0.08453   -0.11560
 45 O    -0.07121    0.05403   -0.01264
 46 O     0.07121    0.05403   -0.01264
 47 O     0.00000   -0.02148   -0.02562
 48 O     0.00000   -0.00172    1.33998
 49 Sn   -0.00000    0.00453   -2.18248
 50 Sn    0.00000   -0.01338    1.64741
 51 O    -2.41234    0.02556   -0.79366
 52 O     2.41234    0.02556   -0.79366
 53 O    -0.00000    0.01441   -0.16015
 54 O    -0.00000    0.01243    0.13815
 55 Sn    0.00000   -0.02230    0.98928
 56 Sn    0.00000   -0.10480    0.45744
 57 O    -0.96252   -0.03271   -0.07871
 58 O     0.96252   -0.03271   -0.07871
 59 O    -0.00000    0.01095   -0.57829
 60 O     0.00000   -0.00097    0.00572
 61 Sn   -0.00000    0.00078   -0.01623
 62 Sn    0.00000   -0.01480   -0.01772
 63 O     0.00002    0.00188    0.00664
 64 O    -0.00002    0.00188    0.00664
 65 O    -0.00000    0.01020    0.05853
 66 O    -0.00000    0.01084   -0.00440
 67 Sn    0.00000   -0.01938    0.06660
 68 Sn    0.00000   -0.05154   -0.01974
 69 O     0.02719    0.03664   -0.07004
 70 O    -0.02719    0.03664   -0.07004
 71 O    -0.00000    0.00537   -0.03821
 72 N     0.00000   -0.48666    0.18572
 73 N    -0.00000    0.07180    0.17882
 74 O     0.00000   -0.06055    0.13870
 75 O    -0.00000    0.10083   -0.21511

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    2.830557   25.041206    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.107696   26.147746    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.471386   27.274715    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.107776   24.458784    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.91   +inf  -457.820585    3      1      
iter:   2  00:16:25  -3.42  -3.00  -457.943247    4      1      
iter:   3  00:18:24  -3.93  -2.80  -457.835149    5      1      
iter:   4  00:20:24  -4.27  -3.33  -457.824876    4      1      
iter:   5  00:22:24  -4.24  -3.68  -457.820559    4      1      
iter:   6  00:24:23  -4.82  -3.62  -457.823224    3      1      
iter:   7  00:26:21  -5.33  -4.12  -457.822184    3      1      
iter:   8  00:28:20  -5.72  -4.13  -457.823515    3      1      
iter:   9  00:30:20  -5.78  -4.22  -457.822895    3      1      
iter:  10  00:32:19  -5.86  -4.41  -457.822836    2      1      
iter:  11  00:34:19  -6.02  -4.53  -457.822728    2      1      
iter:  12  00:36:18  -6.47  -4.64  -457.822588    2      1      
iter:  13  00:38:17  -7.00  -4.73  -457.822699    2      1      
iter:  14  00:40:16  -7.21  -4.81  -457.822559    2      1      
iter:  15  00:42:15  -7.13  -4.85  -457.822704    2      1      
iter:  16  00:44:14  -7.35  -5.08  -457.822755    2      1      
iter:  17  00:46:01  -7.69  -5.16  -457.822735    2      1      

Converged after 17 iterations.

Dipole moment: (-61.813307, -42.740957, -0.465162) |e|*Ang

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

Kinetic:       +816.957555
Potential:     -771.618975
External:        +0.000000
XC:            -522.771791
Entropy (-ST):   -0.539453
Local:          +19.880203
--------------------------
Free energy:   -458.092462
Extrapolated:  -457.822735

Fermi level: -6.90306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.03126    0.17395
  0   322     -6.95390    0.13876
  0   323     -6.94293    0.13297
  0   324     -6.76250    0.04376

  1   321     -7.04409    0.35725
  1   322     -6.95386    0.27748
  1   323     -6.94257    0.26556
  1   324     -6.42688    0.00377



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33916
  1 Sn   -0.00000    0.00140   -2.22715
  2 Sn   -0.00000    0.01378    1.64887
  3 O    -2.39044   -0.00032   -0.77410
  4 O     2.39044   -0.00032   -0.77410
  5 O     0.00000   -0.01526   -0.16384
  6 O     0.00000   -0.01489    0.13865
  7 Sn    0.00000   -0.00225    0.95364
  8 Sn   -0.00000    0.13735    0.50448
  9 O    -0.91771    0.01562   -0.03578
 10 O     0.91771    0.01562   -0.03578
 11 O    -0.00000    0.01784   -0.56524
 12 O    -0.00000    0.00312    0.01731
 13 Sn   -0.00000    0.00798   -0.01598
 14 Sn   -0.00000    0.00808    0.02228
 15 O     0.00729    0.00112   -0.00117
 16 O    -0.00729    0.00112   -0.00117
 17 O     0.00000   -0.00907    0.03018
 18 O     0.00000   -0.01603   -0.00786
 19 Sn   -0.00000    0.04456    0.08326
 20 Sn   -0.00000    0.14438   -0.41863
 21 O    -0.07742    0.07003    0.10955
 22 O     0.07742    0.07003    0.10955
 23 O    -0.00000    0.00565   -0.01611
 24 O    -0.00000    0.00004    1.29605
 25 Sn    0.00000   -0.00593   -2.18039
 26 Sn    0.00000   -0.00055    1.62403
 27 O    -2.41264   -0.02533   -0.79410
 28 O     2.41264   -0.02533   -0.79410
 29 O    -0.00000    0.00151   -0.22746
 30 O    -0.00000    0.00180    0.16530
 31 Sn   -0.00000    0.02287    0.98607
 32 Sn    0.00000   -0.02274    0.66650
 33 O    -0.95478    0.03078   -0.09156
 34 O     0.95478    0.03078   -0.09156
 35 O    -0.00000    0.00945   -0.56481
 36 O     0.00000   -0.00243   -0.00681
 37 Sn   -0.00000    0.00893   -0.01136
 38 Sn   -0.00000    0.01602   -0.00525
 39 O     0.01282   -0.00504    0.00214
 40 O    -0.01282   -0.00504    0.00214
 41 O    -0.00000    0.00054    0.02805
 42 O     0.00000    0.00003   -0.01142
 43 Sn    0.00000   -0.00149   -0.00827
 44 Sn    0.00000   -0.07263   -0.05418
 45 O    -0.08041    0.06050   -0.00277
 46 O     0.08041    0.06050   -0.00277
 47 O     0.00000   -0.02189   -0.02709
 48 O     0.00000   -0.00170    1.34007
 49 Sn   -0.00000    0.00454   -2.18210
 50 Sn    0.00000   -0.01338    1.64727
 51 O    -2.41245    0.02556   -0.79374
 52 O     2.41245    0.02556   -0.79374
 53 O    -0.00000    0.01441   -0.16014
 54 O    -0.00000    0.01243    0.13830
 55 Sn    0.00000   -0.02229    0.98887
 56 Sn    0.00000   -0.10481    0.45701
 57 O    -0.96256   -0.03273   -0.07863
 58 O     0.96256   -0.03273   -0.07863
 59 O    -0.00000    0.01096   -0.57802
 60 O     0.00000   -0.00098    0.00601
 61 Sn   -0.00000    0.00128   -0.01714
 62 Sn    0.00000   -0.01481   -0.01810
 63 O     0.00016    0.00174    0.00677
 64 O    -0.00016    0.00174    0.00677
 65 O    -0.00000    0.00997    0.05871
 66 O    -0.00000    0.01073   -0.00485
 67 Sn    0.00000   -0.01972    0.06889
 68 Sn    0.00000   -0.05149   -0.01699
 69 O     0.02834    0.03480   -0.07334
 70 O    -0.02834    0.03480   -0.07334
 71 O    -0.00000    0.00524   -0.04004
 72 N     0.00000   -0.48752    0.22094
 73 N    -0.00000    0.08995    0.16431
 74 O     0.00000   -0.08955    0.06383
 75 O    -0.00000    0.11583   -0.25901

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    2.823633   25.054984    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.109644   26.160138    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.486144   27.284509    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.116527   24.461558    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.72   +inf  -457.830112    4      1      
iter:   2  00:51:58  -3.30  -2.97  -457.958680    4      1      
iter:   3  00:53:57  -3.77  -2.77  -457.841244    5      1      
iter:   4  00:55:58  -4.07  -3.33  -457.829520    4      1      
iter:   5  00:57:57  -4.11  -3.64  -457.827278    4      1      
iter:   6  00:59:56  -4.76  -3.65  -457.829467    3      1      
iter:   7  01:01:55  -5.22  -4.07  -457.828618    3      1      
iter:   8  01:03:55  -5.38  -4.13  -457.830822    3      1      
iter:   9  01:05:53  -5.57  -4.05  -457.829250    3      1      
iter:  10  01:07:52  -5.81  -4.35  -457.828852    3      1      
iter:  11  01:09:51  -5.97  -4.52  -457.828886    2      1      
iter:  12  01:11:50  -6.67  -4.67  -457.828909    2      1      
iter:  13  01:13:49  -6.82  -4.71  -457.828990    2      1      
iter:  14  01:15:47  -7.05  -5.02  -457.829074    2      1      
iter:  15  01:17:46  -7.90  -5.05  -457.828879    2      1      

Converged after 15 iterations.

Dipole moment: (-61.813440, -42.737611, -0.477106) |e|*Ang

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

Kinetic:       +816.414182
Potential:     -771.204025
External:        +0.000000
XC:            -522.650583
Entropy (-ST):   -0.540725
Local:          +19.881910
--------------------------
Free energy:   -458.099242
Extrapolated:  -457.828879

Fermi level: -6.91336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04152    0.17393
  0   322     -6.96688    0.14015
  0   323     -6.95113    0.13184
  0   324     -6.77244    0.04364

  1   321     -7.05416    0.35708
  1   322     -6.96691    0.28033
  1   323     -6.95084    0.26338
  1   324     -6.43679    0.00375



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33955
  1 Sn   -0.00000    0.00140   -2.22817
  2 Sn   -0.00000    0.01378    1.64884
  3 O    -2.39011   -0.00032   -0.77421
  4 O     2.39011   -0.00032   -0.77421
  5 O     0.00000   -0.01526   -0.16377
  6 O     0.00000   -0.01489    0.13897
  7 Sn    0.00000   -0.00226    0.95328
  8 Sn   -0.00000    0.13732    0.50385
  9 O    -0.91772    0.01565   -0.03558
 10 O     0.91772    0.01565   -0.03558
 11 O    -0.00000    0.01788   -0.56486
 12 O    -0.00000    0.00317    0.01781
 13 Sn   -0.00000    0.00751   -0.01636
 14 Sn   -0.00000    0.00786    0.02179
 15 O     0.00738    0.00124   -0.00097
 16 O    -0.00738    0.00124   -0.00097
 17 O     0.00000   -0.00830    0.03124
 18 O     0.00000   -0.01492   -0.00794
 19 Sn   -0.00000    0.04428    0.08437
 20 Sn   -0.00000    0.13993   -0.41434
 21 O    -0.07686    0.07037    0.10775
 22 O     0.07686    0.07037    0.10775
 23 O    -0.00000    0.00627   -0.01915
 24 O    -0.00000    0.00004    1.29644
 25 Sn    0.00000   -0.00592   -2.18142
 26 Sn    0.00000   -0.00055    1.62401
 27 O    -2.41231   -0.02534   -0.79420
 28 O     2.41231   -0.02534   -0.79420
 29 O    -0.00000    0.00151   -0.22741
 30 O    -0.00000    0.00179    0.16562
 31 Sn   -0.00000    0.02288    0.98566
 32 Sn    0.00000   -0.02270    0.66588
 33 O    -0.95480    0.03078   -0.09136
 34 O     0.95480    0.03078   -0.09136
 35 O    -0.00000    0.00942   -0.56445
 36 O     0.00000   -0.00246   -0.00627
 37 Sn   -0.00000    0.00895   -0.01241
 38 Sn   -0.00000    0.01621   -0.00565
 39 O     0.01295   -0.00498    0.00252
 40 O    -0.01295   -0.00498    0.00252
 41 O     0.00000   -0.00001    0.02919
 42 O     0.00000   -0.00093   -0.01117
 43 Sn    0.00000   -0.00128   -0.00386
 44 Sn    0.00000   -0.06901    0.00454
 45 O    -0.08817    0.06454    0.00645
 46 O     0.08817    0.06454    0.00645
 47 O     0.00000   -0.02228   -0.02848
 48 O     0.00000   -0.00171    1.34045
 49 Sn   -0.00000    0.00453   -2.18312
 50 Sn    0.00000   -0.01339    1.64724
 51 O    -2.41212    0.02556   -0.79385
 52 O     2.41212    0.02556   -0.79385
 53 O    -0.00000    0.01441   -0.16008
 54 O    -0.00000    0.01244    0.13861
 55 Sn    0.00000   -0.02229    0.98850
 56 Sn    0.00000   -0.10481    0.45650
 57 O    -0.96256   -0.03276   -0.07844
 58 O     0.96256   -0.03276   -0.07844
 59 O    -0.00000    0.01095   -0.57766
 60 O     0.00000   -0.00100    0.00623
 61 Sn   -0.00000    0.00176   -0.01768
 62 Sn    0.00000   -0.01477   -0.01826
 63 O     0.00023    0.00155    0.00700
 64 O    -0.00023    0.00155    0.00700
 65 O    -0.00000    0.00981    0.05846
 66 O    -0.00000    0.01074   -0.00526
 67 Sn    0.00000   -0.01927    0.06964
 68 Sn    0.00000   -0.05026   -0.01581
 69 O     0.03170    0.03466   -0.07859
 70 O    -0.03170    0.03466   -0.07859
 71 O    -0.00000    0.00505   -0.04174
 72 N     0.00000   -0.40582    0.30649
 73 N    -0.00000    0.14676    0.14971
 74 O     0.00000   -0.16873   -0.07352
 75 O    -0.00000    0.06233   -0.30791

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    2.822081   25.065181    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.110117   26.171420    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.489700   27.296088    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.125995   24.461982    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.98   +inf  -457.830579    4      1      
iter:   2  01:29:31  -3.66  -3.21  -457.885320    4      1      
iter:   3  01:31:30  -4.20  -3.02  -457.837915    4      1      
iter:   4  01:33:28  -4.21  -3.56  -457.830694    4      1      
iter:   5  01:35:28  -4.48  -3.53  -457.833403    3      1      
iter:   6  01:37:28  -5.32  -4.02  -457.833953    3      1      
iter:   7  01:39:27  -5.56  -4.14  -457.833945    3      1      
iter:   8  01:41:26  -5.77  -4.30  -457.833758    3      1      
iter:   9  01:43:25  -5.89  -4.37  -457.833338    3      1      
iter:  10  01:45:24  -6.24  -4.58  -457.833562    2      1      
iter:  11  01:47:24  -6.41  -4.70  -457.833269    2      1      
iter:  12  01:49:23  -6.97  -4.72  -457.833410    2      1      
iter:  13  01:51:22  -7.28  -4.83  -457.833528    2      1      
iter:  14  01:53:21  -7.45  -4.97  -457.833468    2      1      

Converged after 14 iterations.

Dipole moment: (-61.813542, -42.735852, -0.484775) |e|*Ang

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

Kinetic:       +815.948600
Potential:     -770.852073
External:        +0.000000
XC:            -522.540837
Entropy (-ST):   -0.540999
Local:          +19.881342
--------------------------
Free energy:   -458.103968
Extrapolated:  -457.833468

Fermi level: -6.91944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04778    0.17401
  0   322     -6.97445    0.14092
  0   323     -6.95574    0.13106
  0   324     -6.77872    0.04371

  1   321     -7.06027    0.35712
  1   322     -6.97449    0.28189
  1   323     -6.95551    0.26188
  1   324     -6.44304    0.00376



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34003
  1 Sn   -0.00000    0.00140   -2.22806
  2 Sn   -0.00000    0.01378    1.64858
  3 O    -2.39009   -0.00032   -0.77406
  4 O     2.39009   -0.00032   -0.77406
  5 O     0.00000   -0.01526   -0.16373
  6 O     0.00000   -0.01488    0.13906
  7 Sn    0.00000   -0.00227    0.95306
  8 Sn   -0.00000    0.13730    0.50359
  9 O    -0.91775    0.01566   -0.03550
 10 O     0.91775    0.01566   -0.03550
 11 O    -0.00000    0.01788   -0.56476
 12 O    -0.00000    0.00317    0.01809
 13 Sn   -0.00000    0.00726   -0.01673
 14 Sn   -0.00000    0.00776    0.02147
 15 O     0.00745    0.00126   -0.00084
 16 O    -0.00745    0.00126   -0.00084
 17 O     0.00000   -0.00779    0.03208
 18 O     0.00000   -0.01419   -0.00826
 19 Sn   -0.00000    0.04437    0.08655
 20 Sn   -0.00000    0.13569   -0.41242
 21 O    -0.07682    0.07068    0.10681
 22 O     0.07682    0.07068    0.10681
 23 O    -0.00000    0.00680   -0.02062
 24 O    -0.00000    0.00004    1.29691
 25 Sn    0.00000   -0.00592   -2.18131
 26 Sn    0.00000   -0.00055    1.62373
 27 O    -2.41229   -0.02534   -0.79406
 28 O     2.41229   -0.02534   -0.79406
 29 O    -0.00000    0.00151   -0.22735
 30 O    -0.00000    0.00179    0.16571
 31 Sn   -0.00000    0.02288    0.98546
 32 Sn    0.00000   -0.02268    0.66557
 33 O    -0.95485    0.03078   -0.09127
 34 O     0.95485    0.03078   -0.09127
 35 O    -0.00000    0.00940   -0.56435
 36 O     0.00000   -0.00246   -0.00603
 37 Sn   -0.00000    0.00885   -0.01314
 38 Sn   -0.00000    0.01631   -0.00605
 39 O     0.01311   -0.00495    0.00271
 40 O    -0.01311   -0.00495    0.00271
 41 O     0.00000   -0.00023    0.03031
 42 O     0.00000   -0.00155   -0.01111
 43 Sn    0.00000   -0.00107    0.00032
 44 Sn    0.00000   -0.06643    0.02369
 45 O    -0.09414    0.06742    0.01373
 46 O     0.09414    0.06742    0.01373
 47 O     0.00000   -0.02269   -0.02881
 48 O     0.00000   -0.00170    1.34093
 49 Sn   -0.00000    0.00453   -2.18300
 50 Sn    0.00000   -0.01338    1.64697
 51 O    -2.41210    0.02556   -0.79371
 52 O     2.41210    0.02556   -0.79371
 53 O    -0.00000    0.01442   -0.16003
 54 O    -0.00000    0.01244    0.13869
 55 Sn    0.00000   -0.02228    0.98831
 56 Sn    0.00000   -0.10482    0.45630
 57 O    -0.96259   -0.03277   -0.07836
 58 O     0.96259   -0.03277   -0.07836
 59 O    -0.00000    0.01096   -0.57756
 60 O     0.00000   -0.00100    0.00634
 61 Sn   -0.00000    0.00216   -0.01809
 62 Sn    0.00000   -0.01477   -0.01864
 63 O     0.00033    0.00149    0.00715
 64 O    -0.00033    0.00149    0.00715
 65 O    -0.00000    0.00955    0.05837
 66 O    -0.00000    0.01062   -0.00582
 67 Sn    0.00000   -0.01933    0.07166
 68 Sn    0.00000   -0.04995   -0.01255
 69 O     0.03537    0.03650   -0.08359
 70 O    -0.03537    0.03650   -0.08359
 71 O    -0.00000    0.00517   -0.04267
 72 N     0.00000   -0.38053    0.52927
 73 N    -0.00000    0.13485    0.02843
 74 O     0.00000   -0.18390   -0.06246
 75 O     0.00000   -0.01899   -0.31199

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    2.821103   25.075954    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.111384   26.181728    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.491901   27.308378    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.134929   24.461274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.98   +inf  -457.838032    4      1      
iter:   2  02:04:56  -3.68  -3.21  -457.889674    4      1      
iter:   3  02:06:55  -4.19  -3.02  -457.842866    4      1      
iter:   4  02:08:54  -4.05  -3.62  -457.835649    4      1      
iter:   5  02:10:53  -4.37  -3.48  -457.839062    3      1      
iter:   6  02:12:53  -5.26  -4.04  -457.839418    3      1      
iter:   7  02:14:52  -5.58  -4.18  -457.839522    3      1      
iter:   8  02:16:51  -5.64  -4.31  -457.839227    3      1      
iter:   9  02:18:50  -5.81  -4.42  -457.838956    3      1      
iter:  10  02:20:50  -6.04  -4.59  -457.838956    2      1      
iter:  11  02:22:48  -6.68  -4.73  -457.838952    2      1      
iter:  12  02:24:47  -6.96  -4.79  -457.839041    3      1      
iter:  13  02:26:47  -7.36  -5.06  -457.838980    1      1      
iter:  14  02:28:46  -7.44  -5.13  -457.839080    2      1      

Converged after 14 iterations.

Dipole moment: (-61.813639, -42.733963, -0.494919) |e|*Ang

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

Kinetic:       +815.660796
Potential:     -770.644942
External:        +0.000000
XC:            -522.463634
Entropy (-ST):   -0.541412
Local:          +19.879405
--------------------------
Free energy:   -458.109786
Extrapolated:  -457.839080

Fermi level: -6.92749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05597    0.17406
  0   322     -6.98422    0.14181
  0   323     -6.96231    0.13026
  0   324     -6.78708    0.04381

  1   321     -7.06823    0.35704
  1   322     -6.98423    0.28363
  1   323     -6.96214    0.26034
  1   324     -6.45141    0.00377



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34024
  1 Sn   -0.00000    0.00140   -2.22793
  2 Sn   -0.00000    0.01378    1.64841
  3 O    -2.39007   -0.00032   -0.77353
  4 O     2.39007   -0.00032   -0.77353
  5 O     0.00000   -0.01526   -0.16326
  6 O     0.00000   -0.01488    0.13939
  7 Sn    0.00000   -0.00228    0.95286
  8 Sn   -0.00000    0.13727    0.50332
  9 O    -0.91770    0.01568   -0.03540
 10 O     0.91770    0.01568   -0.03540
 11 O    -0.00000    0.01789   -0.56449
 12 O    -0.00000    0.00318    0.01837
 13 Sn   -0.00000    0.00711   -0.01694
 14 Sn   -0.00000    0.00765    0.02098
 15 O     0.00753    0.00126   -0.00078
 16 O    -0.00753    0.00126   -0.00078
 17 O     0.00000   -0.00736    0.03260
 18 O     0.00000   -0.01340   -0.00877
 19 Sn   -0.00000    0.04440    0.08875
 20 Sn   -0.00000    0.13159   -0.41272
 21 O    -0.07691    0.07086    0.10656
 22 O     0.07691    0.07086    0.10656
 23 O    -0.00000    0.00696   -0.02236
 24 O    -0.00000    0.00004    1.29712
 25 Sn    0.00000   -0.00593   -2.18119
 26 Sn    0.00000   -0.00055    1.62357
 27 O    -2.41227   -0.02533   -0.79353
 28 O     2.41227   -0.02533   -0.79353
 29 O    -0.00000    0.00150   -0.22689
 30 O    -0.00000    0.00178    0.16604
 31 Sn   -0.00000    0.02288    0.98522
 32 Sn    0.00000   -0.02267    0.66528
 33 O    -0.95482    0.03078   -0.09116
 34 O     0.95482    0.03078   -0.09116
 35 O    -0.00000    0.00939   -0.56408
 36 O     0.00000   -0.00244   -0.00569
 37 Sn   -0.00000    0.00870   -0.01397
 38 Sn   -0.00000    0.01640   -0.00675
 39 O     0.01325   -0.00490    0.00281
 40 O    -0.01325   -0.00490    0.00281
 41 O     0.00000   -0.00040    0.03119
 42 O     0.00000   -0.00224   -0.01146
 43 Sn    0.00000   -0.00155    0.00208
 44 Sn    0.00000   -0.06245    0.03027
 45 O    -0.09851    0.06825    0.01967
 46 O     0.09851    0.06825    0.01967
 47 O     0.00000   -0.02267   -0.02949
 48 O     0.00000   -0.00170    1.34114
 49 Sn   -0.00000    0.00454   -2.18288
 50 Sn    0.00000   -0.01339    1.64681
 51 O    -2.41208    0.02555   -0.79318
 52 O     2.41208    0.02555   -0.79318
 53 O    -0.00000    0.01442   -0.15957
 54 O    -0.00000    0.01244    0.13902
 55 Sn    0.00000   -0.02228    0.98808
 56 Sn    0.00000   -0.10481    0.45607
 57 O    -0.96255   -0.03279   -0.07826
 58 O     0.96255   -0.03279   -0.07826
 59 O    -0.00000    0.01096   -0.57729
 60 O     0.00000   -0.00102    0.00645
 61 Sn   -0.00000    0.00249   -0.01836
 62 Sn    0.00000   -0.01475   -0.01927
 63 O     0.00041    0.00142    0.00721
 64 O    -0.00041    0.00142    0.00721
 65 O    -0.00000    0.00929    0.05793
 66 O    -0.00000    0.01052   -0.00658
 67 Sn    0.00000   -0.01882    0.07438
 68 Sn    0.00000   -0.05066   -0.00743
 69 O     0.03920    0.03975   -0.08807
 70 O    -0.03920    0.03975   -0.08807
 71 O    -0.00000    0.00517   -0.04353
 72 N     0.00000   -0.37588    0.54860
 73 N    -0.00000    0.18484    0.18231
 74 O     0.00000   -0.24711   -0.20512
 75 O    -0.00000    0.03231   -0.31561

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    2.829692   25.081559    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.110618   26.191573    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.477016   27.323278    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.147143   24.458646    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.74   +inf  -457.834907    3      1      
iter:   2  02:39:59  -3.42  -3.19  -457.909431    4      1      
iter:   3  02:41:57  -3.96  -2.95  -457.848840    4      1      
iter:   4  02:43:57  -4.32  -3.47  -457.843101    3      1      
iter:   5  02:45:55  -4.31  -3.81  -457.840407    4      1      
iter:   6  02:47:54  -4.91  -3.82  -457.842555    3      1      
iter:   7  02:49:53  -5.37  -4.08  -457.841411    3      1      
iter:   8  02:51:52  -5.60  -4.19  -457.842429    2      1      
iter:   9  02:53:52  -5.64  -4.28  -457.841783    3      1      
iter:  10  02:55:51  -5.98  -4.41  -457.841813    2      1      
iter:  11  02:57:50  -6.27  -4.54  -457.841640    2      1      
iter:  12  02:59:49  -6.73  -4.72  -457.841507    2      1      
iter:  13  03:01:48  -6.97  -4.72  -457.841929    3      1      
iter:  14  03:03:47  -7.13  -4.73  -457.841668    2      1      
iter:  15  03:05:46  -7.41  -5.00  -457.841717    2      1      

Converged after 15 iterations.

Dipole moment: (-61.813766, -42.734279, -0.495225) |e|*Ang

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

Kinetic:       +815.407077
Potential:     -770.456413
External:        +0.000000
XC:            -522.399016
Entropy (-ST):   -0.541370
Local:          +19.877321
--------------------------
Free energy:   -458.112402
Extrapolated:  -457.841717

Fermi level: -6.92792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05687    0.17424
  0   322     -6.98532    0.14215
  0   323     -6.96259    0.13018
  0   324     -6.78745    0.04380

  1   321     -7.06895    0.35725
  1   322     -6.98523    0.28421
  1   323     -6.96246    0.26023
  1   324     -6.45178    0.00377



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33986
  1 Sn   -0.00000    0.00140   -2.22834
  2 Sn   -0.00000    0.01378    1.64783
  3 O    -2.39012   -0.00032   -0.77350
  4 O     2.39012   -0.00032   -0.77350
  5 O     0.00000   -0.01526   -0.16290
  6 O     0.00000   -0.01487    0.13969
  7 Sn    0.00000   -0.00228    0.95245
  8 Sn   -0.00000    0.13727    0.50286
  9 O    -0.91769    0.01568   -0.03530
 10 O     0.91769    0.01568   -0.03530
 11 O    -0.00000    0.01789   -0.56421
 12 O    -0.00000    0.00316    0.01875
 13 Sn   -0.00000    0.00718   -0.01779
 14 Sn   -0.00000    0.00769    0.02072
 15 O     0.00767    0.00113   -0.00069
 16 O    -0.00767    0.00113   -0.00069
 17 O     0.00000   -0.00714    0.03358
 18 O     0.00000   -0.01302   -0.00916
 19 Sn   -0.00000    0.04478    0.09083
 20 Sn   -0.00000    0.12879   -0.41678
 21 O    -0.07740    0.07121    0.10675
 22 O     0.07740    0.07121    0.10675
 23 O    -0.00000    0.00707   -0.02257
 24 O    -0.00000    0.00004    1.29675
 25 Sn    0.00000   -0.00593   -2.18160
 26 Sn    0.00000   -0.00055    1.62299
 27 O    -2.41232   -0.02533   -0.79349
 28 O     2.41232   -0.02533   -0.79349
 29 O    -0.00000    0.00151   -0.22652
 30 O    -0.00000    0.00178    0.16634
 31 Sn   -0.00000    0.02288    0.98482
 32 Sn    0.00000   -0.02267    0.66478
 33 O    -0.95482    0.03078   -0.09105
 34 O     0.95482    0.03078   -0.09105
 35 O    -0.00000    0.00940   -0.56381
 36 O     0.00000   -0.00241   -0.00529
 37 Sn   -0.00000    0.00851   -0.01489
 38 Sn   -0.00000    0.01635   -0.00736
 39 O     0.01346   -0.00483    0.00290
 40 O    -0.01346   -0.00483    0.00290
 41 O     0.00000   -0.00033    0.03248
 42 O     0.00000   -0.00253   -0.01181
 43 Sn    0.00000   -0.00140    0.00441
 44 Sn    0.00000   -0.06623    0.01545
 45 O    -0.10292    0.07027    0.02414
 46 O     0.10292    0.07027    0.02414
 47 O     0.00000   -0.02307   -0.03055
 48 O     0.00000   -0.00171    1.34076
 49 Sn   -0.00000    0.00454   -2.18330
 50 Sn    0.00000   -0.01338    1.64623
 51 O    -2.41213    0.02555   -0.79314
 52 O     2.41213    0.02555   -0.79314
 53 O    -0.00000    0.01442   -0.15920
 54 O    -0.00000    0.01243    0.13932
 55 Sn    0.00000   -0.02228    0.98767
 56 Sn    0.00000   -0.10480    0.45561
 57 O    -0.96254   -0.03279   -0.07816
 58 O     0.96254   -0.03279   -0.07816
 59 O    -0.00000    0.01096   -0.57700
 60 O     0.00000   -0.00102    0.00680
 61 Sn   -0.00000    0.00266   -0.01928
 62 Sn    0.00000   -0.01474   -0.02027
 63 O     0.00056    0.00146    0.00739
 64 O    -0.00056    0.00146    0.00739
 65 O    -0.00000    0.00895    0.05830
 66 O    -0.00000    0.01027   -0.00725
 67 Sn    0.00000   -0.01904    0.07715
 68 Sn    0.00000   -0.05080   -0.00484
 69 O     0.04454    0.04477   -0.09543
 70 O    -0.04454    0.04477   -0.09543
 71 O    -0.00000    0.00553   -0.04413
 72 N     0.00000   -0.29344    0.74249
 73 N    -0.00000    0.16392   -0.00069
 74 O     0.00000   -0.23652   -0.27548
 75 O    -0.00000    0.05061   -0.29435

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    2.835361   25.089688    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.115371   26.196762    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.465231   27.331659    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.153768   24.450688    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.93   +inf  -457.925755    4      1      
iter:   2  03:15:07  -3.29  -2.90  -457.933130    6      1      
iter:   3  03:17:07  -3.69  -2.63  -457.862156    4      1      
iter:   4  03:19:07  -4.31  -3.24  -457.852017    4      1      
iter:   5  03:21:06  -4.47  -3.52  -457.848187    3      1      
iter:   6  03:23:05  -4.56  -3.70  -457.849614    3      1      
iter:   7  03:25:04  -5.07  -3.97  -457.848157    3      1      
iter:   8  03:27:04  -5.29  -4.06  -457.847897    2      1      
iter:   9  03:29:04  -5.48  -4.15  -457.847613    3      1      
iter:  10  03:31:03  -5.68  -4.30  -457.847487    3      1      
iter:  11  03:33:02  -5.88  -4.36  -457.847860    3      1      
iter:  12  03:35:02  -6.73  -4.64  -457.847820    2      1      
iter:  13  03:37:01  -6.53  -4.69  -457.848092    3      1      
iter:  14  03:39:00  -7.04  -4.91  -457.847787    2      1      
iter:  15  03:40:59  -7.23  -4.96  -457.847928    2      1      
iter:  16  03:42:58  -7.64  -5.08  -457.847888    2      1      

Converged after 16 iterations.

Dipole moment: (-61.813628, -42.733553, -0.496527) |e|*Ang

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

Kinetic:       +816.331798
Potential:     -771.203349
External:        +0.000000
XC:            -522.585386
Entropy (-ST):   -0.541439
Local:          +19.879768
--------------------------
Free energy:   -458.118607
Extrapolated:  -457.847888

Fermi level: -6.92891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05754    0.17411
  0   322     -6.98685    0.14243
  0   323     -6.96388    0.13034
  0   324     -6.78833    0.04376

  1   321     -7.06962    0.35702
  1   322     -6.98661    0.28461
  1   323     -6.96378    0.26057
  1   324     -6.45270    0.00377



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33929
  1 Sn   -0.00000    0.00140   -2.22846
  2 Sn   -0.00000    0.01379    1.64803
  3 O    -2.38988   -0.00032   -0.77408
  4 O     2.38988   -0.00032   -0.77408
  5 O     0.00000   -0.01525   -0.16365
  6 O     0.00000   -0.01488    0.13914
  7 Sn    0.00000   -0.00226    0.95232
  8 Sn   -0.00000    0.13730    0.50294
  9 O    -0.91771    0.01565   -0.03549
 10 O     0.91771    0.01565   -0.03549
 11 O    -0.00000    0.01785   -0.56425
 12 O    -0.00000    0.00315    0.01854
 13 Sn   -0.00000    0.00755   -0.01756
 14 Sn   -0.00000    0.00786    0.02092
 15 O     0.00751    0.00092   -0.00046
 16 O    -0.00751    0.00092   -0.00046
 17 O     0.00000   -0.00752    0.03341
 18 O     0.00000   -0.01365   -0.00851
 19 Sn   -0.00000    0.04660    0.09285
 20 Sn   -0.00000    0.13206   -0.41675
 21 O    -0.07740    0.07179    0.10861
 22 O     0.07740    0.07179    0.10861
 23 O    -0.00000    0.00727   -0.02031
 24 O    -0.00000    0.00004    1.29618
 25 Sn    0.00000   -0.00593   -2.18170
 26 Sn    0.00000   -0.00055    1.62319
 27 O    -2.41208   -0.02533   -0.79408
 28 O     2.41208   -0.02533   -0.79408
 29 O    -0.00000    0.00151   -0.22726
 30 O    -0.00000    0.00179    0.16579
 31 Sn   -0.00000    0.02289    0.98476
 32 Sn    0.00000   -0.02270    0.66474
 33 O    -0.95484    0.03079   -0.09123
 34 O     0.95484    0.03079   -0.09123
 35 O    -0.00000    0.00943   -0.56384
 36 O     0.00000   -0.00237   -0.00536
 37 Sn   -0.00000    0.00804   -0.01430
 38 Sn   -0.00000    0.01610   -0.00779
 39 O     0.01334   -0.00470    0.00308
 40 O    -0.01334   -0.00470    0.00308
 41 O    -0.00000    0.00007    0.03301
 42 O     0.00000   -0.00209   -0.01104
 43 Sn    0.00000   -0.00213    0.00636
 44 Sn    0.00000   -0.08602   -0.06917
 45 O    -0.10209    0.06592    0.02706
 46 O     0.10209    0.06592    0.02706
 47 O     0.00000   -0.02395   -0.02862
 48 O     0.00000   -0.00170    1.34019
 49 Sn   -0.00000    0.00455   -2.18340
 50 Sn    0.00000   -0.01339    1.64642
 51 O    -2.41189    0.02555   -0.79373
 52 O     2.41189    0.02555   -0.79373
 53 O    -0.00000    0.01441   -0.15996
 54 O    -0.00000    0.01244    0.13878
 55 Sn    0.00000   -0.02230    0.98759
 56 Sn    0.00000   -0.10480    0.45563
 57 O    -0.96258   -0.03277   -0.07833
 58 O     0.96258   -0.03277   -0.07833
 59 O    -0.00000    0.01095   -0.57701
 60 O     0.00000   -0.00105    0.00689
 61 Sn   -0.00000    0.00281   -0.01941
 62 Sn    0.00000   -0.01468   -0.02142
 63 O     0.00041    0.00154    0.00762
 64 O    -0.00041    0.00154    0.00762
 65 O    -0.00000    0.00872    0.05833
 66 O    -0.00000    0.01004   -0.00711
 67 Sn    0.00000   -0.01998    0.07980
 68 Sn    0.00000   -0.05211   -0.00041
 69 O     0.05150    0.05235   -0.10059
 70 O    -0.05150    0.05235   -0.10059
 71 O    -0.00000    0.00617   -0.04194
 72 N     0.00000   -0.31112    0.40771
 73 N    -0.00000    0.09976    0.15563
 74 O     0.00000   -0.08110   -0.15981
 75 O     0.00000   -0.00747   -0.18961

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    2.836727   25.088157    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.117408   26.195021    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.457960   27.332132    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.148370   24.444725    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.49   +inf  -457.879184    4      1      
iter:   2  03:51:31  -3.80  -3.18  -457.856199    5      1      
iter:   3  03:53:30  -4.12  -2.87  -457.852470    4      1      
iter:   4  03:55:29  -4.86  -3.61  -457.848770    3      1      
iter:   5  03:57:27  -5.07  -3.95  -457.847804    2      1      
iter:   6  03:59:27  -5.25  -4.08  -457.848459    3      1      
iter:   7  04:01:26  -5.73  -4.35  -457.848070    2      1      
iter:   8  04:03:25  -6.13  -4.42  -457.848315    3      1      
iter:   9  04:05:25  -6.10  -4.46  -457.847892    2      1      
iter:  10  04:07:25  -6.41  -4.65  -457.847851    2      1      
iter:  11  04:09:24  -6.76  -4.71  -457.848124    2      1      
iter:  12  04:11:23  -6.85  -4.77  -457.847971    2      1      
iter:  13  04:13:22  -7.59  -5.03  -457.848022    2      1      

Converged after 13 iterations.

Dipole moment: (-61.813425, -42.733116, -0.492614) |e|*Ang

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

Kinetic:       +816.718044
Potential:     -771.512982
External:        +0.000000
XC:            -522.660905
Entropy (-ST):   -0.541325
Local:          +19.878484
--------------------------
Free energy:   -458.118684
Extrapolated:  -457.848022

Fermi level: -6.92567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05389    0.17396
  0   322     -6.98284    0.14203
  0   323     -6.96163    0.13088
  0   324     -6.78510    0.04376

  1   321     -7.06606    0.35680
  1   322     -6.98254    0.28376
  1   323     -6.96150    0.26161
  1   324     -6.44951    0.00377



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33927
  1 Sn   -0.00000    0.00140   -2.22790
  2 Sn   -0.00000    0.01379    1.64796
  3 O    -2.39008   -0.00032   -0.77372
  4 O     2.39008   -0.00032   -0.77372
  5 O     0.00000   -0.01525   -0.16326
  6 O     0.00000   -0.01488    0.13929
  7 Sn    0.00000   -0.00225    0.95252
  8 Sn   -0.00000    0.13732    0.50323
  9 O    -0.91764    0.01562   -0.03557
 10 O     0.91764    0.01562   -0.03557
 11 O    -0.00000    0.01781   -0.56462
 12 O    -0.00000    0.00311    0.01788
 13 Sn   -0.00000    0.00794   -0.01690
 14 Sn   -0.00000    0.00812    0.02197
 15 O     0.00736    0.00078   -0.00091
 16 O    -0.00736    0.00078   -0.00091
 17 O     0.00000   -0.00810    0.03184
 18 O     0.00000   -0.01462   -0.00899
 19 Sn   -0.00000    0.04694    0.09146
 20 Sn   -0.00000    0.13540   -0.42089
 21 O    -0.07744    0.07141    0.10871
 22 O     0.07744    0.07141    0.10871
 23 O    -0.00000    0.00622   -0.01965
 24 O    -0.00000    0.00004    1.29615
 25 Sn    0.00000   -0.00593   -2.18114
 26 Sn    0.00000   -0.00055    1.62311
 27 O    -2.41228   -0.02533   -0.79372
 28 O     2.41228   -0.02533   -0.79372
 29 O    -0.00000    0.00152   -0.22687
 30 O    -0.00000    0.00179    0.16592
 31 Sn   -0.00000    0.02286    0.98501
 32 Sn    0.00000   -0.02272    0.66504
 33 O    -0.95474    0.03079   -0.09132
 34 O     0.95474    0.03079   -0.09132
 35 O    -0.00000    0.00947   -0.56418
 36 O     0.00000   -0.00233   -0.00596
 37 Sn   -0.00000    0.00788   -0.01284
 38 Sn   -0.00000    0.01591   -0.00699
 39 O     0.01321   -0.00474    0.00255
 40 O    -0.01321   -0.00474    0.00255
 41 O    -0.00000    0.00027    0.03194
 42 O     0.00000   -0.00155   -0.01158
 43 Sn    0.00000   -0.00390    0.00237
 44 Sn    0.00000   -0.09774   -0.16135
 45 O    -0.09558    0.05683    0.02043
 46 O     0.09558    0.05683    0.02043
 47 O     0.00000   -0.02299   -0.02808
 48 O     0.00000   -0.00169    1.34017
 49 Sn   -0.00000    0.00455   -2.18285
 50 Sn    0.00000   -0.01339    1.64635
 51 O    -2.41209    0.02555   -0.79337
 52 O     2.41209    0.02555   -0.79337
 53 O    -0.00000    0.01440   -0.15956
 54 O    -0.00000    0.01243    0.13894
 55 Sn    0.00000   -0.02228    0.98780
 56 Sn    0.00000   -0.10478    0.45584
 57 O    -0.96250   -0.03274   -0.07840
 58 O     0.96250   -0.03274   -0.07840
 59 O    -0.00000    0.01096   -0.57735
 60 O     0.00000   -0.00104    0.00648
 61 Sn   -0.00000    0.00257   -0.01865
 62 Sn    0.00000   -0.01475   -0.02091
 63 O     0.00028    0.00170    0.00715
 64 O    -0.00028    0.00170    0.00715
 65 O    -0.00000    0.00883    0.05749
 66 O    -0.00000    0.01018   -0.00750
 67 Sn    0.00000   -0.01905    0.07874
 68 Sn    0.00000   -0.05346   -0.00053
 69 O     0.05429    0.05927   -0.10168
 70 O    -0.05429    0.05927   -0.10168
 71 O    -0.00000    0.00620   -0.04104
 72 N     0.00000   -0.28731    0.41949
 73 N    -0.00000    0.01083    0.11936
 74 O     0.00000   -0.04655   -0.10614
 75 O    -0.00000    0.04536   -0.09591

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    2.836287   25.090988    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.119685   26.195886    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.452807   27.333343    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.143508   24.439297    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.59   +inf  -457.901272    4      1      
iter:   2  04:22:59  -3.65  -3.03  -457.889529    5      1      
iter:   3  04:24:59  -3.94  -2.73  -457.857688    4      1      
iter:   4  04:27:16  -4.69  -3.42  -457.851502    3      1      
iter:   5  04:29:11  -4.90  -3.73  -457.849476    3      1      
iter:   6  04:31:07  -5.05  -3.93  -457.850039    3      1      
iter:   7  04:33:02  -5.44  -4.26  -457.849408    3      1      
iter:   8  04:34:59  -5.80  -4.32  -457.849416    3      1      
iter:   9  04:36:55  -6.03  -4.35  -457.849272    3      1      
iter:  10  04:38:50  -6.14  -4.49  -457.849132    3      1      
iter:  11  04:40:45  -6.41  -4.54  -457.849999    3      1      
iter:  12  04:42:41  -6.50  -4.53  -457.849437    2      1      
iter:  13  04:44:35  -7.12  -4.83  -457.849456    2      1      
iter:  14  04:46:23  -7.30  -4.95  -457.849453    2      1      
iter:  15  04:48:10  -7.56  -5.09  -457.849434    2      1      

Converged after 15 iterations.

Dipole moment: (-61.813157, -42.732360, -0.489066) |e|*Ang

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

Kinetic:       +817.354092
Potential:     -772.021866
External:        +0.000000
XC:            -522.789985
Entropy (-ST):   -0.541363
Local:          +19.879006
--------------------------
Free energy:   -458.120115
Extrapolated:  -457.849434

Fermi level: -6.92260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05030    0.17376
  0   322     -6.97945    0.14187
  0   323     -6.95909    0.13116
  0   324     -6.78210    0.04379

  1   321     -7.06254    0.35648
  1   322     -6.97910    0.28339
  1   323     -6.95894    0.26216
  1   324     -6.44654    0.00377



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33937
  1 Sn   -0.00000    0.00140   -2.22805
  2 Sn   -0.00000    0.01379    1.64767
  3 O    -2.39021   -0.00032   -0.77424
  4 O     2.39021   -0.00032   -0.77424
  5 O     0.00000   -0.01526   -0.16378
  6 O     0.00000   -0.01489    0.13890
  7 Sn    0.00000   -0.00223    0.95262
  8 Sn   -0.00000    0.13734    0.50361
  9 O    -0.91766    0.01560   -0.03574
 10 O     0.91766    0.01560   -0.03574
 11 O    -0.00000    0.01780   -0.56476
 12 O    -0.00000    0.00311    0.01744
 13 Sn   -0.00000    0.00827   -0.01601
 14 Sn   -0.00000    0.00818    0.02240
 15 O     0.00727    0.00067   -0.00083
 16 O    -0.00727    0.00067   -0.00083
 17 O     0.00000   -0.00872    0.03071
 18 O     0.00000   -0.01560   -0.00897
 19 Sn   -0.00000    0.04753    0.09063
 20 Sn   -0.00000    0.14096   -0.41942
 21 O    -0.07687    0.07122    0.10942
 22 O     0.07687    0.07122    0.10942
 23 O    -0.00000    0.00563   -0.01765
 24 O    -0.00000    0.00004    1.29626
 25 Sn    0.00000   -0.00593   -2.18128
 26 Sn    0.00000   -0.00055    1.62283
 27 O    -2.41241   -0.02533   -0.79423
 28 O     2.41241   -0.02533   -0.79423
 29 O    -0.00000    0.00152   -0.22739
 30 O    -0.00000    0.00180    0.16555
 31 Sn   -0.00000    0.02288    0.98510
 32 Sn    0.00000   -0.02275    0.66538
 33 O    -0.95476    0.03081   -0.09151
 34 O     0.95476    0.03081   -0.09151
 35 O    -0.00000    0.00949   -0.56436
 36 O     0.00000   -0.00231   -0.00625
 37 Sn   -0.00000    0.00767   -0.01157
 38 Sn   -0.00000    0.01573   -0.00666
 39 O     0.01305   -0.00466    0.00252
 40 O    -0.01305   -0.00466    0.00252
 41 O    -0.00000    0.00046    0.03138
 42 O     0.00000   -0.00106   -0.01153
 43 Sn    0.00000   -0.00344    0.00266
 44 Sn    0.00000   -0.11417   -0.22461
 45 O    -0.09214    0.05095    0.01892
 46 O     0.09214    0.05095    0.01892
 47 O     0.00000   -0.02292   -0.02708
 48 O     0.00000   -0.00170    1.34027
 49 Sn   -0.00000    0.00454   -2.18299
 50 Sn    0.00000   -0.01339    1.64606
 51 O    -2.41222    0.02555   -0.79388
 52 O     2.41222    0.02555   -0.79388
 53 O    -0.00000    0.01440   -0.16008
 54 O    -0.00000    0.01243    0.13856
 55 Sn    0.00000   -0.02232    0.98787
 56 Sn    0.00000   -0.10478    0.45613
 57 O    -0.96253   -0.03273   -0.07857
 58 O     0.96253   -0.03273   -0.07857
 59 O    -0.00000    0.01094   -0.57748
 60 O     0.00000   -0.00106    0.00628
 61 Sn   -0.00000    0.00246   -0.01794
 62 Sn    0.00000   -0.01463   -0.02101
 63 O     0.00015    0.00173    0.00719
 64 O    -0.00015    0.00173    0.00719
 65 O    -0.00000    0.00896    0.05718
 66 O    -0.00000    0.01033   -0.00728
 67 Sn    0.00000   -0.02018    0.07805
 68 Sn    0.00000   -0.05487   -0.00060
 69 O     0.05607    0.06276   -0.10170
 70 O    -0.05607    0.06276   -0.10170
 71 O    -0.00000    0.00660   -0.03944
 72 N     0.00000   -0.28992    0.26681
 73 N     0.00000   -0.06695    0.11979
 74 O     0.00000   -0.03756    0.04270
 75 O    -0.00000    0.05860   -0.03422

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    2.835579   25.093963    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.119781   26.197793    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.448288   27.336450    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.139885   24.435431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.80   +inf  -457.871609    3      1      
iter:   2  04:54:07  -4.09  -3.29  -457.847072    4      1      
iter:   3  04:56:06  -4.42  -3.00  -457.852871    4      1      
iter:   4  04:58:05  -5.16  -3.79  -457.850430    3      1      
iter:   5  05:00:05  -5.27  -4.08  -457.850129    3      1      
iter:   6  05:02:04  -5.43  -4.12  -457.850880    3      1      
iter:   7  05:04:03  -5.99  -4.48  -457.850661    2      1      
iter:   8  05:06:02  -6.29  -4.55  -457.850770    3      1      
iter:   9  05:08:01  -6.50  -4.71  -457.850498    2      1      
iter:  10  05:10:00  -6.81  -4.75  -457.850528    2      1      
iter:  11  05:11:58  -7.16  -4.82  -457.850612    2      1      
iter:  12  05:13:57  -7.24  -5.00  -457.850572    2      1      
iter:  13  05:15:56  -7.75  -5.08  -457.850696    2      1      

Converged after 13 iterations.

Dipole moment: (-61.812985, -42.731711, -0.489069) |e|*Ang

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

Kinetic:       +817.689029
Potential:     -772.290642
External:        +0.000000
XC:            -522.853494
Entropy (-ST):   -0.541530
Local:          +19.875177
--------------------------
Free energy:   -458.121461
Extrapolated:  -457.850696

Fermi level: -6.92263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04997    0.17362
  0   322     -6.97951    0.14188
  0   323     -6.95934    0.13128
  0   324     -6.78198    0.04373

  1   321     -7.06230    0.35629
  1   322     -6.97913    0.28338
  1   323     -6.95917    0.26237
  1   324     -6.44645    0.00377



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33958
  1 Sn   -0.00000    0.00140   -2.22753
  2 Sn   -0.00000    0.01379    1.64822
  3 O    -2.39031   -0.00032   -0.77408
  4 O     2.39031   -0.00032   -0.77408
  5 O     0.00000   -0.01526   -0.16381
  6 O     0.00000   -0.01489    0.13886
  7 Sn    0.00000   -0.00223    0.95294
  8 Sn   -0.00000    0.13734    0.50386
  9 O    -0.91766    0.01559   -0.03575
 10 O     0.91766    0.01559   -0.03575
 11 O    -0.00000    0.01779   -0.56500
 12 O    -0.00000    0.00308    0.01709
 13 Sn   -0.00000    0.00849   -0.01562
 14 Sn   -0.00000    0.00829    0.02295
 15 O     0.00708    0.00060   -0.00103
 16 O    -0.00708    0.00060   -0.00103
 17 O     0.00000   -0.00913    0.02975
 18 O     0.00000   -0.01626   -0.00923
 19 Sn   -0.00000    0.04755    0.08893
 20 Sn   -0.00000    0.14379   -0.42088
 21 O    -0.07652    0.07087    0.10880
 22 O     0.07652    0.07087    0.10880
 23 O    -0.00000    0.00484   -0.01819
 24 O    -0.00000    0.00004    1.29647
 25 Sn    0.00000   -0.00594   -2.18077
 26 Sn    0.00000   -0.00055    1.62337
 27 O    -2.41251   -0.02533   -0.79408
 28 O     2.41251   -0.02533   -0.79408
 29 O    -0.00000    0.00152   -0.22742
 30 O    -0.00000    0.00180    0.16550
 31 Sn   -0.00000    0.02288    0.98543
 32 Sn    0.00000   -0.02276    0.66563
 33 O    -0.95475    0.03081   -0.09152
 34 O     0.95475    0.03081   -0.09152
 35 O    -0.00000    0.00951   -0.56459
 36 O     0.00000   -0.00228   -0.00652
 37 Sn   -0.00000    0.00760   -0.01092
 38 Sn   -0.00000    0.01564   -0.00620
 39 O     0.01287   -0.00469    0.00222
 40 O    -0.01287   -0.00469    0.00222
 41 O    -0.00000    0.00059    0.03055
 42 O     0.00000   -0.00080   -0.01180
 43 Sn    0.00000   -0.00413    0.00080
 44 Sn    0.00000   -0.12456   -0.27931
 45 O    -0.08872    0.04494    0.01627
 46 O     0.08872    0.04494    0.01627
 47 O     0.00000   -0.02227   -0.02714
 48 O     0.00000   -0.00170    1.34048
 49 Sn   -0.00000    0.00455   -2.18248
 50 Sn    0.00000   -0.01339    1.64660
 51 O    -2.41232    0.02556   -0.79372
 52 O     2.41232    0.02556   -0.79372
 53 O    -0.00000    0.01440   -0.16011
 54 O    -0.00000    0.01243    0.13852
 55 Sn    0.00000   -0.02232    0.98819
 56 Sn    0.00000   -0.10477    0.45632
 57 O    -0.96253   -0.03273   -0.07857
 58 O     0.96253   -0.03273   -0.07857
 59 O    -0.00000    0.01094   -0.57771
 60 O     0.00000   -0.00105    0.00607
 61 Sn   -0.00000    0.00229   -0.01748
 62 Sn    0.00000   -0.01466   -0.02071
 63 O    -0.00001    0.00183    0.00695
 64 O     0.00001    0.00183    0.00695
 65 O    -0.00000    0.00905    0.05670
 66 O    -0.00000    0.01052   -0.00728
 67 Sn    0.00000   -0.01968    0.07656
 68 Sn    0.00000   -0.05562   -0.00217
 69 O     0.05809    0.06674   -0.10275
 70 O    -0.05809    0.06674   -0.10275
 71 O    -0.00000    0.00672   -0.03991
 72 N     0.00000   -0.30171    0.17516
 73 N     0.00000   -0.08276    0.18835
 74 O     0.00000   -0.05809    0.07883
 75 O    -0.00000    0.06673    0.01254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.832175   25.099252    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.118046   26.202619    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.443157   27.341907    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.134690   24.431329    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.47   +inf  -457.870217    4      1      
iter:   2  05:21:53  -4.03  -3.36  -457.847243    4      1      
iter:   3  05:23:52  -4.47  -3.06  -457.855037    4      1      
iter:   4  05:25:51  -5.12  -3.86  -457.853198    3      1      
iter:   5  05:27:50  -5.08  -4.04  -457.853324    3      1      
iter:   6  05:29:49  -5.30  -4.13  -457.854153    3      1      
iter:   7  05:31:49  -5.91  -4.36  -457.853791    2      1      
iter:   8  05:33:48  -6.11  -4.53  -457.853775    3      1      
iter:   9  05:35:47  -6.26  -4.73  -457.853556    2      1      
iter:  10  05:37:47  -6.67  -4.74  -457.853686    2      1      
iter:  11  05:39:46  -6.95  -4.85  -457.853757    2      1      
iter:  12  05:41:45  -7.40  -5.02  -457.853703    2      1      

Converged after 12 iterations.

Dipole moment: (-61.812734, -42.730922, -0.488424) |e|*Ang

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

Kinetic:       +817.947021
Potential:     -772.502250
External:        +0.000000
XC:            -522.898979
Entropy (-ST):   -0.542064
Local:          +19.871537
--------------------------
Free energy:   -458.124735
Extrapolated:  -457.853703

Fermi level: -6.92239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.04922    0.17343
  0   322     -6.97966    0.14209
  0   323     -6.95912    0.13129
  0   324     -6.78131    0.04358

  1   321     -7.06168    0.35603
  1   322     -6.97927    0.28378
  1   323     -6.95894    0.26239
  1   324     -6.44580    0.00375



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.33910
  1 Sn   -0.00000    0.00140   -2.22700
  2 Sn   -0.00000    0.01379    1.64888
  3 O    -2.39031   -0.00032   -0.77403
  4 O     2.39031   -0.00032   -0.77403
  5 O     0.00000   -0.01526   -0.16398
  6 O     0.00000   -0.01489    0.13863
  7 Sn    0.00000   -0.00222    0.95323
  8 Sn   -0.00000    0.13735    0.50431
  9 O    -0.91763    0.01558   -0.03583
 10 O     0.91763    0.01558   -0.03583
 11 O    -0.00000    0.01778   -0.56515
 12 O    -0.00000    0.00307    0.01683
 13 Sn   -0.00000    0.00873   -0.01516
 14 Sn   -0.00000    0.00834    0.02314
 15 O     0.00687    0.00052   -0.00107
 16 O    -0.00687    0.00052   -0.00107
 17 O     0.00000   -0.00955    0.02893
 18 O     0.00000   -0.01686   -0.00922
 19 Sn   -0.00000    0.04763    0.08685
 20 Sn   -0.00000    0.14652   -0.42230
 21 O    -0.07603    0.07042    0.10831
 22 O     0.07603    0.07042    0.10831
 23 O    -0.00000    0.00407   -0.01793
 24 O    -0.00000    0.00004    1.29599
 25 Sn    0.00000   -0.00594   -2.18024
 26 Sn    0.00000   -0.00055    1.62403
 27 O    -2.41251   -0.02533   -0.79403
 28 O     2.41251   -0.02533   -0.79403
 29 O    -0.00000    0.00152   -0.22759
 30 O    -0.00000    0.00181    0.16527
 31 Sn   -0.00000    0.02287    0.98573
 32 Sn    0.00000   -0.02277    0.66606
 33 O    -0.95472    0.03083   -0.09161
 34 O     0.95472    0.03083   -0.09161
 35 O    -0.00000    0.00952   -0.56474
 36 O     0.00000   -0.00225   -0.00660
 37 Sn   -0.00000    0.00745   -0.01035
 38 Sn   -0.00000    0.01555   -0.00612
 39 O     0.01265   -0.00467    0.00209
 40 O    -0.01265   -0.00467    0.00209
 41 O    -0.00000    0.00067    0.03002
 42 O     0.00000   -0.00055   -0.01187
 43 Sn    0.00000   -0.00529   -0.00081
 44 Sn    0.00000   -0.13550   -0.34610
 45 O    -0.08493    0.03776    0.01400
 46 O     0.08493    0.03776    0.01400
 47 O     0.00000   -0.02147   -0.02621
 48 O     0.00000   -0.00169    1.34000
 49 Sn   -0.00000    0.00455   -2.18195
 50 Sn    0.00000   -0.01338    1.64726
 51 O    -2.41232    0.02556   -0.79368
 52 O     2.41232    0.02556   -0.79368
 53 O    -0.00000    0.01440   -0.16028
 54 O    -0.00000    0.01242    0.13830
 55 Sn    0.00000   -0.02232    0.98847
 56 Sn    0.00000   -0.10476    0.45671
 57 O    -0.96252   -0.03273   -0.07865
 58 O     0.96252   -0.03273   -0.07865
 59 O    -0.00000    0.01093   -0.57786
 60 O     0.00000   -0.00106    0.00594
 61 Sn   -0.00000    0.00220   -0.01712
 62 Sn    0.00000   -0.01463   -0.02074
 63 O    -0.00021    0.00187    0.00687
 64 O     0.00021    0.00187    0.00687
 65 O    -0.00000    0.00916    0.05635
 66 O    -0.00000    0.01065   -0.00701
 67 Sn    0.00000   -0.01891    0.07494
 68 Sn    0.00000   -0.05644   -0.00308
 69 O     0.06015    0.07081   -0.10362
 70 O    -0.06015    0.07081   -0.10362
 71 O    -0.00000    0.00664   -0.03952
 72 N     0.00000   -0.29102    0.15891
 73 N     0.00000   -0.07955    0.19064
 74 O     0.00000   -0.02512    0.10682
 75 O    -0.00000    0.07189    0.07410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.825198   25.110313    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.116196   26.212592    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.443698   27.351019    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.131858   24.429451    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.09   +inf  -457.871028    4      1      
iter:   2  05:50:32  -3.86  -3.44  -457.853701    4      1      
iter:   3  05:52:31  -4.39  -3.24  -457.862003    4      1      
iter:   4  05:54:30  -4.39  -3.92  -457.860964    3      1      
iter:   5  05:56:28  -4.59  -4.11  -457.860564    3      1      
iter:   6  05:58:27  -5.46  -4.26  -457.860952    3      1      
iter:   7  06:00:26  -5.59  -4.37  -457.860524    3      1      
iter:   8  06:02:26  -5.57  -4.61  -457.860514    2      1      
iter:   9  06:04:25  -6.23  -4.73  -457.860394    2      1      
iter:  10  06:06:24  -6.80  -4.82  -457.860789    2      1      
iter:  11  06:08:23  -6.88  -4.83  -457.860538    2      1      
iter:  12  06:10:21  -6.86  -4.97  -457.860760    2      1      
iter:  13  06:12:09  -7.39  -4.97  -457.860641    2      1      
iter:  14  06:13:57  -7.61  -5.13  -457.860562    2      1      

Converged after 14 iterations.

Dipole moment: (-61.812543, -42.728908, -0.492131) |e|*Ang

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

Kinetic:       +817.980234
Potential:     -772.540478
External:        +0.000000
XC:            -522.898628
Entropy (-ST):   -0.542718
Local:          +19.869668
--------------------------
Free energy:   -458.131921
Extrapolated:  -457.860562

Fermi level: -6.92552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05195    0.17328
  0   322     -6.98384    0.14262
  0   323     -6.96141    0.13084
  0   324     -6.78447    0.04359

  1   321     -7.06438    0.35572
  1   322     -6.98349    0.28489
  1   323     -6.96123    0.26149
  1   324     -6.44899    0.00375



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.33906
  1 Sn   -0.00000    0.00140   -2.22747
  2 Sn   -0.00000    0.01378    1.64844
  3 O    -2.39001   -0.00032   -0.77396
  4 O     2.39001   -0.00032   -0.77396
  5 O     0.00000   -0.01527   -0.16384
  6 O     0.00000   -0.01489    0.13878
  7 Sn    0.00000   -0.00222    0.95316
  8 Sn   -0.00000    0.13735    0.50463
  9 O    -0.91757    0.01559   -0.03585
 10 O     0.91757    0.01559   -0.03585
 11 O    -0.00000    0.01780   -0.56512
 12 O    -0.00000    0.00310    0.01654
 13 Sn   -0.00000    0.00873   -0.01454
 14 Sn   -0.00000    0.00825    0.02300
 15 O     0.00688    0.00055   -0.00120
 16 O    -0.00688    0.00055   -0.00120
 17 O     0.00000   -0.00957    0.02805
 18 O     0.00000   -0.01691   -0.00997
 19 Sn   -0.00000    0.04755    0.08763
 20 Sn   -0.00000    0.14793   -0.41694
 21 O    -0.07541    0.07027    0.10801
 22 O     0.07541    0.07027    0.10801
 23 O    -0.00000    0.00359   -0.01790
 24 O    -0.00000    0.00004    1.29595
 25 Sn    0.00000   -0.00594   -2.18071
 26 Sn    0.00000   -0.00055    1.62360
 27 O    -2.41221   -0.02533   -0.79396
 28 O     2.41221   -0.02533   -0.79396
 29 O    -0.00000    0.00152   -0.22746
 30 O    -0.00000    0.00180    0.16543
 31 Sn   -0.00000    0.02289    0.98563
 32 Sn    0.00000   -0.02277    0.66631
 33 O    -0.95466    0.03083   -0.09163
 34 O     0.95466    0.03083   -0.09163
 35 O    -0.00000    0.00951   -0.56473
 36 O     0.00000   -0.00225   -0.00687
 37 Sn   -0.00000    0.00724   -0.00981
 38 Sn   -0.00000    0.01556   -0.00614
 39 O     0.01265   -0.00462    0.00199
 40 O    -0.01265   -0.00462    0.00199
 41 O    -0.00000    0.00042    0.02968
 42 O     0.00000   -0.00081   -0.01207
 43 Sn    0.00000   -0.00464    0.00176
 44 Sn    0.00000   -0.14095   -0.36690
 45 O    -0.08608    0.03557    0.01688
 46 O     0.08608    0.03557    0.01688
 47 O     0.00000   -0.02118   -0.02662
 48 O     0.00000   -0.00173    1.33996
 49 Sn   -0.00000    0.00455   -2.18242
 50 Sn    0.00000   -0.01338    1.64682
 51 O    -2.41203    0.02555   -0.79360
 52 O     2.41203    0.02555   -0.79360
 53 O    -0.00000    0.01441   -0.16014
 54 O    -0.00000    0.01243    0.13844
 55 Sn    0.00000   -0.02234    0.98840
 56 Sn    0.00000   -0.10476    0.45702
 57 O    -0.96245   -0.03274   -0.07868
 58 O     0.96245   -0.03274   -0.07868
 59 O    -0.00000    0.01093   -0.57784
 60 O     0.00000   -0.00108    0.00562
 61 Sn   -0.00000    0.00243   -0.01651
 62 Sn    0.00000   -0.01455   -0.02079
 63 O    -0.00020    0.00179    0.00675
 64 O     0.00020    0.00179    0.00675
 65 O    -0.00000    0.00919    0.05545
 66 O    -0.00000    0.01081   -0.00754
 67 Sn    0.00000   -0.01963    0.07469
 68 Sn    0.00000   -0.05697   -0.00135
 69 O     0.06095    0.07125   -0.10403
 70 O    -0.06095    0.07125   -0.10403
 71 O    -0.00000    0.00694   -0.03934
 72 N     0.00000   -0.30960    0.18819
 73 N     0.00000   -0.08087    0.16507
 74 O     0.00000   -0.00165    0.12984
 75 O    -0.00000    0.08467    0.11670

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.811976   25.138025    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.111365   26.238950    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.440835   27.376907    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.130573   24.427236    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.27   +inf  -457.907993    4      1      
iter:   2  06:19:53  -3.11  -3.17  -457.880463    5      1      
iter:   3  06:21:52  -3.65  -3.01  -457.888341    4      1      
iter:   4  06:23:51  -3.54  -3.49  -457.877094    4      1      
iter:   5  06:25:50  -3.79  -3.73  -457.875668    3      1      
iter:   6  06:27:49  -4.70  -3.87  -457.876406    3      1      
iter:   7  06:29:49  -4.92  -4.00  -457.875409    3      1      
iter:   8  06:31:48  -4.75  -4.18  -457.875132    2      1      
iter:   9  06:33:48  -5.39  -4.33  -457.875274    3      1      
iter:  10  06:35:48  -5.83  -4.58  -457.876052    2      1      
iter:  11  06:37:47  -6.17  -4.46  -457.875061    3      1      
iter:  12  06:39:47  -6.35  -4.53  -457.875792    2      1      
iter:  13  06:41:45  -6.85  -4.56  -457.875514    2      1      
iter:  14  06:43:44  -6.75  -4.75  -457.875214    2      1      
iter:  15  06:45:43  -6.85  -4.86  -457.875215    2      1      
iter:  16  06:47:42  -6.94  -4.90  -457.875393    2      1      
iter:  17  06:49:30  -7.64  -5.16  -457.875345    2      1      

Converged after 17 iterations.

Dipole moment: (-61.812406, -42.724172, -0.501820) |e|*Ang

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

Kinetic:       +817.867290
Potential:     -772.479085
External:        +0.000000
XC:            -522.856509
Entropy (-ST):   -0.543950
Local:          +19.864935
--------------------------
Free energy:   -458.147320
Extrapolated:  -457.875345

Fermi level: -6.93379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.05968    0.17307
  0   322     -6.99461    0.14390
  0   323     -6.96763    0.12973
  0   324     -6.79245    0.04349

  1   321     -7.07208    0.35531
  1   322     -6.99432    0.28749
  1   323     -6.96749    0.25931
  1   324     -6.45694    0.00374



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33915
  1 Sn   -0.00000    0.00140   -2.22773
  2 Sn   -0.00000    0.01378    1.64749
  3 O    -2.39027   -0.00032   -0.77423
  4 O     2.39027   -0.00032   -0.77423
  5 O     0.00000   -0.01526   -0.16389
  6 O     0.00000   -0.01488    0.13864
  7 Sn    0.00000   -0.00222    0.95323
  8 Sn   -0.00000    0.13733    0.50479
  9 O    -0.91757    0.01559   -0.03596
 10 O     0.91757    0.01559   -0.03596
 11 O    -0.00000    0.01781   -0.56528
 12 O    -0.00000    0.00311    0.01633
 13 Sn   -0.00000    0.00864   -0.01419
 14 Sn   -0.00000    0.00815    0.02287
 15 O     0.00677    0.00056   -0.00131
 16 O    -0.00677    0.00056   -0.00131
 17 O     0.00000   -0.00947    0.02747
 18 O     0.00000   -0.01662   -0.01063
 19 Sn   -0.00000    0.04722    0.09023
 20 Sn   -0.00000    0.14517   -0.41087
 21 O    -0.07478    0.06987    0.10765
 22 O     0.07478    0.06987    0.10765
 23 O    -0.00000    0.00253   -0.01838
 24 O    -0.00000    0.00004    1.29603
 25 Sn    0.00000   -0.00593   -2.18097
 26 Sn    0.00000   -0.00055    1.62266
 27 O    -2.41247   -0.02533   -0.79423
 28 O     2.41247   -0.02533   -0.79423
 29 O    -0.00000    0.00152   -0.22751
 30 O    -0.00000    0.00180    0.16528
 31 Sn   -0.00000    0.02289    0.98572
 32 Sn    0.00000   -0.02275    0.66640
 33 O    -0.95469    0.03084   -0.09172
 34 O     0.95469    0.03084   -0.09172
 35 O    -0.00000    0.00950   -0.56490
 36 O     0.00000   -0.00222   -0.00696
 37 Sn   -0.00000    0.00699   -0.00992
 38 Sn   -0.00000    0.01563   -0.00616
 39 O     0.01261   -0.00456    0.00194
 40 O    -0.01261   -0.00456    0.00194
 41 O     0.00000   -0.00007    0.02995
 42 O     0.00000   -0.00152   -0.01183
 43 Sn    0.00000   -0.00484    0.00572
 44 Sn    0.00000   -0.14512   -0.38636
 45 O    -0.08863    0.03001    0.02388
 46 O     0.08863    0.03001    0.02388
 47 O     0.00000   -0.02005   -0.02665
 48 O     0.00000   -0.00171    1.34006
 49 Sn   -0.00000    0.00454   -2.18268
 50 Sn    0.00000   -0.01338    1.64589
 51 O    -2.41228    0.02556   -0.79388
 52 O     2.41228    0.02556   -0.79388
 53 O    -0.00000    0.01440   -0.16019
 54 O    -0.00000    0.01242    0.13831
 55 Sn    0.00000   -0.02234    0.98847
 56 Sn    0.00000   -0.10476    0.45719
 57 O    -0.96247   -0.03275   -0.07877
 58 O     0.96247   -0.03275   -0.07877
 59 O    -0.00000    0.01092   -0.57798
 60 O     0.00000   -0.00110    0.00529
 61 Sn   -0.00000    0.00281   -0.01620
 62 Sn    0.00000   -0.01452   -0.02072
 63 O    -0.00030    0.00172    0.00667
 64 O     0.00030    0.00172    0.00667
 65 O    -0.00000    0.00912    0.05443
 66 O    -0.00000    0.01095   -0.00784
 67 Sn    0.00000   -0.01934    0.07514
 68 Sn    0.00000   -0.05716    0.00302
 69 O     0.06383    0.07409   -0.10603
 70 O    -0.06383    0.07409   -0.10603
 71 O    -0.00000    0.00718   -0.03915
 72 N     0.00000   -0.25199    0.33079
 73 N     0.00000   -0.13434    0.00786
 74 O    -0.00000    0.02443    0.08911
 75 O    -0.00000    0.09105    0.16216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.805584   25.154710    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.107553   26.253886    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.440223   27.390039    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.133941   24.430730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.76   +inf  -457.890982    3      1      
iter:   2  06:55:26  -3.60  -3.42  -457.885051    4      1      
iter:   3  06:57:25  -4.12  -3.43  -457.892011    3      1      
iter:   4  06:59:24  -4.46  -3.57  -457.883694    3      1      
iter:   5  07:01:23  -4.29  -3.78  -457.883482    3      1      
iter:   6  07:03:22  -4.98  -4.10  -457.883878    3      1      
iter:   7  07:05:22  -5.15  -4.22  -457.883663    3      1      
iter:   8  07:07:22  -5.18  -4.40  -457.883441    3      1      
iter:   9  07:09:22  -5.73  -4.51  -457.884001    2      1      
iter:  10  07:11:22  -6.19  -4.59  -457.883799    2      1      
iter:  11  07:13:20  -6.74  -4.68  -457.883687    2      1      
iter:  12  07:15:20  -7.15  -4.79  -457.883875    2      1      
iter:  13  07:17:19  -6.69  -4.78  -457.883601    2      1      
iter:  14  07:19:19  -7.26  -5.04  -457.883607    2      1      
iter:  15  07:21:06  -7.16  -5.10  -457.883591    2      1      
iter:  16  07:22:54  -7.76  -5.37  -457.883607    2      1      

Converged after 16 iterations.

Dipole moment: (-61.812553, -42.722562, -0.508521) |e|*Ang

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

Kinetic:       +817.846981
Potential:     -772.469794
External:        +0.000000
XC:            -522.855361
Entropy (-ST):   -0.544378
Local:          +19.866757
--------------------------
Free energy:   -458.155796
Extrapolated:  -457.883607

Fermi level: -6.93927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.06530    0.17313
  0   322     -7.00156    0.14464
  0   323     -6.97157    0.12890
  0   324     -6.79790    0.04348

  1   321     -7.07763    0.35536
  1   322     -7.00129    0.28901
  1   323     -6.97145    0.25767
  1   324     -6.46235    0.00374



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33936
  1 Sn   -0.00000    0.00140   -2.22766
  2 Sn   -0.00000    0.01378    1.64782
  3 O    -2.39012   -0.00032   -0.77419
  4 O     2.39012   -0.00032   -0.77419
  5 O     0.00000   -0.01526   -0.16398
  6 O     0.00000   -0.01488    0.13872
  7 Sn    0.00000   -0.00223    0.95312
  8 Sn   -0.00000    0.13731    0.50443
  9 O    -0.91761    0.01561   -0.03588
 10 O     0.91761    0.01561   -0.03588
 11 O    -0.00000    0.01784   -0.56510
 12 O    -0.00000    0.00315    0.01675
 13 Sn   -0.00000    0.00827   -0.01470
 14 Sn   -0.00000    0.00804    0.02243
 15 O     0.00683    0.00067   -0.00119
 16 O    -0.00683    0.00067   -0.00119
 17 O     0.00000   -0.00890    0.02861
 18 O     0.00000   -0.01566   -0.01055
 19 Sn   -0.00000    0.04713    0.09101
 20 Sn   -0.00000    0.14092   -0.40979
 21 O    -0.07469    0.07000    0.10657
 22 O     0.07469    0.07000    0.10657
 23 O    -0.00000    0.00319   -0.02005
 24 O    -0.00000    0.00004    1.29624
 25 Sn    0.00000   -0.00593   -2.18091
 26 Sn    0.00000   -0.00055    1.62298
 27 O    -2.41232   -0.02533   -0.79419
 28 O     2.41232   -0.02533   -0.79419
 29 O    -0.00000    0.00152   -0.22760
 30 O    -0.00000    0.00180    0.16537
 31 Sn   -0.00000    0.02288    0.98560
 32 Sn    0.00000   -0.02273    0.66607
 33 O    -0.95474    0.03084   -0.09162
 34 O     0.95474    0.03084   -0.09162
 35 O    -0.00000    0.00947   -0.56470
 36 O     0.00000   -0.00224   -0.00650
 37 Sn   -0.00000    0.00712   -0.01096
 38 Sn   -0.00000    0.01576   -0.00648
 39 O     0.01271   -0.00456    0.00223
 40 O    -0.01271   -0.00456    0.00223
 41 O     0.00000   -0.00056    0.03067
 42 O     0.00000   -0.00226   -0.01180
 43 Sn    0.00000   -0.00532    0.00895
 44 Sn    0.00000   -0.13647   -0.32426
 45 O    -0.09385    0.03213    0.03083
 46 O     0.09385    0.03213    0.03083
 47 O     0.00000   -0.02000   -0.02614
 48 O     0.00000   -0.00171    1.34026
 49 Sn   -0.00000    0.00455   -2.18261
 50 Sn    0.00000   -0.01338    1.64621
 51 O    -2.41213    0.02555   -0.79383
 52 O     2.41213    0.02555   -0.79383
 53 O    -0.00000    0.01440   -0.16028
 54 O    -0.00000    0.01242    0.13838
 55 Sn    0.00000   -0.02232    0.98836
 56 Sn    0.00000   -0.10476    0.45693
 57 O    -0.96250   -0.03277   -0.07869
 58 O     0.96250   -0.03277   -0.07869
 59 O    -0.00000    0.01091   -0.57782
 60 O     0.00000   -0.00112    0.00552
 61 Sn   -0.00000    0.00306   -0.01689
 62 Sn    0.00000   -0.01453   -0.02073
 63 O    -0.00024    0.00159    0.00680
 64 O     0.00024    0.00159    0.00680
 65 O    -0.00000    0.00903    0.05457
 66 O    -0.00000    0.01081   -0.00804
 67 Sn    0.00000   -0.01863    0.07608
 68 Sn    0.00000   -0.05609    0.00401
 69 O     0.06412    0.07217   -0.10673
 70 O    -0.06412    0.07217   -0.10673
 71 O    -0.00000    0.00664   -0.03978
 72 N     0.00000   -0.26118    0.13342
 73 N     0.00000   -0.10330    0.01320
 74 O    -0.00000    0.01464    0.20162
 75 O    -0.00000    0.06102    0.10001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.797006   25.177590    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.097581   26.277218    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.430652   27.415655    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.138067   24.438077    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.33   +inf  -457.907887    4      1      
iter:   2  07:30:05  -3.08  -2.94  -458.023028    4      1      
iter:   3  07:32:05  -3.59  -2.76  -457.909274    5      1      
iter:   4  07:34:04  -3.71  -3.35  -457.894651    4      1      
iter:   5  07:36:04  -3.87  -3.28  -457.895368    3      1      
iter:   6  07:38:02  -4.52  -3.74  -457.895360    2      1      
iter:   7  07:40:01  -4.89  -3.90  -457.895482    3      1      
iter:   8  07:42:01  -4.87  -4.02  -457.895007    3      1      
iter:   9  07:44:00  -5.01  -4.22  -457.894829    2      1      
iter:  10  07:46:00  -5.45  -4.36  -457.895046    2      1      
iter:  11  07:47:59  -5.83  -4.49  -457.894556    3      1      
iter:  12  07:49:59  -6.29  -4.49  -457.894988    3      1      
iter:  13  07:51:58  -6.39  -4.63  -457.894641    3      1      
iter:  14  07:53:57  -6.70  -4.67  -457.894950    2      1      
iter:  15  07:55:57  -6.92  -4.79  -457.894893    2      1      
iter:  16  07:57:56  -7.10  -4.97  -457.894855    2      1      
iter:  17  07:59:55  -7.42  -5.07  -457.894854    2      1      

Converged after 17 iterations.

Dipole moment: (-61.812915, -42.720345, -0.521903) |e|*Ang

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

Kinetic:       +817.140352
Potential:     -771.928623
External:        +0.000000
XC:            -522.702040
Entropy (-ST):   -0.544807
Local:          +19.867861
--------------------------
Free energy:   -458.167258
Extrapolated:  -457.894854

Fermi level: -6.95041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.07696    0.17333
  0   322     -7.01446    0.14553
  0   323     -6.98062    0.12777
  0   324     -6.80903    0.04347

  1   321     -7.08915    0.35564
  1   322     -7.01422    0.29082
  1   323     -6.98054    0.25546
  1   324     -6.47343    0.00374



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33973
  1 Sn   -0.00000    0.00140   -2.22809
  2 Sn   -0.00000    0.01378    1.64721
  3 O    -2.39040   -0.00032   -0.77395
  4 O     2.39040   -0.00032   -0.77395
  5 O     0.00000   -0.01525   -0.16346
  6 O     0.00000   -0.01487    0.13914
  7 Sn    0.00000   -0.00226    0.95285
  8 Sn   -0.00000    0.13728    0.50379
  9 O    -0.91760    0.01564   -0.03566
 10 O     0.91760    0.01564   -0.03566
 11 O    -0.00000    0.01788   -0.56484
 12 O    -0.00000    0.00316    0.01735
 13 Sn   -0.00000    0.00764   -0.01549
 14 Sn   -0.00000    0.00786    0.02185
 15 O     0.00710    0.00086   -0.00109
 16 O    -0.00710    0.00086   -0.00109
 17 O     0.00000   -0.00794    0.03058
 18 O     0.00000   -0.01399   -0.01023
 19 Sn   -0.00000    0.04645    0.09358
 20 Sn   -0.00000    0.13255   -0.41003
 21 O    -0.07504    0.07024    0.10554
 22 O     0.07504    0.07024    0.10554
 23 O    -0.00000    0.00333   -0.02376
 24 O    -0.00000    0.00004    1.29660
 25 Sn    0.00000   -0.00593   -2.18133
 26 Sn    0.00000   -0.00055    1.62237
 27 O    -2.41260   -0.02533   -0.79395
 28 O     2.41260   -0.02533   -0.79395
 29 O    -0.00000    0.00151   -0.22709
 30 O    -0.00000    0.00179    0.16578
 31 Sn   -0.00000    0.02287    0.98533
 32 Sn    0.00000   -0.02270    0.66548
 33 O    -0.95475    0.03084   -0.09137
 34 O     0.95475    0.03084   -0.09137
 35 O    -0.00000    0.00943   -0.56443
 36 O     0.00000   -0.00226   -0.00597
 37 Sn   -0.00000    0.00741   -0.01257
 38 Sn   -0.00000    0.01599   -0.00685
 39 O     0.01307   -0.00460    0.00259
 40 O    -0.01307   -0.00460    0.00259
 41 O     0.00000   -0.00142    0.03207
 42 O     0.00000   -0.00357   -0.01135
 43 Sn    0.00000   -0.00576    0.01280
 44 Sn    0.00000   -0.11613   -0.21211
 45 O    -0.10259    0.03665    0.04049
 46 O     0.10259    0.03665    0.04049
 47 O     0.00000   -0.01952   -0.02893
 48 O     0.00000   -0.00171    1.34063
 49 Sn   -0.00000    0.00454   -2.18304
 50 Sn    0.00000   -0.01338    1.64562
 51 O    -2.41241    0.02555   -0.79360
 52 O     2.41241    0.02555   -0.79360
 53 O    -0.00000    0.01440   -0.15977
 54 O    -0.00000    0.01242    0.13881
 55 Sn    0.00000   -0.02228    0.98808
 56 Sn    0.00000   -0.10476    0.45645
 57 O    -0.96249   -0.03280   -0.07847
 58 O     0.96249   -0.03280   -0.07847
 59 O    -0.00000    0.01092   -0.57759
 60 O     0.00000   -0.00110    0.00575
 61 Sn   -0.00000    0.00342   -0.01771
 62 Sn    0.00000   -0.01456   -0.02041
 63 O     0.00003    0.00144    0.00691
 64 O    -0.00003    0.00144    0.00691
 65 O    -0.00000    0.00891    0.05493
 66 O    -0.00000    0.01062   -0.00799
 67 Sn    0.00000   -0.01750    0.07730
 68 Sn    0.00000   -0.05479    0.00565
 69 O     0.06123    0.06653   -0.10565
 70 O    -0.06123    0.06653   -0.10565
 71 O    -0.00000    0.00638   -0.04248
 72 N     0.00000   -0.24799    0.16913
 73 N     0.00000   -0.02607    0.11595
 74 O    -0.00000    0.04526    0.00131
 75 O    -0.00000    0.04176    0.01246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.779551   25.203544    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.086543   26.301671    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.435373   27.434083    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.139359   24.451678    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:03:54  -2.30   +inf  -457.914007    3      1      
iter:   2  08:05:53  -2.98  -2.90  -458.048355    4      1      
iter:   3  08:07:54  -3.50  -2.72  -457.913819    5      1      
iter:   4  08:09:53  -3.72  -3.44  -457.903467    4      1      
iter:   5  08:11:53  -4.01  -3.41  -457.907785    3      1      
iter:   6  08:13:52  -4.30  -3.68  -457.903825    3      1      
iter:   7  08:15:52  -5.00  -3.85  -457.904155    3      1      
iter:   8  08:17:51  -4.86  -3.98  -457.904208    3      1      
iter:   9  08:19:50  -5.18  -4.19  -457.903664    3      1      
iter:  10  08:21:49  -5.51  -4.27  -457.903896    2      1      
iter:  11  08:23:48  -5.79  -4.35  -457.903821    3      1      
iter:  12  08:25:47  -6.01  -4.50  -457.903448    3      1      
iter:  13  08:27:45  -6.60  -4.50  -457.904258    3      1      
iter:  14  08:29:43  -6.48  -4.52  -457.903850    3      1      
iter:  15  08:31:38  -6.51  -4.81  -457.903767    2      1      
iter:  16  08:33:35  -6.98  -4.98  -457.903845    2      1      
iter:  17  08:35:30  -7.36  -5.09  -457.903794    2      1      
iter:  18  08:37:18  -7.64  -5.19  -457.903850    2      1      

Converged after 18 iterations.

Dipole moment: (-61.813381, -42.718243, -0.530311) |e|*Ang

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

Kinetic:       +816.486075
Potential:     -771.415299
External:        +0.000000
XC:            -522.579919
Entropy (-ST):   -0.545233
Local:          +19.877910
--------------------------
Free energy:   -458.176467
Extrapolated:  -457.903850

Fermi level: -6.95714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08422    0.17353
  0   322     -7.02325    0.14656
  0   323     -6.98451    0.12623
  0   324     -6.81600    0.04356

  1   321     -7.09624    0.35589
  1   322     -7.02316    0.29303
  1   323     -6.98445    0.25239
  1   324     -6.48029    0.00374



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34032
  1 Sn   -0.00000    0.00139   -2.22828
  2 Sn   -0.00000    0.01378    1.64730
  3 O    -2.39022   -0.00032   -0.77382
  4 O     2.39022   -0.00032   -0.77382
  5 O     0.00000   -0.01524   -0.16337
  6 O     0.00000   -0.01486    0.13941
  7 Sn    0.00000   -0.00229    0.95241
  8 Sn   -0.00000    0.13721    0.50297
  9 O    -0.91764    0.01569   -0.03553
 10 O     0.91764    0.01569   -0.03553
 11 O    -0.00000    0.01795   -0.56445
 12 O    -0.00000    0.00327    0.01816
 13 Sn   -0.00000    0.00656   -0.01649
 14 Sn   -0.00000    0.00738    0.02047
 15 O     0.00735    0.00128   -0.00097
 16 O    -0.00735    0.00128   -0.00097
 17 O     0.00000   -0.00648    0.03284
 18 O     0.00000   -0.01176   -0.01054
 19 Sn   -0.00000    0.04553    0.09611
 20 Sn   -0.00000    0.12259   -0.40437
 21 O    -0.07511    0.07085    0.10399
 22 O     0.07511    0.07085    0.10399
 23 O    -0.00000    0.00497   -0.02694
 24 O    -0.00000    0.00004    1.29721
 25 Sn    0.00000   -0.00593   -2.18154
 26 Sn    0.00000   -0.00055    1.62246
 27 O    -2.41242   -0.02533   -0.79382
 28 O     2.41242   -0.02533   -0.79382
 29 O    -0.00000    0.00150   -0.22700
 30 O    -0.00000    0.00177    0.16606
 31 Sn   -0.00000    0.02287    0.98477
 32 Sn    0.00000   -0.02262    0.66470
 33 O    -0.95483    0.03083   -0.09123
 34 O     0.95483    0.03083   -0.09123
 35 O    -0.00000    0.00936   -0.56401
 36 O     0.00000   -0.00236   -0.00535
 37 Sn   -0.00000    0.00775   -0.01475
 38 Sn   -0.00000    0.01650   -0.00756
 39 O     0.01336   -0.00464    0.00303
 40 O    -0.01336   -0.00464    0.00303
 41 O     0.00000   -0.00264    0.03391
 42 O     0.00000   -0.00525   -0.01101
 43 Sn    0.00000   -0.00515    0.01989
 44 Sn    0.00000   -0.08349   -0.03009
 45 O    -0.11493    0.04640    0.05349
 46 O     0.11493    0.04640    0.05349
 47 O     0.00000   -0.01948   -0.02924
 48 O     0.00000   -0.00170    1.34122
 49 Sn   -0.00000    0.00455   -2.18323
 50 Sn    0.00000   -0.01339    1.64570
 51 O    -2.41223    0.02556   -0.79347
 52 O     2.41223    0.02556   -0.79347
 53 O    -0.00000    0.01440   -0.15968
 54 O    -0.00000    0.01243    0.13904
 55 Sn    0.00000   -0.02225    0.98763
 56 Sn    0.00000   -0.10478    0.45586
 57 O    -0.96252   -0.03284   -0.07836
 58 O     0.96252   -0.03284   -0.07836
 59 O    -0.00000    0.01092   -0.57721
 60 O     0.00000   -0.00111    0.00601
 61 Sn   -0.00000    0.00415   -0.01862
 62 Sn    0.00000   -0.01458   -0.01997
 63 O     0.00032    0.00108    0.00709
 64 O    -0.00032    0.00108    0.00709
 65 O    -0.00000    0.00877    0.05506
 66 O    -0.00000    0.01050   -0.00854
 67 Sn    0.00000   -0.01717    0.07873
 68 Sn    0.00000   -0.05220    0.00709
 69 O     0.05345    0.05295   -0.09980
 70 O    -0.05345    0.05295   -0.09980
 71 O    -0.00000    0.00504   -0.04336
 72 N     0.00000   -0.28777    0.16347
 73 N    -0.00000    0.00546   -0.11526
 74 O    -0.00000    0.00392    0.09486
 75 O    -0.00000    0.02958   -0.18819

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.780626   25.201860    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.084522   26.300056    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.430421   27.433473    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.138834   24.453182    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:41:16  -4.01   +inf  -457.902364    3      1      
iter:   2  08:43:15  -4.82  -4.01  -457.906656    3      1      
iter:   3  08:45:14  -5.32  -3.93  -457.902938    3      1      
iter:   4  08:47:13  -5.41  -4.28  -457.903486    3      1      
iter:   5  08:49:13  -5.76  -4.53  -457.902869    2      1      
iter:   6  08:51:12  -6.36  -4.58  -457.903051    3      1      
iter:   7  08:53:11  -6.53  -4.79  -457.902977    3      1      
iter:   8  08:55:11  -6.63  -4.84  -457.903038    3      1      
iter:   9  08:57:10  -6.86  -5.02  -457.903009    2      1      
iter:  10  08:59:09  -7.09  -5.14  -457.903080    2      1      
iter:  11  09:01:09  -7.71  -5.16  -457.902958    2      1      

Converged after 11 iterations.

Dipole moment: (-61.813448, -42.718953, -0.530150) |e|*Ang

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

Kinetic:       +816.536804
Potential:     -771.456416
External:        +0.000000
XC:            -522.590792
Entropy (-ST):   -0.545330
Local:          +19.880110
--------------------------
Free energy:   -458.175623
Extrapolated:  -457.902958

Fermi level: -6.95731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08452    0.17358
  0   322     -7.02329    0.14649
  0   323     -6.98492    0.12635
  0   324     -6.81595    0.04348

  1   321     -7.09652    0.35596
  1   322     -7.02319    0.29288
  1   323     -6.98485    0.25263
  1   324     -6.48024    0.00373



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33971
  1 Sn   -0.00000    0.00139   -2.22850
  2 Sn   -0.00000    0.01378    1.64666
  3 O    -2.39028   -0.00031   -0.77398
  4 O     2.39028   -0.00031   -0.77398
  5 O     0.00000   -0.01524   -0.16324
  6 O     0.00000   -0.01486    0.13955
  7 Sn    0.00000   -0.00229    0.95220
  8 Sn   -0.00000    0.13721    0.50289
  9 O    -0.91760    0.01569   -0.03551
 10 O     0.91760    0.01569   -0.03551
 11 O    -0.00000    0.01796   -0.56427
 12 O    -0.00000    0.00327    0.01829
 13 Sn   -0.00000    0.00654   -0.01647
 14 Sn   -0.00000    0.00728    0.02027
 15 O     0.00738    0.00131   -0.00084
 16 O    -0.00738    0.00131   -0.00084
 17 O     0.00000   -0.00657    0.03323
 18 O     0.00000   -0.01182   -0.01005
 19 Sn   -0.00000    0.04560    0.09503
 20 Sn   -0.00000    0.12324   -0.40621
 21 O    -0.07500    0.07088    0.10400
 22 O     0.07500    0.07088    0.10400
 23 O    -0.00000    0.00499   -0.02787
 24 O    -0.00000    0.00004    1.29659
 25 Sn    0.00000   -0.00593   -2.18176
 26 Sn    0.00000   -0.00055    1.62182
 27 O    -2.41248   -0.02533   -0.79398
 28 O     2.41248   -0.02533   -0.79398
 29 O    -0.00000    0.00150   -0.22686
 30 O    -0.00000    0.00177    0.16620
 31 Sn   -0.00000    0.02288    0.98453
 32 Sn    0.00000   -0.02263    0.66463
 33 O    -0.95479    0.03083   -0.09121
 34 O     0.95479    0.03083   -0.09121
 35 O    -0.00000    0.00936   -0.56386
 36 O     0.00000   -0.00237   -0.00521
 37 Sn   -0.00000    0.00778   -0.01495
 38 Sn   -0.00000    0.01652   -0.00771
 39 O     0.01336   -0.00469    0.00306
 40 O    -0.01336   -0.00469    0.00306
 41 O     0.00000   -0.00265    0.03368
 42 O     0.00000   -0.00529   -0.01112
 43 Sn    0.00000   -0.00478    0.01913
 44 Sn    0.00000   -0.07968   -0.01522
 45 O    -0.11589    0.04848    0.05407
 46 O     0.11589    0.04848    0.05407
 47 O     0.00000   -0.01945   -0.02974
 48 O     0.00000   -0.00172    1.34061
 49 Sn   -0.00000    0.00455   -2.18345
 50 Sn    0.00000   -0.01338    1.64507
 51 O    -2.41230    0.02555   -0.79362
 52 O     2.41230    0.02555   -0.79362
 53 O    -0.00000    0.01441   -0.15955
 54 O    -0.00000    0.01243    0.13918
 55 Sn    0.00000   -0.02226    0.98739
 56 Sn    0.00000   -0.10477    0.45578
 57 O    -0.96249   -0.03285   -0.07834
 58 O     0.96249   -0.03285   -0.07834
 59 O    -0.00000    0.01092   -0.57706
 60 O     0.00000   -0.00110    0.00611
 61 Sn   -0.00000    0.00413   -0.01869
 62 Sn    0.00000   -0.01449   -0.02001
 63 O     0.00033    0.00109    0.00710
 64 O    -0.00033    0.00109    0.00710
 65 O    -0.00000    0.00894    0.05527
 66 O    -0.00000    0.01068   -0.00830
 67 Sn    0.00000   -0.01760    0.07937
 68 Sn    0.00000   -0.05326    0.00708
 69 O     0.05059    0.05020   -0.09735
 70 O    -0.05059    0.05020   -0.09735
 71 O    -0.00000    0.00496   -0.04365
 72 N     0.00000   -0.30828    0.08298
 73 N    -0.00000    0.04014   -0.03427
 74 O    -0.00000    0.01764    0.08683
 75 O    -0.00000    0.03168   -0.20435

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.784595   25.187576    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.086601   26.285686    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.429683   27.420762    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.133849   24.450496    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.83   +inf  -457.938249    3      1      
iter:   2  09:14:32  -3.50  -3.10  -457.913181    5      1      
iter:   3  09:16:32  -3.90  -2.84  -457.908477    4      1      
iter:   4  09:18:31  -4.45  -3.47  -457.901805    3      1      
iter:   5  09:20:30  -4.26  -3.83  -457.898783    3      1      
iter:   6  09:22:30  -4.90  -3.73  -457.900112    3      1      
iter:   7  09:24:30  -5.39  -4.24  -457.899475    2      1      
iter:   8  09:26:29  -5.71  -4.26  -457.900556    3      1      
iter:   9  09:28:28  -5.72  -4.30  -457.899764    2      1      
iter:  10  09:30:27  -5.93  -4.54  -457.899819    2      1      
iter:  11  09:32:26  -6.17  -4.68  -457.900023    2      1      
iter:  12  09:34:25  -6.49  -4.67  -457.899875    2      1      
iter:  13  09:36:24  -6.98  -4.81  -457.899908    2      1      
iter:  14  09:38:24  -7.12  -4.92  -457.899673    2      1      
iter:  15  09:40:12  -7.77  -5.04  -457.899809    2      1      

Converged after 15 iterations.

Dipole moment: (-61.813281, -42.719881, -0.526957) |e|*Ang

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

Kinetic:       +816.734514
Potential:     -771.602894
External:        +0.000000
XC:            -522.634971
Entropy (-ST):   -0.544964
Local:          +19.876024
--------------------------
Free energy:   -458.172291
Extrapolated:  -457.899809

Fermi level: -6.95450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08153    0.17351
  0   322     -7.01919    0.14585
  0   323     -6.98314    0.12691
  0   324     -6.81330    0.04354

  1   321     -7.09365    0.35593
  1   322     -7.01907    0.29157
  1   323     -6.98304    0.25372
  1   324     -6.47763    0.00374



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33940
  1 Sn   -0.00000    0.00140   -2.22844
  2 Sn   -0.00000    0.01378    1.64738
  3 O    -2.38998   -0.00032   -0.77377
  4 O     2.38998   -0.00032   -0.77377
  5 O     0.00000   -0.01525   -0.16327
  6 O     0.00000   -0.01487    0.13936
  7 Sn    0.00000   -0.00228    0.95236
  8 Sn   -0.00000    0.13725    0.50330
  9 O    -0.91758    0.01566   -0.03560
 10 O     0.91758    0.01566   -0.03560
 11 O    -0.00000    0.01792   -0.56446
 12 O    -0.00000    0.00326    0.01782
 13 Sn   -0.00000    0.00681   -0.01590
 14 Sn   -0.00000    0.00745    0.02068
 15 O     0.00728    0.00121   -0.00094
 16 O    -0.00728    0.00121   -0.00094
 17 O     0.00000   -0.00708    0.03213
 18 O     0.00000   -0.01283   -0.01001
 19 Sn   -0.00000    0.04616    0.09411
 20 Sn   -0.00000    0.12740   -0.40511
 21 O    -0.07495    0.07072    0.10471
 22 O     0.07495    0.07072    0.10471
 23 O    -0.00000    0.00530   -0.02521
 24 O    -0.00000    0.00004    1.29629
 25 Sn    0.00000   -0.00593   -2.18169
 26 Sn    0.00000   -0.00055    1.62255
 27 O    -2.41218   -0.02533   -0.79377
 28 O     2.41218   -0.02533   -0.79377
 29 O    -0.00000    0.00150   -0.22689
 30 O    -0.00000    0.00178    0.16601
 31 Sn   -0.00000    0.02288    0.98478
 32 Sn    0.00000   -0.02266    0.66500
 33 O    -0.95474    0.03082   -0.09131
 34 O     0.95474    0.03082   -0.09131
 35 O    -0.00000    0.00939   -0.56405
 36 O     0.00000   -0.00236   -0.00575
 37 Sn   -0.00000    0.00761   -0.01342
 38 Sn   -0.00000    0.01635   -0.00733
 39 O     0.01322   -0.00467    0.00291
 40 O    -0.01322   -0.00467    0.00291
 41 O     0.00000   -0.00228    0.03320
 42 O     0.00000   -0.00440   -0.01080
 43 Sn    0.00000   -0.00437    0.01718
 44 Sn    0.00000   -0.08672   -0.06461
 45 O    -0.11047    0.04599    0.04830
 46 O     0.11047    0.04599    0.04830
 47 O     0.00000   -0.01992   -0.02817
 48 O     0.00000   -0.00171    1.34030
 49 Sn   -0.00000    0.00455   -2.18339
 50 Sn    0.00000   -0.01339    1.64579
 51 O    -2.41199    0.02555   -0.79342
 52 O     2.41199    0.02555   -0.79342
 53 O    -0.00000    0.01441   -0.15958
 54 O    -0.00000    0.01243    0.13900
 55 Sn    0.00000   -0.02227    0.98758
 56 Sn    0.00000   -0.10478    0.45616
 57 O    -0.96245   -0.03281   -0.07843
 58 O     0.96245   -0.03281   -0.07843
 59 O    -0.00000    0.01092   -0.57724
 60 O     0.00000   -0.00111    0.00594
 61 Sn   -0.00000    0.00404   -0.01803
 62 Sn    0.00000   -0.01449   -0.01998
 63 O     0.00021    0.00118    0.00702
 64 O    -0.00021    0.00118    0.00702
 65 O    -0.00000    0.00906    0.05518
 66 O    -0.00000    0.01067   -0.00828
 67 Sn    0.00000   -0.01861    0.07836
 68 Sn    0.00000   -0.05381    0.00653
 69 O     0.05066    0.05159   -0.09597
 70 O    -0.05066    0.05159   -0.09597
 71 O    -0.00000    0.00488   -0.04205
 72 N     0.00000   -0.34719    0.08617
 73 N    -0.00000    0.02341    0.16538
 74 O    -0.00000    0.02265    0.03043
 75 O    -0.00000    0.00951   -0.17048

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.777870   25.191494    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.083994   26.288392    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.430374   27.422736    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.126458   24.448689    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.62   +inf  -457.913048    3      1      
iter:   2  09:46:54  -4.22  -3.51  -457.894318    4      1      
iter:   3  09:48:55  -4.68  -3.20  -457.902955    4      1      
iter:   4  09:50:55  -5.18  -4.16  -457.901984    3      1      
iter:   5  09:52:53  -5.44  -4.13  -457.902495    2      1      
iter:   6  09:54:52  -5.70  -4.38  -457.902878    2      1      
iter:   7  09:56:51  -6.04  -4.54  -457.902681    2      1      
iter:   8  09:58:51  -6.12  -4.79  -457.902568    2      1      
iter:   9  10:00:51  -6.64  -4.88  -457.902589    2      1      
iter:  10  10:02:50  -6.85  -4.98  -457.902568    2      1      
iter:  11  10:04:48  -7.32  -5.12  -457.902736    2      1      
iter:  12  10:06:47  -7.88  -5.11  -457.902620    2      1      

Converged after 12 iterations.

Dipole moment: (-61.813095, -42.719087, -0.528469) |e|*Ang

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

Kinetic:       +816.831536
Potential:     -771.684039
External:        +0.000000
XC:            -522.649844
Entropy (-ST):   -0.545412
Local:          +19.872433
--------------------------
Free energy:   -458.175326
Extrapolated:  -457.902620

Fermi level: -6.95587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08234    0.17330
  0   322     -7.02090    0.14602
  0   323     -6.98429    0.12680
  0   324     -6.81434    0.04342

  1   321     -7.09458    0.35562
  1   322     -7.02083    0.29196
  1   323     -6.98418    0.25347
  1   324     -6.47867    0.00373



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.33987
  1 Sn   -0.00000    0.00140   -2.22773
  2 Sn   -0.00000    0.01378    1.64780
  3 O    -2.39024   -0.00031   -0.77392
  4 O     2.39024   -0.00031   -0.77392
  5 O     0.00000   -0.01524   -0.16366
  6 O     0.00000   -0.01486    0.13906
  7 Sn    0.00000   -0.00228    0.95278
  8 Sn   -0.00000    0.13724    0.50362
  9 O    -0.91760    0.01567   -0.03565
 10 O     0.91760    0.01567   -0.03565
 11 O    -0.00000    0.01794   -0.56468
 12 O    -0.00000    0.00327    0.01764
 13 Sn   -0.00000    0.00687   -0.01544
 14 Sn   -0.00000    0.00745    0.02094
 15 O     0.00705    0.00126   -0.00105
 16 O    -0.00705    0.00126   -0.00105
 17 O     0.00000   -0.00728    0.03132
 18 O     0.00000   -0.01310   -0.01003
 19 Sn   -0.00000    0.04556    0.09148
 20 Sn   -0.00000    0.12940   -0.40653
 21 O    -0.07437    0.07021    0.10385
 22 O     0.07437    0.07021    0.10385
 23 O    -0.00000    0.00425   -0.02608
 24 O    -0.00000    0.00004    1.29675
 25 Sn    0.00000   -0.00594   -2.18099
 26 Sn    0.00000   -0.00055    1.62296
 27 O    -2.41244   -0.02533   -0.79391
 28 O     2.41244   -0.02533   -0.79391
 29 O    -0.00000    0.00150   -0.22728
 30 O    -0.00000    0.00178    0.16571
 31 Sn   -0.00000    0.02287    0.98515
 32 Sn    0.00000   -0.02266    0.66536
 33 O    -0.95477    0.03083   -0.09135
 34 O     0.95477    0.03083   -0.09135
 35 O    -0.00000    0.00938   -0.56425
 36 O     0.00000   -0.00236   -0.00581
 37 Sn   -0.00000    0.00762   -0.01318
 38 Sn   -0.00000    0.01639   -0.00697
 39 O     0.01298   -0.00472    0.00274
 40 O    -0.01298   -0.00472    0.00274
 41 O     0.00000   -0.00231    0.03246
 42 O     0.00000   -0.00442   -0.01093
 43 Sn    0.00000   -0.00576    0.01478
 44 Sn    0.00000   -0.09088   -0.09620
 45 O    -0.10610    0.03906    0.04453
 46 O     0.10610    0.03906    0.04453
 47 O     0.00000   -0.01858   -0.02774
 48 O     0.00000   -0.00169    1.34077
 49 Sn   -0.00000    0.00456   -2.18268
 50 Sn    0.00000   -0.01339    1.64621
 51 O    -2.41226    0.02555   -0.79356
 52 O     2.41226    0.02555   -0.79356
 53 O    -0.00000    0.01441   -0.15997
 54 O    -0.00000    0.01243    0.13870
 55 Sn    0.00000   -0.02226    0.98799
 56 Sn    0.00000   -0.10477    0.45644
 57 O    -0.96248   -0.03283   -0.07847
 58 O     0.96248   -0.03283   -0.07847
 59 O    -0.00000    0.01092   -0.57746
 60 O     0.00000   -0.00110    0.00572
 61 Sn   -0.00000    0.00390   -0.01739
 62 Sn    0.00000   -0.01453   -0.01937
 63 O     0.00003    0.00118    0.00687
 64 O    -0.00003    0.00118    0.00687
 65 O    -0.00000    0.00921    0.05469
 66 O    -0.00000    0.01097   -0.00784
 67 Sn    0.00000   -0.01709    0.07622
 68 Sn    0.00000   -0.05480    0.00455
 69 O     0.05026    0.05330   -0.09436
 70 O    -0.05026    0.05330   -0.09436
 71 O    -0.00000    0.00469   -0.04221
 72 N     0.00000   -0.27515    0.03705
 73 N    -0.00000    0.09784    0.16313
 74 O    -0.00000    0.03093    0.01301
 75 O     0.00000   -0.01542   -0.11799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.769615   25.194849    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.082990   26.289981    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.438394   27.421818    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.118578   24.447968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.36   +inf  -457.910018    3      1      
iter:   2  10:17:20  -4.09  -3.71  -457.897585    4      1      
iter:   3  10:19:19  -4.57  -3.43  -457.904939    3      1      
iter:   4  10:21:17  -4.91  -4.26  -457.905108    3      1      
iter:   5  10:23:17  -5.09  -4.41  -457.905155    3      1      
iter:   6  10:25:17  -5.61  -4.54  -457.905380    2      1      
iter:   7  10:27:16  -5.84  -4.48  -457.904959    3      1      
iter:   8  10:29:29  -6.11  -4.76  -457.905131    2      1      
iter:   9  10:31:31  -6.46  -4.88  -457.904947    2      1      
iter:  10  10:33:27  -6.80  -4.90  -457.905144    2      1      
iter:  11  10:35:23  -7.30  -5.06  -457.905160    2      1      
iter:  12  10:37:19  -7.59  -5.11  -457.904993    2      1      

Converged after 12 iterations.

Dipole moment: (-61.812898, -42.717453, -0.530074) |e|*Ang

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

Kinetic:       +816.823583
Potential:     -771.683664
External:        +0.000000
XC:            -522.645637
Entropy (-ST):   -0.545945
Local:          +19.873698
--------------------------
Free energy:   -458.177966
Extrapolated:  -457.904993

Fermi level: -6.95755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08357    0.17313
  0   322     -7.02299    0.14622
  0   323     -6.98567    0.12663
  0   324     -6.81570    0.04331

  1   321     -7.09591    0.35537
  1   322     -7.02299    0.29245
  1   323     -6.98554    0.25312
  1   324     -6.48003    0.00372



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33956
  1 Sn   -0.00000    0.00140   -2.22793
  2 Sn   -0.00000    0.01378    1.64750
  3 O    -2.39032   -0.00031   -0.77409
  4 O     2.39032   -0.00031   -0.77409
  5 O     0.00000   -0.01524   -0.16375
  6 O     0.00000   -0.01486    0.13899
  7 Sn    0.00000   -0.00228    0.95284
  8 Sn   -0.00000    0.13724    0.50399
  9 O    -0.91756    0.01567   -0.03577
 10 O     0.91756    0.01567   -0.03577
 11 O    -0.00000    0.01794   -0.56484
 12 O    -0.00000    0.00328    0.01724
 13 Sn   -0.00000    0.00683   -0.01484
 14 Sn   -0.00000    0.00738    0.02099
 15 O     0.00696    0.00129   -0.00125
 16 O    -0.00696    0.00129   -0.00125
 17 O     0.00000   -0.00746    0.03040
 18 O     0.00000   -0.01347   -0.01037
 19 Sn   -0.00000    0.04526    0.09069
 20 Sn   -0.00000    0.13111   -0.40313
 21 O    -0.07379    0.06993    0.10339
 22 O     0.07379    0.06993    0.10339
 23 O    -0.00000    0.00391   -0.02568
 24 O    -0.00000    0.00004    1.29644
 25 Sn    0.00000   -0.00594   -2.18119
 26 Sn    0.00000   -0.00055    1.62266
 27 O    -2.41252   -0.02533   -0.79409
 28 O     2.41252   -0.02533   -0.79409
 29 O    -0.00000    0.00150   -0.22737
 30 O    -0.00000    0.00178    0.16563
 31 Sn   -0.00000    0.02288    0.98521
 32 Sn    0.00000   -0.02265    0.66571
 33 O    -0.95473    0.03084   -0.09147
 34 O     0.95473    0.03084   -0.09147
 35 O    -0.00000    0.00938   -0.56442
 36 O     0.00000   -0.00236   -0.00619
 37 Sn   -0.00000    0.00758   -0.01250
 38 Sn   -0.00000    0.01642   -0.00668
 39 O     0.01285   -0.00470    0.00255
 40 O    -0.01285   -0.00470    0.00255
 41 O     0.00000   -0.00250    0.03181
 42 O     0.00000   -0.00436   -0.01090
 43 Sn    0.00000   -0.00550    0.01462
 44 Sn    0.00000   -0.09125   -0.11288
 45 O    -0.10397    0.03592    0.04311
 46 O     0.10397    0.03592    0.04311
 47 O     0.00000   -0.01820   -0.02745
 48 O     0.00000   -0.00170    1.34046
 49 Sn   -0.00000    0.00455   -2.18288
 50 Sn    0.00000   -0.01339    1.64590
 51 O    -2.41233    0.02555   -0.79374
 52 O     2.41233    0.02555   -0.79374
 53 O    -0.00000    0.01440   -0.16006
 54 O    -0.00000    0.01243    0.13862
 55 Sn    0.00000   -0.02226    0.98805
 56 Sn    0.00000   -0.10478    0.45680
 57 O    -0.96244   -0.03283   -0.07858
 58 O     0.96244   -0.03283   -0.07858
 59 O    -0.00000    0.01091   -0.57762
 60 O     0.00000   -0.00111    0.00535
 61 Sn   -0.00000    0.00397   -0.01677
 62 Sn    0.00000   -0.01450   -0.01894
 63 O    -0.00008    0.00114    0.00666
 64 O     0.00008    0.00114    0.00666
 65 O    -0.00000    0.00941    0.05398
 66 O    -0.00000    0.01124   -0.00790
 67 Sn    0.00000   -0.01732    0.07458
 68 Sn    0.00000   -0.05521    0.00426
 69 O     0.04900    0.05235   -0.09209
 70 O    -0.04900    0.05235   -0.09209
 71 O    -0.00000    0.00475   -0.04186
 72 N     0.00000   -0.26866    0.07131
 73 N    -0.00000    0.09347    0.14654
 74 O     0.00000   -0.06416   -0.01027
 75 O    -0.00000    0.03866   -0.08163

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.761826   25.196875    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.082123   26.290229    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.446187   27.419589    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.110569   24.447351    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:47:53  -3.40   +inf  -457.916626    3      1      
iter:   2  10:49:53  -4.05  -3.53  -457.898087    4      1      
iter:   3  10:51:53  -4.49  -3.20  -457.906755    4      1      
iter:   4  10:53:52  -5.01  -4.23  -457.906094    3      1      
iter:   5  10:55:51  -5.33  -4.28  -457.906391    2      1      
iter:   6  10:57:51  -5.47  -4.43  -457.906945    2      1      
iter:   7  10:59:51  -5.78  -4.43  -457.906593    3      1      
iter:   8  11:01:50  -6.06  -4.76  -457.906516    2      1      
iter:   9  11:03:50  -6.55  -4.94  -457.906433    2      1      
iter:  10  11:05:50  -6.92  -5.00  -457.906533    2      1      
iter:  11  11:07:49  -7.17  -5.09  -457.906522    2      1      
iter:  12  11:09:49  -7.51  -5.24  -457.906431    2      1      

Converged after 12 iterations.

Dipole moment: (-61.812731, -42.716053, -0.531540) |e|*Ang

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

Kinetic:       +816.828899
Potential:     -771.692279
External:        +0.000000
XC:            -522.644660
Entropy (-ST):   -0.546297
Local:          +19.874757
--------------------------
Free energy:   -458.179580
Extrapolated:  -457.906431

Fermi level: -6.95865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08423    0.17296
  0   322     -7.02425    0.14630
  0   323     -6.98651    0.12649
  0   324     -6.81688    0.04334

  1   321     -7.09664    0.35510
  1   322     -7.02432    0.29268
  1   323     -6.98637    0.25282
  1   324     -6.48124    0.00372



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33938
  1 Sn   -0.00000    0.00140   -2.22778
  2 Sn   -0.00000    0.01378    1.64774
  3 O    -2.39008   -0.00031   -0.77381
  4 O     2.39008   -0.00031   -0.77381
  5 O     0.00000   -0.01524   -0.16365
  6 O     0.00000   -0.01486    0.13890
  7 Sn    0.00000   -0.00228    0.95309
  8 Sn   -0.00000    0.13724    0.50446
  9 O    -0.91751    0.01566   -0.03588
 10 O     0.91751    0.01566   -0.03588
 11 O    -0.00000    0.01794   -0.56506
 12 O    -0.00000    0.00330    0.01682
 13 Sn   -0.00000    0.00682   -0.01407
 14 Sn   -0.00000    0.00735    0.02115
 15 O     0.00686    0.00134   -0.00141
 16 O    -0.00686    0.00134   -0.00141
 17 O     0.00000   -0.00764    0.02934
 18 O     0.00000   -0.01383   -0.01066
 19 Sn   -0.00000    0.04510    0.08993
 20 Sn   -0.00000    0.13260   -0.40025
 21 O    -0.07331    0.06963    0.10326
 22 O     0.07331    0.06963    0.10326
 23 O    -0.00000    0.00355   -0.02512
 24 O    -0.00000    0.00004    1.29626
 25 Sn    0.00000   -0.00594   -2.18103
 26 Sn    0.00000   -0.00055    1.62291
 27 O    -2.41228   -0.02533   -0.79381
 28 O     2.41228   -0.02533   -0.79381
 29 O    -0.00000    0.00150   -0.22727
 30 O    -0.00000    0.00178    0.16555
 31 Sn   -0.00000    0.02288    0.98546
 32 Sn    0.00000   -0.02266    0.66616
 33 O    -0.95468    0.03084   -0.09158
 34 O     0.95468    0.03084   -0.09158
 35 O    -0.00000    0.00938   -0.56464
 36 O     0.00000   -0.00237   -0.00661
 37 Sn   -0.00000    0.00751   -0.01161
 38 Sn   -0.00000    0.01643   -0.00631
 39 O     0.01272   -0.00472    0.00237
 40 O    -0.01272   -0.00472    0.00237
 41 O     0.00000   -0.00264    0.03099
 42 O     0.00000   -0.00424   -0.01100
 43 Sn    0.00000   -0.00559    0.01404
 44 Sn    0.00000   -0.09098   -0.13041
 45 O    -0.10111    0.03224    0.04106
 46 O     0.10111    0.03224    0.04106
 47 O     0.00000   -0.01767   -0.02656
 48 O     0.00000   -0.00171    1.34027
 49 Sn   -0.00000    0.00456   -2.18273
 50 Sn    0.00000   -0.01339    1.64615
 51 O    -2.41209    0.02555   -0.79346
 52 O     2.41209    0.02555   -0.79346
 53 O    -0.00000    0.01441   -0.15996
 54 O    -0.00000    0.01243    0.13854
 55 Sn    0.00000   -0.02226    0.98829
 56 Sn    0.00000   -0.10477    0.45727
 57 O    -0.96239   -0.03283   -0.07870
 58 O     0.96239   -0.03283   -0.07870
 59 O    -0.00000    0.01092   -0.57785
 60 O     0.00000   -0.00112    0.00495
 61 Sn   -0.00000    0.00404   -0.01596
 62 Sn    0.00000   -0.01447   -0.01840
 63 O    -0.00018    0.00112    0.00645
 64 O     0.00018    0.00112    0.00645
 65 O    -0.00000    0.00962    0.05325
 66 O    -0.00000    0.01144   -0.00794
 67 Sn    0.00000   -0.01735    0.07321
 68 Sn    0.00000   -0.05575    0.00440
 69 O     0.04743    0.05161   -0.08909
 70 O    -0.04743    0.05161   -0.08909
 71 O    -0.00000    0.00452   -0.04097
 72 N     0.00000   -0.29850    0.12125
 73 N    -0.00000    0.09667    0.14167
 74 O     0.00000   -0.12055   -0.01043
 75 O    -0.00000    0.07064   -0.06934

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.756386   25.199113    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.083119   26.290206    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.455475   27.416167    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.104271   24.447035    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.41   +inf  -457.923989    3      1      
iter:   2  11:23:18  -3.97  -3.39  -457.902294    4      1      
iter:   3  11:25:18  -4.37  -3.05  -457.908424    4      1      
iter:   4  11:27:18  -4.98  -4.02  -457.907687    3      1      
iter:   5  11:29:18  -5.29  -4.21  -457.907282    2      1      
iter:   6  11:31:17  -5.38  -4.31  -457.907521    3      1      
iter:   7  11:33:15  -5.70  -4.52  -457.907386    2      1      
iter:   8  11:35:14  -5.95  -4.59  -457.907624    3      1      
iter:   9  11:37:14  -6.36  -4.71  -457.907333    3      1      
iter:  10  11:39:13  -6.70  -4.79  -457.907379    2      1      
iter:  11  11:41:11  -7.00  -4.89  -457.907501    2      1      
iter:  12  11:43:10  -7.24  -5.02  -457.907428    2      1      
iter:  13  11:45:10  -7.63  -5.19  -457.907472    2      1      

Converged after 13 iterations.

Dipole moment: (-61.812656, -42.715018, -0.531585) |e|*Ang

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

Kinetic:       +816.991999
Potential:     -771.824258
External:        +0.000000
XC:            -522.678592
Entropy (-ST):   -0.546289
Local:          +19.876522
--------------------------
Free energy:   -458.180617
Extrapolated:  -457.907472

Fermi level: -6.95831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08344    0.17279
  0   322     -7.02372    0.14621
  0   323     -6.98608    0.12644
  0   324     -6.81673    0.04341

  1   321     -7.09596    0.35486
  1   322     -7.02384    0.29254
  1   323     -6.98591    0.25270
  1   324     -6.48108    0.00373



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34006
  1 Sn   -0.00000    0.00140   -2.22742
  2 Sn   -0.00000    0.01378    1.64795
  3 O    -2.39022   -0.00031   -0.77402
  4 O     2.39022   -0.00031   -0.77402
  5 O     0.00000   -0.01524   -0.16412
  6 O     0.00000   -0.01486    0.13854
  7 Sn    0.00000   -0.00228    0.95347
  8 Sn   -0.00000    0.13724    0.50470
  9 O    -0.91756    0.01566   -0.03598
 10 O     0.91756    0.01566   -0.03598
 11 O    -0.00000    0.01795   -0.56540
 12 O    -0.00000    0.00331    0.01640
 13 Sn   -0.00000    0.00680   -0.01342
 14 Sn   -0.00000    0.00735    0.02162
 15 O     0.00673    0.00138   -0.00154
 16 O    -0.00673    0.00138   -0.00154
 17 O     0.00000   -0.00778    0.02856
 18 O     0.00000   -0.01410   -0.01056
 19 Sn   -0.00000    0.04490    0.08953
 20 Sn   -0.00000    0.13354   -0.39753
 21 O    -0.07294    0.06932    0.10322
 22 O     0.07294    0.06932    0.10322
 23 O    -0.00000    0.00332   -0.02482
 24 O    -0.00000    0.00004    1.29694
 25 Sn    0.00000   -0.00594   -2.18067
 26 Sn    0.00000   -0.00055    1.62311
 27 O    -2.41242   -0.02533   -0.79401
 28 O     2.41242   -0.02533   -0.79401
 29 O    -0.00000    0.00150   -0.22774
 30 O    -0.00000    0.00178    0.16519
 31 Sn   -0.00000    0.02288    0.98585
 32 Sn    0.00000   -0.02266    0.66640
 33 O    -0.95473    0.03084   -0.09169
 34 O     0.95473    0.03084   -0.09169
 35 O    -0.00000    0.00938   -0.56498
 36 O     0.00000   -0.00238   -0.00701
 37 Sn   -0.00000    0.00750   -0.01095
 38 Sn   -0.00000    0.01646   -0.00568
 39 O     0.01258   -0.00475    0.00223
 40 O    -0.01258   -0.00475    0.00223
 41 O     0.00000   -0.00267    0.03038
 42 O     0.00000   -0.00419   -0.01071
 43 Sn    0.00000   -0.00557    0.01357
 44 Sn    0.00000   -0.09342   -0.13874
 45 O    -0.09859    0.02897    0.03951
 46 O     0.09859    0.02897    0.03951
 47 O     0.00000   -0.01730   -0.02575
 48 O     0.00000   -0.00169    1.34096
 49 Sn   -0.00000    0.00456   -2.18237
 50 Sn    0.00000   -0.01339    1.64636
 51 O    -2.41223    0.02555   -0.79366
 52 O     2.41223    0.02555   -0.79366
 53 O    -0.00000    0.01440   -0.16044
 54 O    -0.00000    0.01243    0.13818
 55 Sn    0.00000   -0.02226    0.98868
 56 Sn    0.00000   -0.10477    0.45750
 57 O    -0.96245   -0.03283   -0.07880
 58 O     0.96245   -0.03283   -0.07880
 59 O    -0.00000    0.01091   -0.57819
 60 O     0.00000   -0.00111    0.00457
 61 Sn   -0.00000    0.00404   -0.01522
 62 Sn    0.00000   -0.01450   -0.01761
 63 O    -0.00029    0.00110    0.00632
 64 O     0.00029    0.00110    0.00632
 65 O    -0.00000    0.00970    0.05283
 66 O    -0.00000    0.01154   -0.00760
 67 Sn    0.00000   -0.01716    0.07186
 68 Sn    0.00000   -0.05577    0.00369
 69 O     0.04545    0.05044   -0.08560
 70 O    -0.04545    0.05044   -0.08560
 71 O    -0.00000    0.00435   -0.04023
 72 N     0.00000   -0.32107    0.07996
 73 N    -0.00000    0.09501    0.13083
 74 O     0.00000   -0.03052    0.05231
 75 O    -0.00000    0.04583   -0.06676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.744979   25.200542    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.088046   26.286250    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.480404   27.404313    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.089544   24.445244    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.57   +inf  -457.929775    3      1      
iter:   2  11:56:11  -3.31  -3.25  -457.907797    4      1      
iter:   3  11:58:10  -3.80  -2.95  -457.910633    4      1      
iter:   4  12:00:10  -4.25  -3.68  -457.908264    3      1      
iter:   5  12:02:09  -4.41  -3.86  -457.907683    3      1      
iter:   6  12:04:08  -4.64  -3.91  -457.908711    3      1      
iter:   7  12:06:07  -5.13  -4.09  -457.908045    2      1      
iter:   8  12:08:06  -5.25  -4.23  -457.908671    3      1      
iter:   9  12:10:06  -5.58  -4.40  -457.908093    3      1      
iter:  10  12:12:05  -5.93  -4.47  -457.908261    2      1      
iter:  11  12:14:05  -6.27  -4.56  -457.908338    3      1      
iter:  12  12:16:05  -6.64  -4.73  -457.908196    2      1      
iter:  13  12:18:05  -6.99  -4.81  -457.908411    2      1      
iter:  14  12:20:04  -6.84  -4.83  -457.908240    2      1      
iter:  15  12:22:03  -7.38  -5.01  -457.908268    2      1      
iter:  16  12:24:01  -7.65  -5.05  -457.908242    2      1      

Converged after 16 iterations.

Dipole moment: (-61.812345, -42.712597, -0.530304) |e|*Ang

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

Kinetic:       +817.286291
Potential:     -772.051682
External:        +0.000000
XC:            -522.744754
Entropy (-ST):   -0.546873
Local:          +19.875339
--------------------------
Free energy:   -458.181679
Extrapolated:  -457.908242

Fermi level: -6.95734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08168    0.17248
  0   322     -7.02275    0.14621
  0   323     -6.98508    0.12642
  0   324     -6.81566    0.04337

  1   321     -7.09435    0.35439
  1   322     -7.02299    0.29265
  1   323     -6.98488    0.25262
  1   324     -6.48004    0.00373



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33966
  1 Sn   -0.00000    0.00140   -2.22746
  2 Sn   -0.00000    0.01378    1.64789
  3 O    -2.39014   -0.00031   -0.77424
  4 O     2.39014   -0.00031   -0.77424
  5 O     0.00000   -0.01524   -0.16443
  6 O     0.00000   -0.01487    0.13823
  7 Sn    0.00000   -0.00227    0.95368
  8 Sn   -0.00000    0.13726    0.50543
  9 O    -0.91751    0.01566   -0.03625
 10 O     0.91751    0.01566   -0.03625
 11 O    -0.00000    0.01795   -0.56577
 12 O    -0.00000    0.00335    0.01567
 13 Sn   -0.00000    0.00672   -0.01221
 14 Sn   -0.00000    0.00729    0.02191
 15 O     0.00654    0.00147   -0.00180
 16 O    -0.00654    0.00147   -0.00180
 17 O     0.00000   -0.00815    0.02660
 18 O     0.00000   -0.01499   -0.01103
 19 Sn   -0.00000    0.04517    0.08871
 20 Sn   -0.00000    0.13812   -0.38792
 21 O    -0.07210    0.06931    0.10325
 22 O     0.07210    0.06931    0.10325
 23 O    -0.00000    0.00323   -0.02304
 24 O    -0.00000    0.00004    1.29654
 25 Sn    0.00000   -0.00594   -2.18070
 26 Sn    0.00000   -0.00055    1.62306
 27 O    -2.41234   -0.02533   -0.79424
 28 O     2.41234   -0.02533   -0.79424
 29 O    -0.00000    0.00150   -0.22805
 30 O    -0.00000    0.00178    0.16487
 31 Sn   -0.00000    0.02288    0.98605
 32 Sn    0.00000   -0.02265    0.66709
 33 O    -0.95467    0.03083   -0.09197
 34 O     0.95467    0.03083   -0.09197
 35 O    -0.00000    0.00937   -0.56536
 36 O     0.00000   -0.00242   -0.00774
 37 Sn   -0.00000    0.00741   -0.00917
 38 Sn   -0.00000    0.01647   -0.00494
 39 O     0.01230   -0.00474    0.00200
 40 O    -0.01230   -0.00474    0.00200
 41 O     0.00000   -0.00301    0.02924
 42 O     0.00000   -0.00378   -0.01046
 43 Sn    0.00000   -0.00502    0.01523
 44 Sn    0.00000   -0.10140   -0.17561
 45 O    -0.09357    0.02232    0.03606
 46 O     0.09357    0.02232    0.03606
 47 O     0.00000   -0.01740   -0.02342
 48 O     0.00000   -0.00171    1.34055
 49 Sn   -0.00000    0.00456   -2.18239
 50 Sn    0.00000   -0.01339    1.64629
 51 O    -2.41215    0.02555   -0.79389
 52 O     2.41215    0.02555   -0.79389
 53 O    -0.00000    0.01441   -0.16074
 54 O    -0.00000    0.01243    0.13785
 55 Sn    0.00000   -0.02228    0.98892
 56 Sn    0.00000   -0.10480    0.45822
 57 O    -0.96240   -0.03282   -0.07906
 58 O     0.96240   -0.03282   -0.07906
 59 O    -0.00000    0.01091   -0.57855
 60 O     0.00000   -0.00112    0.00398
 61 Sn   -0.00000    0.00421   -0.01401
 62 Sn    0.00000   -0.01447   -0.01681
 63 O    -0.00048    0.00103    0.00605
 64 O     0.00048    0.00103    0.00605
 65 O    -0.00000    0.01008    0.05165
 66 O    -0.00000    0.01186   -0.00772
 67 Sn    0.00000   -0.01807    0.06894
 68 Sn    0.00000   -0.05500    0.00189
 69 O     0.04392    0.04888   -0.08157
 70 O    -0.04392    0.04888   -0.08157
 71 O    -0.00000    0.00427   -0.03822
 72 N     0.00000   -0.30498    0.03332
 73 N    -0.00000    0.08419    0.12533
 74 O    -0.00000    0.02583    0.09337
 75 O    -0.00000    0.10152   -0.01432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.734910   25.206819    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.095607   26.286938    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.508238   27.395705    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.079386   24.444554    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:34:57  -2.54   +inf  -457.923033    3      1      
iter:   2  12:36:57  -3.31  -3.38  -457.902485    4      1      
iter:   3  12:38:56  -3.79  -3.08  -457.910491    4      1      
iter:   4  12:40:56  -4.23  -3.84  -457.909180    3      1      
iter:   5  12:42:55  -4.51  -3.96  -457.909149    2      1      
iter:   6  12:44:53  -4.52  -4.04  -457.910252    3      1      
iter:   7  12:46:52  -4.81  -4.07  -457.909661    3      1      
iter:   8  12:48:51  -5.17  -4.27  -457.909525    2      1      
iter:   9  12:50:50  -5.68  -4.55  -457.909358    3      1      
iter:  10  12:52:50  -6.02  -4.59  -457.909726    2      1      
iter:  11  12:54:49  -6.27  -4.66  -457.909511    3      1      
iter:  12  12:56:49  -6.57  -4.89  -457.909258    2      1      
iter:  13  12:58:48  -6.87  -4.76  -457.909662    3      1      
iter:  14  13:00:47  -6.93  -4.92  -457.909441    2      1      
iter:  15  13:02:46  -7.34  -5.16  -457.909509    2      1      
iter:  16  13:04:45  -7.89  -5.34  -457.909478    2      1      

Converged after 16 iterations.

Dipole moment: (-61.812102, -42.710180, -0.527767) |e|*Ang

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

Kinetic:       +817.529950
Potential:     -772.243470
External:        +0.000000
XC:            -522.799077
Entropy (-ST):   -0.547310
Local:          +19.876773
--------------------------
Free energy:   -458.183133
Extrapolated:  -457.909478

Fermi level: -6.95536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.07916    0.17227
  0   322     -7.02090    0.14627
  0   323     -6.98295    0.12634
  0   324     -6.81342    0.04328

  1   321     -7.09197    0.35411
  1   322     -7.02124    0.29289
  1   323     -6.98272    0.25244
  1   324     -6.47780    0.00372



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33942
  1 Sn   -0.00000    0.00140   -2.22686
  2 Sn   -0.00000    0.01378    1.64851
  3 O    -2.39006   -0.00031   -0.77439
  4 O     2.39006   -0.00031   -0.77439
  5 O     0.00000   -0.01524   -0.16490
  6 O     0.00000   -0.01487    0.13780
  7 Sn    0.00000   -0.00227    0.95410
  8 Sn   -0.00000    0.13724    0.50595
  9 O    -0.91753    0.01567   -0.03639
 10 O     0.91753    0.01567   -0.03639
 11 O    -0.00000    0.01797   -0.56598
 12 O    -0.00000    0.00336    0.01549
 13 Sn   -0.00000    0.00669   -0.01162
 14 Sn   -0.00000    0.00718    0.02181
 15 O     0.00633    0.00156   -0.00179
 16 O    -0.00633    0.00156   -0.00179
 17 O     0.00000   -0.00828    0.02597
 18 O     0.00000   -0.01512   -0.01113
 19 Sn   -0.00000    0.04422    0.08690
 20 Sn   -0.00000    0.13863   -0.38638
 21 O    -0.07150    0.06860    0.10247
 22 O     0.07150    0.06860    0.10247
 23 O    -0.00000    0.00267   -0.02323
 24 O    -0.00000    0.00004    1.29630
 25 Sn    0.00000   -0.00594   -2.18011
 26 Sn    0.00000   -0.00055    1.62366
 27 O    -2.41227   -0.02533   -0.79438
 28 O     2.41227   -0.02533   -0.79438
 29 O    -0.00000    0.00150   -0.22852
 30 O    -0.00000    0.00178    0.16444
 31 Sn   -0.00000    0.02287    0.98645
 32 Sn    0.00000   -0.02264    0.66761
 33 O    -0.95469    0.03084   -0.09210
 34 O     0.95469    0.03084   -0.09210
 35 O    -0.00000    0.00935   -0.56557
 36 O     0.00000   -0.00242   -0.00785
 37 Sn   -0.00000    0.00737   -0.00898
 38 Sn   -0.00000    0.01658   -0.00474
 39 O     0.01209   -0.00477    0.00198
 40 O    -0.01209   -0.00477    0.00198
 41 O     0.00000   -0.00322    0.02868
 42 O     0.00000   -0.00391   -0.01041
 43 Sn    0.00000   -0.00547    0.01332
 44 Sn    0.00000   -0.09765   -0.19771
 45 O    -0.09036    0.01756    0.03368
 46 O     0.09036    0.01756    0.03368
 47 O     0.00000   -0.01637   -0.02239
 48 O     0.00000   -0.00171    1.34031
 49 Sn   -0.00000    0.00455   -2.18180
 50 Sn    0.00000   -0.01339    1.64691
 51 O    -2.41208    0.02555   -0.79403
 52 O     2.41208    0.02555   -0.79403
 53 O    -0.00000    0.01441   -0.16121
 54 O    -0.00000    0.01243    0.13742
 55 Sn    0.00000   -0.02227    0.98933
 56 Sn    0.00000   -0.10479    0.45873
 57 O    -0.96242   -0.03284   -0.07920
 58 O     0.96242   -0.03284   -0.07920
 59 O    -0.00000    0.01091   -0.57878
 60 O     0.00000   -0.00112    0.00368
 61 Sn   -0.00000    0.00425   -0.01332
 62 Sn    0.00000   -0.01448   -0.01617
 63 O    -0.00067    0.00096    0.00603
 64 O     0.00067    0.00096    0.00603
 65 O    -0.00000    0.01026    0.05130
 66 O    -0.00000    0.01215   -0.00715
 67 Sn    0.00000   -0.01709    0.06642
 68 Sn    0.00000   -0.05524    0.00103
 69 O     0.04207    0.04843   -0.07814
 70 O    -0.04207    0.04843   -0.07814
 71 O    -0.00000    0.00379   -0.03792
 72 N     0.00000   -0.30139    0.01975
 73 N     0.00000   -0.04653   -0.02240
 74 O    -0.00000    0.06843    0.25884
 75 O    -0.00000    0.14352    0.00549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.734801   25.210165    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.096846   26.290207    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.509228   27.399139    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.080727   24.445568    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -4.01   +inf  -457.905107    3      1      
iter:   2  13:17:19  -4.57  -3.57  -457.932128    4      1      
iter:   3  13:19:19  -4.93  -3.31  -457.911630    4      1      
iter:   4  13:21:18  -5.28  -4.05  -457.910210    3      1      
iter:   5  13:23:17  -5.33  -4.29  -457.910287    3      1      
iter:   6  13:25:16  -6.24  -4.49  -457.910706    3      1      
iter:   7  13:27:16  -6.52  -4.69  -457.910568    3      1      
iter:   8  13:29:14  -6.64  -4.95  -457.910591    2      1      
iter:   9  13:31:13  -6.94  -4.98  -457.910444    2      1      
iter:  10  13:33:12  -7.24  -5.09  -457.910524    2      1      
iter:  11  13:35:12  -7.85  -5.18  -457.910496    2      1      

Converged after 11 iterations.

Dipole moment: (-61.812168, -42.709701, -0.528325) |e|*Ang

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

Kinetic:       +817.395210
Potential:     -772.136329
External:        +0.000000
XC:            -522.772279
Entropy (-ST):   -0.547388
Local:          +19.876595
--------------------------
Free energy:   -458.184190
Extrapolated:  -457.910496

Fermi level: -6.95605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08005    0.17235
  0   322     -7.02173    0.14635
  0   323     -6.98352    0.12628
  0   324     -6.81414    0.04329

  1   321     -7.09279    0.35421
  1   322     -7.02207    0.29303
  1   323     -6.98330    0.25232
  1   324     -6.47852    0.00372



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33950
  1 Sn   -0.00000    0.00140   -2.22768
  2 Sn   -0.00000    0.01378    1.64827
  3 O    -2.38981   -0.00031   -0.77393
  4 O     2.38981   -0.00031   -0.77393
  5 O     0.00000   -0.01524   -0.16414
  6 O     0.00000   -0.01487    0.13843
  7 Sn    0.00000   -0.00228    0.95388
  8 Sn   -0.00000    0.13724    0.50576
  9 O    -0.91746    0.01567   -0.03611
 10 O     0.91746    0.01567   -0.03611
 11 O    -0.00000    0.01797   -0.56574
 12 O    -0.00000    0.00338    0.01557
 13 Sn   -0.00000    0.00661   -0.01175
 14 Sn   -0.00000    0.00719    0.02178
 15 O     0.00649    0.00155   -0.00185
 16 O    -0.00649    0.00155   -0.00185
 17 O     0.00000   -0.00815    0.02608
 18 O     0.00000   -0.01497   -0.01143
 19 Sn   -0.00000    0.04431    0.08767
 20 Sn   -0.00000    0.13770   -0.38523
 21 O    -0.07153    0.06875    0.10220
 22 O     0.07153    0.06875    0.10220
 23 O    -0.00000    0.00294   -0.02356
 24 O    -0.00000    0.00004    1.29639
 25 Sn    0.00000   -0.00593   -2.18093
 26 Sn    0.00000   -0.00055    1.62343
 27 O    -2.41201   -0.02533   -0.79392
 28 O     2.41201   -0.02533   -0.79392
 29 O    -0.00000    0.00150   -0.22778
 30 O    -0.00000    0.00178    0.16507
 31 Sn   -0.00000    0.02288    0.98623
 32 Sn    0.00000   -0.02265    0.66741
 33 O    -0.95463    0.03084   -0.09182
 34 O     0.95463    0.03084   -0.09182
 35 O    -0.00000    0.00936   -0.56533
 36 O     0.00000   -0.00242   -0.00781
 37 Sn   -0.00000    0.00737   -0.00902
 38 Sn   -0.00000    0.01657   -0.00479
 39 O     0.01225   -0.00477    0.00196
 40 O    -0.01225   -0.00477    0.00196
 41 O     0.00000   -0.00322    0.02868
 42 O     0.00000   -0.00397   -0.01070
 43 Sn    0.00000   -0.00511    0.01505
 44 Sn    0.00000   -0.09796   -0.17741
 45 O    -0.09246    0.01886    0.03584
 46 O     0.09246    0.01886    0.03584
 47 O     0.00000   -0.01649   -0.02336
 48 O     0.00000   -0.00171    1.34040
 49 Sn   -0.00000    0.00455   -2.18263
 50 Sn    0.00000   -0.01339    1.64668
 51 O    -2.41182    0.02555   -0.79357
 52 O     2.41182    0.02555   -0.79357
 53 O    -0.00000    0.01441   -0.16045
 54 O    -0.00000    0.01243    0.13805
 55 Sn    0.00000   -0.02227    0.98908
 56 Sn    0.00000   -0.10479    0.45857
 57 O    -0.96235   -0.03284   -0.07892
 58 O     0.96235   -0.03284   -0.07892
 59 O    -0.00000    0.01091   -0.57854
 60 O     0.00000   -0.00113    0.00379
 61 Sn   -0.00000    0.00433   -0.01341
 62 Sn    0.00000   -0.01446   -0.01621
 63 O    -0.00053    0.00097    0.00599
 64 O     0.00053    0.00097    0.00599
 65 O    -0.00000    0.01020    0.05116
 66 O    -0.00000    0.01209   -0.00763
 67 Sn    0.00000   -0.01746    0.06689
 68 Sn    0.00000   -0.05492    0.00121
 69 O     0.04128    0.04716   -0.07863
 70 O    -0.04128    0.04716   -0.07863
 71 O    -0.00000    0.00369   -0.03847
 72 N     0.00000   -0.27388    0.05110
 73 N     0.00000   -0.06885   -0.07885
 74 O    -0.00000    0.08281    0.25067
 75 O    -0.00000    0.13941   -0.01627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.740777   25.211532    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.100429   26.292311    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.508597   27.403828    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.086234   24.446715    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.62   +inf  -457.906276    3      1      
iter:   2  13:45:29  -4.31  -3.54  -457.929896    4      1      
iter:   3  13:47:28  -4.83  -3.33  -457.912073    4      1      
iter:   4  13:49:54  -4.95  -3.89  -457.909967    3      1      
iter:   5  13:51:50  -5.07  -4.05  -457.910398    3      1      
iter:   6  13:53:46  -5.93  -4.36  -457.910836    2      1      
iter:   7  13:55:42  -5.96  -4.39  -457.910547    3      1      
iter:   8  13:57:38  -6.29  -4.63  -457.910484    3      1      
iter:   9  13:59:33  -6.70  -4.72  -457.910705    2      1      
iter:  10  14:01:30  -6.57  -4.78  -457.910360    3      1      
iter:  11  14:03:25  -7.32  -4.87  -457.910411    2      1      
iter:  12  14:05:21  -7.51  -4.95  -457.910408    2      1      

Converged after 12 iterations.

Dipole moment: (-61.812312, -42.710138, -0.529014) |e|*Ang

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

Kinetic:       +817.223829
Potential:     -772.000855
External:        +0.000000
XC:            -522.735182
Entropy (-ST):   -0.547134
Local:          +19.875367
--------------------------
Free energy:   -458.183975
Extrapolated:  -457.910408

Fermi level: -6.95672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08111    0.17250
  0   322     -7.02232    0.14630
  0   323     -6.98426    0.12632
  0   324     -6.81474    0.04327

  1   321     -7.09379    0.35444
  1   322     -7.02260    0.29288
  1   323     -6.98405    0.25240
  1   324     -6.47910    0.00371



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33953
  1 Sn   -0.00000    0.00139   -2.22772
  2 Sn   -0.00000    0.01378    1.64801
  3 O    -2.38988   -0.00031   -0.77404
  4 O     2.38988   -0.00031   -0.77404
  5 O     0.00000   -0.01524   -0.16409
  6 O     0.00000   -0.01487    0.13849
  7 Sn    0.00000   -0.00228    0.95365
  8 Sn   -0.00000    0.13724    0.50545
  9 O    -0.91750    0.01567   -0.03609
 10 O     0.91750    0.01567   -0.03609
 11 O    -0.00000    0.01797   -0.56555
 12 O    -0.00000    0.00338    0.01598
 13 Sn   -0.00000    0.00655   -0.01240
 14 Sn   -0.00000    0.00717    0.02150
 15 O     0.00659    0.00155   -0.00167
 16 O    -0.00659    0.00155   -0.00167
 17 O     0.00000   -0.00797    0.02705
 18 O     0.00000   -0.01457   -0.01147
 19 Sn   -0.00000    0.04456    0.08948
 20 Sn   -0.00000    0.13544   -0.38688
 21 O    -0.07214    0.06924    0.10271
 22 O     0.07214    0.06924    0.10271
 23 O    -0.00000    0.00323   -0.02367
 24 O    -0.00000    0.00004    1.29642
 25 Sn    0.00000   -0.00593   -2.18098
 26 Sn    0.00000   -0.00055    1.62317
 27 O    -2.41208   -0.02533   -0.79403
 28 O     2.41208   -0.02533   -0.79403
 29 O    -0.00000    0.00150   -0.22772
 30 O    -0.00000    0.00178    0.16514
 31 Sn   -0.00000    0.02288    0.98600
 32 Sn    0.00000   -0.02263    0.66710
 33 O    -0.95467    0.03084   -0.09181
 34 O     0.95467    0.03084   -0.09181
 35 O    -0.00000    0.00935   -0.56514
 36 O     0.00000   -0.00243   -0.00742
 37 Sn   -0.00000    0.00744   -0.00982
 38 Sn   -0.00000    0.01660   -0.00520
 39 O     0.01236   -0.00476    0.00216
 40 O    -0.01236   -0.00476    0.00216
 41 O     0.00000   -0.00326    0.02935
 42 O     0.00000   -0.00420   -0.01070
 43 Sn    0.00000   -0.00487    0.01627
 44 Sn    0.00000   -0.09629   -0.15825
 45 O    -0.09604    0.02218    0.03893
 46 O     0.09604    0.02218    0.03893
 47 O     0.00000   -0.01716   -0.02410
 48 O     0.00000   -0.00171    1.34043
 49 Sn   -0.00000    0.00454   -2.18267
 50 Sn    0.00000   -0.01339    1.64641
 51 O    -2.41189    0.02555   -0.79368
 52 O     2.41189    0.02555   -0.79368
 53 O    -0.00000    0.01441   -0.16040
 54 O    -0.00000    0.01243    0.13811
 55 Sn    0.00000   -0.02227    0.98888
 56 Sn    0.00000   -0.10479    0.45827
 57 O    -0.96239   -0.03284   -0.07891
 58 O     0.96239   -0.03284   -0.07891
 59 O    -0.00000    0.01092   -0.57835
 60 O     0.00000   -0.00113    0.00411
 61 Sn   -0.00000    0.00436   -0.01408
 62 Sn    0.00000   -0.01448   -0.01673
 63 O    -0.00043    0.00096    0.00621
 64 O     0.00043    0.00096    0.00621
 65 O    -0.00000    0.01008    0.05176
 66 O    -0.00000    0.01191   -0.00774
 67 Sn    0.00000   -0.01769    0.06790
 68 Sn    0.00000   -0.05416    0.00171
 69 O     0.04227    0.04718   -0.08093
 70 O    -0.04227    0.04718   -0.08093
 71 O    -0.00000    0.00401   -0.03916
 72 N     0.00000   -0.30401    0.07609
 73 N     0.00000   -0.08230   -0.01663
 74 O    -0.00000    0.04889    0.18021
 75 O    -0.00000    0.14662   -0.03282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.748861   25.210782    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.101485   26.294053    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.501024   27.409298    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.093366   24.447076    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.34   +inf  -457.906518    3      1      
iter:   2  14:20:10  -4.11  -3.76  -457.918648    3      1      
iter:   3  14:22:09  -4.60  -3.57  -457.910340    3      1      
iter:   4  14:24:08  -4.89  -4.06  -457.909459    3      1      
iter:   5  14:26:07  -5.05  -4.23  -457.909843    3      1      
iter:   6  14:28:06  -5.47  -4.37  -457.909701    3      1      
iter:   7  14:30:06  -5.80  -4.48  -457.909620    3      1      
iter:   8  14:32:04  -5.98  -4.64  -457.909505    3      1      
iter:   9  14:34:04  -6.37  -4.75  -457.909571    2      1      
iter:  10  14:36:03  -6.74  -4.85  -457.909627    2      1      
iter:  11  14:38:02  -7.19  -4.96  -457.909467    2      1      
iter:  12  14:40:01  -7.58  -4.96  -457.909539    2      1      

Converged after 12 iterations.

Dipole moment: (-61.812478, -42.711344, -0.528695) |e|*Ang

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

Kinetic:       +817.093743
Potential:     -771.898202
External:        +0.000000
XC:            -522.707173
Entropy (-ST):   -0.546710
Local:          +19.875448
--------------------------
Free energy:   -458.182894
Extrapolated:  -457.909539

Fermi level: -6.95623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08111    0.17268
  0   322     -7.02157    0.14617
  0   323     -6.98391    0.12639
  0   324     -6.81452    0.04336

  1   321     -7.09368    0.35471
  1   322     -7.02178    0.29255
  1   323     -6.98371    0.25257
  1   324     -6.47888    0.00372



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33946
  1 Sn   -0.00000    0.00139   -2.22784
  2 Sn   -0.00000    0.01378    1.64782
  3 O    -2.38983   -0.00031   -0.77401
  4 O     2.38983   -0.00031   -0.77401
  5 O     0.00000   -0.01525   -0.16398
  6 O     0.00000   -0.01487    0.13867
  7 Sn    0.00000   -0.00228    0.95342
  8 Sn   -0.00000    0.13724    0.50509
  9 O    -0.91751    0.01568   -0.03604
 10 O     0.91751    0.01568   -0.03604
 11 O    -0.00000    0.01797   -0.56540
 12 O    -0.00000    0.00336    0.01628
 13 Sn   -0.00000    0.00656   -0.01296
 14 Sn   -0.00000    0.00720    0.02141
 15 O     0.00673    0.00150   -0.00158
 16 O    -0.00673    0.00150   -0.00158
 17 O     0.00000   -0.00783    0.02791
 18 O     0.00000   -0.01428   -0.01136
 19 Sn   -0.00000    0.04491    0.09097
 20 Sn   -0.00000    0.13389   -0.38944
 21 O    -0.07280    0.06974    0.10350
 22 O     0.07280    0.06974    0.10350
 23 O    -0.00000    0.00344   -0.02377
 24 O    -0.00000    0.00004    1.29635
 25 Sn    0.00000   -0.00593   -2.18110
 26 Sn    0.00000   -0.00055    1.62298
 27 O    -2.41203   -0.02533   -0.79400
 28 O     2.41203   -0.02533   -0.79400
 29 O    -0.00000    0.00150   -0.22761
 30 O    -0.00000    0.00178    0.16531
 31 Sn   -0.00000    0.02288    0.98577
 32 Sn    0.00000   -0.02263    0.66675
 33 O    -0.95468    0.03084   -0.09175
 34 O     0.95468    0.03084   -0.09175
 35 O    -0.00000    0.00935   -0.56499
 36 O     0.00000   -0.00242   -0.00713
 37 Sn   -0.00000    0.00751   -0.01042
 38 Sn   -0.00000    0.01658   -0.00552
 39 O     0.01253   -0.00475    0.00226
 40 O    -0.01253   -0.00475    0.00226
 41 O     0.00000   -0.00325    0.02999
 42 O     0.00000   -0.00432   -0.01078
 43 Sn    0.00000   -0.00491    0.01751
 44 Sn    0.00000   -0.09753   -0.14696
 45 O    -0.09888    0.02509    0.04132
 46 O     0.09888    0.02509    0.04132
 47 O     0.00000   -0.01780   -0.02442
 48 O     0.00000   -0.00172    1.34036
 49 Sn   -0.00000    0.00455   -2.18279
 50 Sn    0.00000   -0.01339    1.64622
 51 O    -2.41184    0.02555   -0.79365
 52 O     2.41184    0.02555   -0.79365
 53 O    -0.00000    0.01441   -0.16029
 54 O    -0.00000    0.01243    0.13828
 55 Sn    0.00000   -0.02227    0.98866
 56 Sn    0.00000   -0.10479    0.45791
 57 O    -0.96240   -0.03284   -0.07885
 58 O     0.96240   -0.03284   -0.07885
 59 O    -0.00000    0.01092   -0.57819
 60 O     0.00000   -0.00112    0.00439
 61 Sn   -0.00000    0.00432   -0.01473
 62 Sn    0.00000   -0.01450   -0.01724
 63 O    -0.00029    0.00099    0.00633
 64 O     0.00029    0.00099    0.00633
 65 O    -0.00000    0.00996    0.05221
 66 O    -0.00000    0.01172   -0.00787
 67 Sn    0.00000   -0.01770    0.06954
 68 Sn    0.00000   -0.05359    0.00230
 69 O     0.04422    0.04841   -0.08377
 70 O    -0.04422    0.04841   -0.08377
 71 O    -0.00000    0.00438   -0.03954
 72 N     0.00000   -0.34004    0.07765
 73 N     0.00000   -0.05535    0.01266
 74 O    -0.00000    0.00999    0.13201
 75 O    -0.00000    0.09402   -0.04253

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.752983   25.210054    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.103722   26.294728    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.499579   27.411895    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.093880   24.447231    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:52:40  -4.06   +inf  -457.904093    3      1      
iter:   2  14:54:39  -4.64  -3.62  -457.925986    4      1      
iter:   3  14:56:37  -5.02  -3.38  -457.910265    4      1      
iter:   4  14:58:37  -5.42  -3.93  -457.909213    3      1      
iter:   5  15:00:38  -5.47  -4.15  -457.908716    3      1      
iter:   6  15:02:38  -5.90  -4.50  -457.908994    3      1      
iter:   7  15:04:37  -6.15  -4.43  -457.908638    3      1      
iter:   8  15:06:36  -6.20  -4.76  -457.908578    3      1      
iter:   9  15:08:36  -6.81  -4.84  -457.908688    2      1      
iter:  10  15:10:36  -7.00  -4.95  -457.908511    3      1      
iter:  11  15:12:35  -7.76  -5.10  -457.908537    2      1      

Converged after 11 iterations.

Dipole moment: (-61.812507, -42.712374, -0.525960) |e|*Ang

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

Kinetic:       +816.924438
Potential:     -771.762129
External:        +0.000000
XC:            -522.670975
Entropy (-ST):   -0.546423
Local:          +19.873341
--------------------------
Free energy:   -458.181748
Extrapolated:  -457.908537

Fermi level: -6.95391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.07894    0.17274
  0   322     -7.01867    0.14588
  0   323     -6.98201    0.12662
  0   324     -6.81229    0.04339

  1   321     -7.09151    0.35482
  1   322     -7.01884    0.29193
  1   323     -6.98181    0.25302
  1   324     -6.47665    0.00373



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.33926
  1 Sn   -0.00000    0.00139   -2.22768
  2 Sn   -0.00000    0.01378    1.64790
  3 O    -2.38972   -0.00031   -0.77402
  4 O     2.38972   -0.00031   -0.77402
  5 O     0.00000   -0.01524   -0.16413
  6 O     0.00000   -0.01486    0.13854
  7 Sn    0.00000   -0.00228    0.95341
  8 Sn   -0.00000    0.13724    0.50514
  9 O    -0.91752    0.01567   -0.03613
 10 O     0.91752    0.01567   -0.03613
 11 O    -0.00000    0.01796   -0.56544
 12 O    -0.00000    0.00335    0.01625
 13 Sn   -0.00000    0.00660   -0.01323
 14 Sn   -0.00000    0.00722    0.02111
 15 O     0.00677    0.00147   -0.00163
 16 O    -0.00677    0.00147   -0.00163
 17 O     0.00000   -0.00784    0.02836
 18 O     0.00000   -0.01418   -0.01119
 19 Sn   -0.00000    0.04480    0.09099
 20 Sn   -0.00000    0.13271   -0.39500
 21 O    -0.07297    0.06967    0.10393
 22 O     0.07297    0.06967    0.10393
 23 O    -0.00000    0.00345   -0.02315
 24 O    -0.00000    0.00004    1.29615
 25 Sn    0.00000   -0.00593   -2.18094
 26 Sn    0.00000   -0.00055    1.62307
 27 O    -2.41192   -0.02533   -0.79401
 28 O     2.41192   -0.02533   -0.79401
 29 O    -0.00000    0.00150   -0.22775
 30 O    -0.00000    0.00178    0.16518
 31 Sn   -0.00000    0.02287    0.98577
 32 Sn    0.00000   -0.02264    0.66680
 33 O    -0.95469    0.03084   -0.09183
 34 O     0.95469    0.03084   -0.09183
 35 O    -0.00000    0.00936   -0.56502
 36 O     0.00000   -0.00240   -0.00718
 37 Sn   -0.00000    0.00751   -0.01079
 38 Sn   -0.00000    0.01656   -0.00589
 39 O     0.01259   -0.00476    0.00220
 40 O    -0.01259   -0.00476    0.00220
 41 O     0.00000   -0.00321    0.03014
 42 O     0.00000   -0.00437   -0.01087
 43 Sn    0.00000   -0.00545    0.01661
 44 Sn    0.00000   -0.09358   -0.14750
 45 O    -0.09839    0.02440    0.04080
 46 O     0.09839    0.02440    0.04080
 47 O     0.00000   -0.01747   -0.02408
 48 O     0.00000   -0.00172    1.34016
 49 Sn   -0.00000    0.00454   -2.18263
 50 Sn    0.00000   -0.01339    1.64631
 51 O    -2.41173    0.02555   -0.79366
 52 O     2.41173    0.02555   -0.79366
 53 O    -0.00000    0.01441   -0.16044
 54 O    -0.00000    0.01243    0.13816
 55 Sn    0.00000   -0.02226    0.98864
 56 Sn    0.00000   -0.10479    0.45797
 57 O    -0.96240   -0.03283   -0.07894
 58 O     0.96240   -0.03283   -0.07894
 59 O    -0.00000    0.01092   -0.57824
 60 O     0.00000   -0.00112    0.00437
 61 Sn   -0.00000    0.00424   -0.01496
 62 Sn    0.00000   -0.01448   -0.01755
 63 O    -0.00025    0.00102    0.00625
 64 O     0.00025    0.00102    0.00625
 65 O    -0.00000    0.00997    0.05251
 66 O    -0.00000    0.01170   -0.00781
 67 Sn    0.00000   -0.01741    0.07061
 68 Sn    0.00000   -0.05457    0.00308
 69 O     0.04291    0.04798   -0.08217
 70 O    -0.04291    0.04798   -0.08217
 71 O    -0.00000    0.00424   -0.03890
 72 N     0.00000   -0.28563    0.12988
 73 N     0.00000   -0.06780   -0.01297
 74 O     0.00000   -0.00578    0.09264
 75 O    -0.00000    0.08834   -0.04446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.757304   25.209929    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.106877   26.295477    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.500518   27.414478    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.093828   24.447098    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -4.05   +inf  -457.903059    3      1      
iter:   2  15:30:54  -4.66  -3.57  -457.926232    4      1      
iter:   3  15:32:55  -5.08  -3.35  -457.909235    4      1      
iter:   4  15:34:54  -5.39  -3.88  -457.907838    3      1      
iter:   5  15:36:54  -5.38  -4.16  -457.907342    3      1      
iter:   6  15:38:54  -5.99  -4.46  -457.907913    2      1      
iter:   7  15:40:54  -6.10  -4.39  -457.907447    3      1      
iter:   8  15:42:53  -6.31  -4.74  -457.907498    3      1      
iter:   9  15:44:53  -6.52  -4.81  -457.907276    3      1      
iter:  10  15:46:53  -7.33  -4.95  -457.907373    2      1      
iter:  11  15:48:53  -7.68  -5.05  -457.907343    2      1      

Converged after 11 iterations.

Dipole moment: (-61.812565, -42.712676, -0.524811) |e|*Ang

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

Kinetic:       +816.772475
Potential:     -771.642965
External:        +0.000000
XC:            -522.635763
Entropy (-ST):   -0.546263
Local:          +19.872041
--------------------------
Free energy:   -458.180475
Extrapolated:  -457.907343

Fermi level: -6.95306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.07825    0.17281
  0   322     -7.01732    0.14563
  0   323     -6.98158    0.12685
  0   324     -6.81147    0.04340

  1   321     -7.09079    0.35492
  1   322     -7.01746    0.29140
  1   323     -6.98137    0.25348
  1   324     -6.47583    0.00373



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33928
  1 Sn   -0.00000    0.00139   -2.22795
  2 Sn   -0.00000    0.01378    1.64768
  3 O    -2.38969   -0.00031   -0.77385
  4 O     2.38969   -0.00031   -0.77385
  5 O     0.00000   -0.01524   -0.16379
  6 O     0.00000   -0.01486    0.13878
  7 Sn    0.00000   -0.00228    0.95328
  8 Sn   -0.00000    0.13724    0.50503
  9 O    -0.91749    0.01567   -0.03605
 10 O     0.91749    0.01567   -0.03605
 11 O    -0.00000    0.01796   -0.56536
 12 O    -0.00000    0.00335    0.01628
 13 Sn   -0.00000    0.00662   -0.01337
 14 Sn   -0.00000    0.00724    0.02110
 15 O     0.00683    0.00147   -0.00166
 16 O    -0.00683    0.00147   -0.00166
 17 O     0.00000   -0.00789    0.02849
 18 O     0.00000   -0.01419   -0.01143
 19 Sn   -0.00000    0.04490    0.09155
 20 Sn   -0.00000    0.13228   -0.39732
 21 O    -0.07324    0.06980    0.10426
 22 O     0.07324    0.06980    0.10426
 23 O    -0.00000    0.00344   -0.02293
 24 O    -0.00000    0.00004    1.29616
 25 Sn    0.00000   -0.00593   -2.18121
 26 Sn    0.00000   -0.00055    1.62284
 27 O    -2.41189   -0.02533   -0.79384
 28 O     2.41189   -0.02533   -0.79384
 29 O    -0.00000    0.00150   -0.22742
 30 O    -0.00000    0.00178    0.16542
 31 Sn   -0.00000    0.02287    0.98565
 32 Sn    0.00000   -0.02264    0.66669
 33 O    -0.95466    0.03084   -0.09175
 34 O     0.95466    0.03084   -0.09175
 35 O    -0.00000    0.00936   -0.56494
 36 O     0.00000   -0.00240   -0.00714
 37 Sn   -0.00000    0.00756   -0.01093
 38 Sn   -0.00000    0.01654   -0.00595
 39 O     0.01265   -0.00477    0.00216
 40 O    -0.01265   -0.00477    0.00216
 41 O     0.00000   -0.00322    0.03006
 42 O     0.00000   -0.00438   -0.01120
 43 Sn    0.00000   -0.00563    0.01683
 44 Sn    0.00000   -0.09412   -0.15079
 45 O    -0.09856    0.02372    0.04084
 46 O     0.09856    0.02372    0.04084
 47 O     0.00000   -0.01751   -0.02433
 48 O     0.00000   -0.00172    1.34018
 49 Sn   -0.00000    0.00455   -2.18291
 50 Sn    0.00000   -0.01339    1.64609
 51 O    -2.41170    0.02555   -0.79349
 52 O     2.41170    0.02555   -0.79349
 53 O    -0.00000    0.01441   -0.16010
 54 O    -0.00000    0.01243    0.13840
 55 Sn    0.00000   -0.02226    0.98850
 56 Sn    0.00000   -0.10478    0.45785
 57 O    -0.96238   -0.03283   -0.07886
 58 O     0.96238   -0.03283   -0.07886
 59 O    -0.00000    0.01092   -0.57815
 60 O     0.00000   -0.00112    0.00442
 61 Sn   -0.00000    0.00418   -0.01510
 62 Sn    0.00000   -0.01448   -0.01765
 63 O    -0.00019    0.00104    0.00621
 64 O     0.00019    0.00104    0.00621
 65 O    -0.00000    0.00999    0.05260
 66 O    -0.00000    0.01167   -0.00801
 67 Sn    0.00000   -0.01738    0.07103
 68 Sn    0.00000   -0.05458    0.00298
 69 O     0.04250    0.04809   -0.08217
 70 O    -0.04250    0.04809   -0.08217
 71 O    -0.00000    0.00429   -0.03885
 72 N     0.00000   -0.27105    0.18047
 73 N     0.00000   -0.05298    0.01408
 74 O     0.00000   -0.02322    0.01860
 75 O    -0.00000    0.08917   -0.04551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.762585   25.207454    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.107757   26.294224    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.497753   27.415269    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.091962   24.447657    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.97   +inf  -457.906529    3      1      
iter:   2  16:04:08  -4.71  -4.05  -457.904443    3      1      
iter:   3  16:06:07  -5.16  -4.10  -457.906108    3      1      
iter:   4  16:08:05  -5.53  -4.28  -457.905309    3      1      
iter:   5  16:10:04  -5.57  -4.39  -457.905524    2      1      
iter:   6  16:12:04  -5.83  -4.59  -457.905381    3      1      
iter:   7  16:14:02  -6.16  -4.86  -457.905404    2      1      
iter:   8  16:16:00  -6.75  -5.03  -457.905415    2      1      
iter:   9  16:17:59  -7.06  -5.11  -457.905383    2      1      
iter:  10  16:19:56  -7.31  -5.24  -457.905447    2      1      
iter:  11  16:21:53  -7.95  -5.36  -457.905371    2      1      

Converged after 11 iterations.

Dipole moment: (-61.812654, -42.713615, -0.522678) |e|*Ang

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

Kinetic:       +816.743782
Potential:     -771.623210
External:        +0.000000
XC:            -522.627941
Entropy (-ST):   -0.545977
Local:          +19.874987
--------------------------
Free energy:   -458.178359
Extrapolated:  -457.905371

Fermi level: -6.95123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.07658    0.17287
  0   322     -7.01466    0.14521
  0   323     -6.98038    0.12719
  0   324     -6.80953    0.04336

  1   321     -7.08918    0.35507
  1   322     -7.01476    0.29053
  1   323     -6.98016    0.25415
  1   324     -6.47387    0.00372



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33940
  1 Sn   -0.00000    0.00140   -2.22749
  2 Sn   -0.00000    0.01378    1.64804
  3 O    -2.39001   -0.00031   -0.77407
  4 O     2.39001   -0.00031   -0.77407
  5 O     0.00000   -0.01524   -0.16412
  6 O     0.00000   -0.01486    0.13854
  7 Sn    0.00000   -0.00228    0.95347
  8 Sn   -0.00000    0.13724    0.50487
  9 O    -0.91756    0.01567   -0.03601
 10 O     0.91756    0.01567   -0.03601
 11 O    -0.00000    0.01796   -0.56529
 12 O    -0.00000    0.00333    0.01665
 13 Sn   -0.00000    0.00670   -0.01388
 14 Sn   -0.00000    0.00728    0.02110
 15 O     0.00677    0.00146   -0.00149
 16 O    -0.00677    0.00146   -0.00149
 17 O     0.00000   -0.00797    0.02915
 18 O     0.00000   -0.01432   -0.01094
 19 Sn   -0.00000    0.04484    0.09003
 20 Sn   -0.00000    0.13282   -0.40235
 21 O    -0.07346    0.06965    0.10434
 22 O     0.07346    0.06965    0.10434
 23 O    -0.00000    0.00321   -0.02363
 24 O    -0.00000    0.00004    1.29628
 25 Sn    0.00000   -0.00593   -2.18075
 26 Sn    0.00000   -0.00055    1.62320
 27 O    -2.41221   -0.02533   -0.79406
 28 O     2.41221   -0.02533   -0.79406
 29 O    -0.00000    0.00150   -0.22775
 30 O    -0.00000    0.00178    0.16518
 31 Sn   -0.00000    0.02287    0.98582
 32 Sn    0.00000   -0.02265    0.66657
 33 O    -0.95473    0.03084   -0.09172
 34 O     0.95473    0.03084   -0.09172
 35 O    -0.00000    0.00936   -0.56487
 36 O     0.00000   -0.00239   -0.00677
 37 Sn   -0.00000    0.00762   -0.01137
 38 Sn   -0.00000    0.01653   -0.00588
 39 O     0.01260   -0.00479    0.00232
 40 O    -0.01260   -0.00479    0.00232
 41 O     0.00000   -0.00320    0.03054
 42 O     0.00000   -0.00433   -0.01083
 43 Sn    0.00000   -0.00544    0.01439
 44 Sn    0.00000   -0.09220   -0.15044
 45 O    -0.09812    0.02375    0.03937
 46 O     0.09812    0.02375    0.03937
 47 O     0.00000   -0.01716   -0.02541
 48 O     0.00000   -0.00171    1.34030
 49 Sn   -0.00000    0.00455   -2.18244
 50 Sn    0.00000   -0.01338    1.64645
 51 O    -2.41202    0.02555   -0.79371
 52 O     2.41202    0.02555   -0.79371
 53 O    -0.00000    0.01441   -0.16044
 54 O    -0.00000    0.01243    0.13816
 55 Sn    0.00000   -0.02226    0.98867
 56 Sn    0.00000   -0.10478    0.45766
 57 O    -0.96245   -0.03284   -0.07883
 58 O     0.96245   -0.03284   -0.07883
 59 O    -0.00000    0.01091   -0.57809
 60 O     0.00000   -0.00112    0.00478
 61 Sn   -0.00000    0.00404   -0.01544
 62 Sn    0.00000   -0.01451   -0.01761
 63 O    -0.00025    0.00107    0.00640
 64 O     0.00025    0.00107    0.00640
 65 O    -0.00000    0.01002    0.05331
 66 O    -0.00000    0.01172   -0.00745
 67 Sn    0.00000   -0.01764    0.07036
 68 Sn    0.00000   -0.05529    0.00073
 69 O     0.04002    0.04644   -0.07998
 70 O    -0.04002    0.04644   -0.07998
 71 O    -0.00000    0.00415   -0.03950
 72 N     0.00000   -0.28535    0.18265
 73 N     0.00000   -0.02312    0.09947
 74 O     0.00000   -0.04678   -0.03947
 75 O    -0.00000    0.10875   -0.04822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.756110   25.214261    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.107578   26.298382    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.506209   27.416006    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.082346   24.448520    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.25   +inf  -457.920665    3      1      
iter:   2  16:42:07  -3.89  -3.41  -457.899995    4      1      
iter:   3  16:44:06  -4.38  -3.11  -457.907849    4      1      
iter:   4  16:46:05  -4.75  -4.02  -457.906310    3      1      
iter:   5  16:48:06  -4.95  -4.00  -457.906720    3      1      
iter:   6  16:50:06  -5.22  -4.25  -457.907077    3      1      
iter:   7  16:52:06  -5.77  -4.45  -457.906843    3      1      
iter:   8  16:54:05  -6.00  -4.63  -457.906726    3      1      
iter:   9  16:56:05  -6.42  -4.69  -457.906708    2      1      
iter:  10  16:58:05  -6.65  -4.79  -457.906806    2      1      
iter:  11  17:00:04  -7.12  -5.03  -457.907001    2      1      
iter:  12  17:02:03  -7.71  -5.01  -457.906846    2      1      

Converged after 12 iterations.

Dipole moment: (-61.812604, -42.712712, -0.522530) |e|*Ang

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

Kinetic:       +816.876228
Potential:     -771.734171
External:        +0.000000
XC:            -522.652394
Entropy (-ST):   -0.546133
Local:          +19.876557
--------------------------
Free energy:   -458.179912
Extrapolated:  -457.906846

Fermi level: -6.95104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.07603    0.17273
  0   322     -7.01430    0.14513
  0   323     -6.98009    0.12714
  0   324     -6.80923    0.04332

  1   321     -7.08876    0.35490
  1   322     -7.01445    0.29041
  1   323     -6.97984    0.25400
  1   324     -6.47354    0.00372



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33948
  1 Sn   -0.00000    0.00140   -2.22700
  2 Sn   -0.00000    0.01378    1.64853
  3 O    -2.39026   -0.00031   -0.77437
  4 O     2.39026   -0.00031   -0.77437
  5 O     0.00000   -0.01524   -0.16449
  6 O     0.00000   -0.01486    0.13828
  7 Sn    0.00000   -0.00229    0.95370
  8 Sn   -0.00000    0.13723    0.50492
  9 O    -0.91756    0.01567   -0.03604
 10 O     0.91756    0.01567   -0.03604
 11 O    -0.00000    0.01798   -0.56545
 12 O    -0.00000    0.00335    0.01640
 13 Sn   -0.00000    0.00657   -0.01320
 14 Sn   -0.00000    0.00720    0.02136
 15 O     0.00666    0.00157   -0.00157
 16 O    -0.00666    0.00157   -0.00157
 17 O     0.00000   -0.00802    0.02884
 18 O     0.00000   -0.01441   -0.01023
 19 Sn   -0.00000    0.04471    0.08764
 20 Sn   -0.00000    0.13359   -0.40528
 21 O    -0.07285    0.06941    0.10376
 22 O     0.07285    0.06941    0.10376
 23 O    -0.00000    0.00274   -0.02488
 24 O    -0.00000    0.00004    1.29636
 25 Sn    0.00000   -0.00594   -2.18026
 26 Sn    0.00000   -0.00055    1.62370
 27 O    -2.41246   -0.02533   -0.79437
 28 O     2.41246   -0.02533   -0.79437
 29 O    -0.00000    0.00150   -0.22810
 30 O    -0.00000    0.00178    0.16493
 31 Sn   -0.00000    0.02288    0.98604
 32 Sn    0.00000   -0.02265    0.66663
 33 O    -0.95473    0.03084   -0.09174
 34 O     0.95473    0.03084   -0.09174
 35 O    -0.00000    0.00936   -0.56503
 36 O     0.00000   -0.00241   -0.00699
 37 Sn   -0.00000    0.00763   -0.01087
 38 Sn   -0.00000    0.01657   -0.00537
 39 O     0.01247   -0.00485    0.00222
 40 O    -0.01247   -0.00485    0.00222
 41 O     0.00000   -0.00343    0.03006
 42 O     0.00000   -0.00453   -0.01031
 43 Sn    0.00000   -0.00629    0.01245
 44 Sn    0.00000   -0.08394   -0.14936
 45 O    -0.09590    0.01935    0.03844
 46 O     0.09590    0.01935    0.03844
 47 O     0.00000   -0.01592   -0.02531
 48 O     0.00000   -0.00170    1.34038
 49 Sn   -0.00000    0.00455   -2.18195
 50 Sn    0.00000   -0.01338    1.64695
 51 O    -2.41227    0.02555   -0.79402
 52 O     2.41227    0.02555   -0.79402
 53 O    -0.00000    0.01441   -0.16080
 54 O    -0.00000    0.01243    0.13791
 55 Sn    0.00000   -0.02225    0.98886
 56 Sn    0.00000   -0.10477    0.45774
 57 O    -0.96245   -0.03284   -0.07886
 58 O     0.96245   -0.03284   -0.07886
 59 O    -0.00000    0.01091   -0.57827
 60 O     0.00000   -0.00110    0.00453
 61 Sn   -0.00000    0.00410   -0.01470
 62 Sn    0.00000   -0.01446   -0.01666
 63 O    -0.00034    0.00103    0.00623
 64 O     0.00034    0.00103    0.00623
 65 O    -0.00000    0.01023    0.05297
 66 O    -0.00000    0.01202   -0.00678
 67 Sn    0.00000   -0.01738    0.06924
 68 Sn    0.00000   -0.05728    0.00016
 69 O     0.03542    0.04323   -0.07331
 70 O    -0.03542    0.04323   -0.07331
 71 O    -0.00000    0.00354   -0.03938
 72 N     0.00000   -0.28854    0.06433
 73 N    -0.00000    0.02224    0.14119
 74 O     0.00000   -0.02032    0.00085
 75 O    -0.00000    0.16353   -0.05155

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.744013   25.227467    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.106319   26.308516    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.519484   27.420699    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.066850   24.449696    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.74   +inf  -457.917639    4      1      
iter:   2  17:18:47  -3.54  -3.54  -457.906820    4      1      
iter:   3  17:20:40  -4.04  -3.43  -457.914465    3      1      
iter:   4  17:22:32  -4.16  -3.84  -457.912789    3      1      
iter:   5  17:24:25  -4.36  -3.91  -457.911524    3      1      
iter:   6  17:26:18  -5.04  -4.12  -457.911999    3      1      
iter:   7  17:28:10  -5.42  -4.25  -457.911608    3      1      
iter:   8  17:30:02  -5.37  -4.46  -457.911431    2      1      
iter:   9  17:31:55  -5.93  -4.60  -457.911349    3      1      
iter:  10  17:33:47  -6.40  -4.75  -457.911882    2      1      
iter:  11  17:35:40  -6.77  -4.73  -457.911442    3      1      
iter:  12  17:37:32  -6.83  -4.83  -457.911847    2      1      
iter:  13  17:39:24  -6.97  -4.87  -457.911660    2      1      
iter:  14  17:41:17  -7.49  -5.10  -457.911606    2      1      

Converged after 14 iterations.

Dipole moment: (-61.812439, -42.709852, -0.523555) |e|*Ang

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

Kinetic:       +816.798615
Potential:     -771.679042
External:        +0.000000
XC:            -522.635313
Entropy (-ST):   -0.546573
Local:          +19.877421
--------------------------
Free energy:   -458.184893
Extrapolated:  -457.911606

Fermi level: -6.95192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.07653    0.17258
  0   322     -7.01527    0.14518
  0   323     -6.98043    0.12685
  0   324     -6.81017    0.04334

  1   321     -7.08934    0.35469
  1   322     -7.01553    0.29061
  1   323     -6.98016    0.25339
  1   324     -6.47448    0.00372



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33949
  1 Sn   -0.00000    0.00139   -2.22716
  2 Sn   -0.00000    0.01378    1.64829
  3 O    -2.39016   -0.00031   -0.77429
  4 O     2.39016   -0.00031   -0.77429
  5 O     0.00000   -0.01524   -0.16451
  6 O     0.00000   -0.01486    0.13825
  7 Sn    0.00000   -0.00229    0.95378
  8 Sn   -0.00000    0.13723    0.50537
  9 O    -0.91753    0.01568   -0.03617
 10 O     0.91753    0.01568   -0.03617
 11 O    -0.00000    0.01800   -0.56562
 12 O    -0.00000    0.00339    0.01605
 13 Sn   -0.00000    0.00628   -0.01253
 14 Sn   -0.00000    0.00705    0.02120
 15 O     0.00662    0.00176   -0.00176
 16 O    -0.00662    0.00176   -0.00176
 17 O     0.00000   -0.00805    0.02803
 18 O     0.00000   -0.01453   -0.01098
 19 Sn   -0.00000    0.04422    0.08733
 20 Sn   -0.00000    0.13445   -0.40050
 21 O    -0.07229    0.06921    0.10331
 22 O     0.07229    0.06921    0.10331
 23 O    -0.00000    0.00232   -0.02466
 24 O    -0.00000    0.00004    1.29637
 25 Sn    0.00000   -0.00593   -2.18042
 26 Sn    0.00000   -0.00055    1.62346
 27 O    -2.41236   -0.02533   -0.79428
 28 O     2.41236   -0.02533   -0.79428
 29 O    -0.00000    0.00149   -0.22815
 30 O    -0.00000    0.00177    0.16489
 31 Sn   -0.00000    0.02287    0.98610
 32 Sn    0.00000   -0.02263    0.66707
 33 O    -0.95470    0.03084   -0.09186
 34 O     0.95470    0.03084   -0.09186
 35 O    -0.00000    0.00934   -0.56519
 36 O     0.00000   -0.00245   -0.00733
 37 Sn   -0.00000    0.00774   -0.01025
 38 Sn   -0.00000    0.01670   -0.00506
 39 O     0.01239   -0.00491    0.00211
 40 O    -0.01239   -0.00491    0.00211
 41 O     0.00000   -0.00418    0.02942
 42 O     0.00000   -0.00473   -0.01055
 43 Sn    0.00000   -0.00667    0.01444
 44 Sn    0.00000   -0.08075   -0.14935
 45 O    -0.09356    0.01298    0.03723
 46 O     0.09356    0.01298    0.03723
 47 O     0.00000   -0.01517   -0.02445
 48 O     0.00000   -0.00172    1.34039
 49 Sn   -0.00000    0.00455   -2.18211
 50 Sn    0.00000   -0.01339    1.64670
 51 O    -2.41217    0.02555   -0.79393
 52 O     2.41217    0.02555   -0.79393
 53 O    -0.00000    0.01441   -0.16083
 54 O    -0.00000    0.01243    0.13786
 55 Sn    0.00000   -0.02225    0.98899
 56 Sn    0.00000   -0.10479    0.45821
 57 O    -0.96241   -0.03285   -0.07898
 58 O     0.96241   -0.03285   -0.07898
 59 O    -0.00000    0.01091   -0.57845
 60 O     0.00000   -0.00109    0.00412
 61 Sn   -0.00000    0.00425   -0.01407
 62 Sn    0.00000   -0.01446   -0.01588
 63 O    -0.00036    0.00090    0.00597
 64 O     0.00036    0.00090    0.00597
 65 O    -0.00000    0.01061    0.05217
 66 O    -0.00000    0.01226   -0.00689
 67 Sn    0.00000   -0.01703    0.06656
 68 Sn    0.00000   -0.05652   -0.00135
 69 O     0.03131    0.03933   -0.06756
 70 O    -0.03131    0.03933   -0.06756
 71 O    -0.00000    0.00332   -0.03869
 72 N     0.00000   -0.23144    0.08302
 73 N    -0.00000    0.02546    0.08379
 74 O    -0.00000    0.03009   -0.01324
 75 O    -0.00000    0.07889   -0.00738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.726147   25.251034    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.102544   26.327852    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.528883   27.435427    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.047844   24.449275    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.41   +inf  -457.940210    4      1      
iter:   2  17:56:22  -3.23  -3.25  -457.917372    4      1      
iter:   3  17:58:14  -3.75  -3.09  -457.926672    4      1      
iter:   4  18:00:06  -3.70  -3.58  -457.919729    4      1      
iter:   5  18:01:58  -3.96  -3.89  -457.918987    3      1      
iter:   6  18:03:50  -4.79  -3.98  -457.919598    3      1      
iter:   7  18:05:42  -5.09  -4.04  -457.918849    3      1      
iter:   8  18:07:34  -5.00  -4.22  -457.918414    2      1      
iter:   9  18:09:27  -5.50  -4.42  -457.918438    3      1      
iter:  10  18:11:19  -6.00  -4.63  -457.919130    2      1      
iter:  11  18:13:11  -6.16  -4.55  -457.918534    3      1      
iter:  12  18:15:03  -6.43  -4.71  -457.918889    2      1      
iter:  13  18:16:55  -7.01  -4.72  -457.918677    2      1      
iter:  14  18:18:47  -6.87  -4.85  -457.918528    2      1      
iter:  15  18:20:39  -7.01  -5.00  -457.918556    2      1      
iter:  16  18:22:31  -7.27  -5.04  -457.918668    2      1      
iter:  17  18:24:23  -7.65  -5.22  -457.918735    2      1      

Converged after 17 iterations.

Dipole moment: (-61.812237, -42.704865, -0.528760) |e|*Ang

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

Kinetic:       +816.764044
Potential:     -771.674423
External:        +0.000000
XC:            -522.613098
Entropy (-ST):   -0.547263
Local:          +19.878374
--------------------------
Free energy:   -458.192367
Extrapolated:  -457.918735

Fermi level: -6.95624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08021    0.17234
  0   322     -7.02041    0.14559
  0   323     -6.98356    0.12620
  0   324     -6.81432    0.04329

  1   321     -7.09317    0.35435
  1   322     -7.02078    0.29155
  1   323     -6.98326    0.25207
  1   324     -6.47860    0.00371



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33982
  1 Sn   -0.00000    0.00139   -2.22691
  2 Sn   -0.00000    0.01378    1.64820
  3 O    -2.39035   -0.00031   -0.77458
  4 O     2.39035   -0.00031   -0.77458
  5 O     0.00000   -0.01523   -0.16487
  6 O     0.00000   -0.01486    0.13785
  7 Sn    0.00000   -0.00229    0.95412
  8 Sn   -0.00000    0.13722    0.50579
  9 O    -0.91754    0.01569   -0.03636
 10 O     0.91754    0.01569   -0.03636
 11 O    -0.00000    0.01802   -0.56599
 12 O    -0.00000    0.00343    0.01562
 13 Sn   -0.00000    0.00610   -0.01177
 14 Sn   -0.00000    0.00692    0.02119
 15 O     0.00642    0.00189   -0.00200
 16 O    -0.00642    0.00189   -0.00200
 17 O     0.00000   -0.00823    0.02684
 18 O     0.00000   -0.01493   -0.01186
 19 Sn   -0.00000    0.04300    0.08755
 20 Sn   -0.00000    0.13477   -0.39606
 21 O    -0.07153    0.06825    0.10289
 22 O     0.07153    0.06825    0.10289
 23 O    -0.00000    0.00122   -0.02430
 24 O    -0.00000    0.00004    1.29669
 25 Sn    0.00000   -0.00593   -2.18017
 26 Sn    0.00000   -0.00055    1.62336
 27 O    -2.41255   -0.02534   -0.79457
 28 O     2.41255   -0.02534   -0.79457
 29 O    -0.00000    0.00149   -0.22849
 30 O    -0.00000    0.00177    0.16449
 31 Sn   -0.00000    0.02287    0.98642
 32 Sn    0.00000   -0.02260    0.66743
 33 O    -0.95472    0.03085   -0.09205
 34 O     0.95472    0.03085   -0.09205
 35 O    -0.00000    0.00931   -0.56556
 36 O     0.00000   -0.00245   -0.00774
 37 Sn   -0.00000    0.00763   -0.00954
 38 Sn   -0.00000    0.01688   -0.00439
 39 O     0.01218   -0.00493    0.00193
 40 O    -0.01218   -0.00493    0.00193
 41 O     0.00000   -0.00494    0.02908
 42 O     0.00000   -0.00496   -0.01012
 43 Sn    0.00000   -0.00584    0.01662
 44 Sn    0.00000   -0.08575   -0.17040
 45 O    -0.08968    0.00362    0.03631
 46 O     0.08968    0.00362    0.03631
 47 O     0.00000   -0.01393   -0.02369
 48 O     0.00000   -0.00170    1.34072
 49 Sn   -0.00000    0.00455   -2.18186
 50 Sn    0.00000   -0.01339    1.64661
 51 O    -2.41236    0.02555   -0.79423
 52 O     2.41236    0.02555   -0.79423
 53 O    -0.00000    0.01440   -0.16119
 54 O    -0.00000    0.01243    0.13746
 55 Sn    0.00000   -0.02224    0.98934
 56 Sn    0.00000   -0.10480    0.45863
 57 O    -0.96243   -0.03286   -0.07916
 58 O     0.96243   -0.03286   -0.07916
 59 O    -0.00000    0.01092   -0.57881
 60 O     0.00000   -0.00111    0.00360
 61 Sn   -0.00000    0.00457   -0.01300
 62 Sn    0.00000   -0.01451   -0.01473
 63 O    -0.00052    0.00080    0.00582
 64 O     0.00052    0.00080    0.00582
 65 O    -0.00000    0.01088    0.05135
 66 O    -0.00000    0.01253   -0.00653
 67 Sn    0.00000   -0.01672    0.06264
 68 Sn    0.00000   -0.05487   -0.00380
 69 O     0.02774    0.03600   -0.06155
 70 O    -0.02774    0.03600   -0.06155
 71 O    -0.00000    0.00313   -0.03823
 72 N     0.00000   -0.23510    0.27273
 73 N     0.00000   -0.00772    0.03237
 74 O     0.00000   -0.04069   -0.03609
 75 O    -0.00000    0.13054    0.02753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.707791   25.279901    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.096629   26.351300    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.533864   27.454611    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.030643   24.450489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:34:23  -2.30   +inf  -457.958043    4      1      
iter:   2  18:36:15  -3.13  -3.15  -457.932894    5      1      
iter:   3  18:38:06  -3.67  -3.00  -457.939843    4      1      
iter:   4  18:39:59  -3.75  -3.48  -457.930664    3      1      
iter:   5  18:41:51  -3.84  -3.61  -457.926707    4      1      
iter:   6  18:43:44  -4.51  -3.72  -457.927837    3      1      
iter:   7  18:45:36  -4.84  -3.97  -457.927557    3      1      
iter:   8  18:47:28  -4.90  -4.06  -457.926658    3      1      
iter:   9  18:49:20  -5.16  -4.23  -457.926448    2      1      
iter:  10  18:51:12  -5.51  -4.35  -457.927512    2      1      
iter:  11  18:53:05  -6.03  -4.38  -457.927178    2      1      
iter:  12  18:54:57  -6.26  -4.51  -457.927244    2      1      
iter:  13  18:56:49  -6.36  -4.65  -457.926763    3      1      
iter:  14  18:58:42  -6.67  -4.68  -457.927025    2      1      
iter:  15  19:00:34  -7.00  -4.84  -457.926892    2      1      
iter:  16  19:02:26  -7.20  -5.03  -457.926881    2      1      
iter:  17  19:04:18  -7.83  -5.12  -457.926934    2      1      

Converged after 17 iterations.

Dipole moment: (-61.812124, -42.699895, -0.536914) |e|*Ang

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

Kinetic:       +816.846637
Potential:     -771.754413
External:        +0.000000
XC:            -522.623341
Entropy (-ST):   -0.548331
Local:          +19.878348
--------------------------
Free energy:   -458.201100
Extrapolated:  -457.926934

Fermi level: -6.96323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.08665    0.17212
  0   322     -7.02887    0.14632
  0   323     -6.98913    0.12542
  0   324     -6.82106    0.04320

  1   321     -7.09971    0.35401
  1   322     -7.02935    0.29313
  1   323     -6.98881    0.25049
  1   324     -6.48537    0.00371



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33912
  1 Sn   -0.00000    0.00139   -2.22689
  2 Sn   -0.00000    0.01378    1.64812
  3 O    -2.39010   -0.00031   -0.77429
  4 O     2.39010   -0.00031   -0.77429
  5 O     0.00000   -0.01524   -0.16474
  6 O     0.00000   -0.01486    0.13776
  7 Sn    0.00000   -0.00231    0.95440
  8 Sn   -0.00000    0.13721    0.50635
  9 O    -0.91748    0.01570   -0.03645
 10 O     0.91748    0.01570   -0.03645
 11 O    -0.00000    0.01805   -0.56620
 12 O    -0.00000    0.00347    0.01534
 13 Sn   -0.00000    0.00575   -0.01118
 14 Sn   -0.00000    0.00678    0.02098
 15 O     0.00630    0.00207   -0.00212
 16 O    -0.00630    0.00207   -0.00212
 17 O     0.00000   -0.00811    0.02648
 18 O     0.00000   -0.01485   -0.01220
 19 Sn   -0.00000    0.04236    0.08744
 20 Sn   -0.00000    0.13349   -0.39418
 21 O    -0.07080    0.06781    0.10221
 22 O     0.07080    0.06781    0.10221
 23 O     0.00000    0.00059   -0.02483
 24 O    -0.00000    0.00004    1.29600
 25 Sn    0.00000   -0.00594   -2.18015
 26 Sn    0.00000   -0.00055    1.62328
 27 O    -2.41230   -0.02533   -0.79428
 28 O     2.41230   -0.02533   -0.79428
 29 O    -0.00000    0.00149   -0.22836
 30 O    -0.00000    0.00177    0.16440
 31 Sn   -0.00000    0.02286    0.98671
 32 Sn    0.00000   -0.02259    0.66796
 33 O    -0.95468    0.03085   -0.09213
 34 O     0.95468    0.03085   -0.09213
 35 O    -0.00000    0.00929   -0.56577
 36 O     0.00000   -0.00246   -0.00799
 37 Sn   -0.00000    0.00759   -0.00924
 38 Sn   -0.00000    0.01702   -0.00395
 39 O     0.01205   -0.00496    0.00195
 40 O    -0.01205   -0.00496    0.00195
 41 O     0.00000   -0.00580    0.02897
 42 O     0.00000   -0.00549   -0.00971
 43 Sn    0.00000   -0.00634    0.01917
 44 Sn    0.00000   -0.07994   -0.16447
 45 O    -0.08704   -0.00497    0.03692
 46 O     0.08704   -0.00497    0.03692
 47 O     0.00000   -0.01230   -0.02258
 48 O     0.00000   -0.00171    1.34002
 49 Sn   -0.00000    0.00456   -2.18184
 50 Sn    0.00000   -0.01339    1.64654
 51 O    -2.41211    0.02555   -0.79394
 52 O     2.41211    0.02555   -0.79394
 53 O    -0.00000    0.01441   -0.16105
 54 O    -0.00000    0.01243    0.13737
 55 Sn    0.00000   -0.02223    0.98961
 56 Sn    0.00000   -0.10480    0.45925
 57 O    -0.96238   -0.03287   -0.07925
 58 O     0.96238   -0.03287   -0.07925
 59 O    -0.00000    0.01092   -0.57905
 60 O     0.00000   -0.00113    0.00318
 61 Sn   -0.00000    0.00491   -0.01224
 62 Sn    0.00000   -0.01450   -0.01363
 63 O    -0.00063    0.00065    0.00570
 64 O     0.00063    0.00065    0.00570
 65 O    -0.00000    0.01119    0.05063
 66 O    -0.00000    0.01289   -0.00637
 67 Sn    0.00000   -0.01619    0.06081
 68 Sn    0.00000   -0.05474   -0.00418
 69 O     0.02304    0.03164   -0.05478
 70 O    -0.02304    0.03164   -0.05478
 71 O    -0.00000    0.00242   -0.03764
 72 N     0.00000   -0.30617    0.15438
 73 N    -0.00000    0.04748    0.09469
 74 O     0.00000   -0.04897    0.01207
 75 O    -0.00000    0.19040    0.03095

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.684624   25.311135    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.088899   26.376390    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.543917   27.473223    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.013162   24.455643    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.21   +inf  -457.957510    4      1      
iter:   2  19:16:12  -3.06  -3.17  -457.953131    4      1      
iter:   3  19:18:04  -3.55  -3.25  -457.945764    3      1      
iter:   4  19:19:56  -3.45  -3.53  -457.932059    4      1      
iter:   5  19:21:49  -3.85  -3.43  -457.941214    3      1      
iter:   6  19:23:42  -4.40  -3.70  -457.937633    3      1      
iter:   7  19:25:35  -5.00  -3.96  -457.937196    3      1      
iter:   8  19:27:27  -4.93  -4.03  -457.936730    3      1      
iter:   9  19:29:19  -4.96  -4.14  -457.936047    2      1      
iter:  10  19:31:12  -5.33  -4.27  -457.936744    3      1      
iter:  11  19:33:04  -5.87  -4.47  -457.936584    2      1      
iter:  12  19:34:57  -6.36  -4.56  -457.936988    2      1      
iter:  13  19:36:49  -6.04  -4.55  -457.936730    3      1      
iter:  14  19:38:42  -6.68  -4.79  -457.936641    2      1      
iter:  15  19:40:34  -7.17  -4.87  -457.936801    2      1      
iter:  16  19:42:27  -7.08  -4.84  -457.936493    2      1      
iter:  17  19:44:18  -7.65  -5.13  -457.936532    2      1      

Converged after 17 iterations.

Dipole moment: (-61.812172, -42.694658, -0.547248) |e|*Ang

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

Kinetic:       +816.551148
Potential:     -771.528038
External:        +0.000000
XC:            -522.562055
Entropy (-ST):   -0.549274
Local:          +19.877050
--------------------------
Free energy:   -458.211168
Extrapolated:  -457.936532

Fermi level: -6.97174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.09473    0.17195
  0   322     -7.03914    0.14720
  0   323     -6.99572    0.12437
  0   324     -6.82947    0.04316

  1   321     -7.10781    0.35372
  1   322     -7.03977    0.29502
  1   323     -6.99539    0.24837
  1   324     -6.49377    0.00370



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33924
  1 Sn   -0.00000    0.00139   -2.22678
  2 Sn   -0.00000    0.01378    1.64855
  3 O    -2.38988   -0.00031   -0.77392
  4 O     2.38988   -0.00031   -0.77392
  5 O     0.00000   -0.01523   -0.16463
  6 O     0.00000   -0.01485    0.13775
  7 Sn    0.00000   -0.00233    0.95460
  8 Sn   -0.00000    0.13718    0.50650
  9 O    -0.91745    0.01571   -0.03648
 10 O     0.91745    0.01571   -0.03648
 11 O    -0.00000    0.01810   -0.56638
 12 O    -0.00000    0.00355    0.01517
 13 Sn   -0.00000    0.00511   -0.01085
 14 Sn   -0.00000    0.00655    0.02055
 15 O     0.00630    0.00234   -0.00230
 16 O    -0.00630    0.00234   -0.00230
 17 O     0.00000   -0.00757    0.02661
 18 O     0.00000   -0.01417   -0.01243
 19 Sn   -0.00000    0.04183    0.08788
 20 Sn   -0.00000    0.12973   -0.39118
 21 O    -0.07021    0.06765    0.10123
 22 O     0.07021    0.06765    0.10123
 23 O     0.00000    0.00021   -0.02682
 24 O    -0.00000    0.00003    1.29612
 25 Sn    0.00000   -0.00594   -2.18004
 26 Sn    0.00000   -0.00055    1.62372
 27 O    -2.41208   -0.02533   -0.79392
 28 O     2.41208   -0.02533   -0.79392
 29 O    -0.00000    0.00149   -0.22825
 30 O    -0.00000    0.00176    0.16440
 31 Sn   -0.00000    0.02285    0.98691
 32 Sn    0.00000   -0.02257    0.66814
 33 O    -0.95466    0.03086   -0.09213
 34 O     0.95466    0.03086   -0.09213
 35 O    -0.00000    0.00926   -0.56594
 36 O     0.00000   -0.00250   -0.00815
 37 Sn   -0.00000    0.00776   -0.00938
 38 Sn   -0.00000    0.01722   -0.00372
 39 O     0.01205   -0.00498    0.00201
 40 O    -0.01205   -0.00498    0.00201
 41 O     0.00000   -0.00691    0.02889
 42 O     0.00000   -0.00625   -0.00944
 43 Sn    0.00000   -0.00735    0.02226
 44 Sn    0.00000   -0.06535   -0.10254
 45 O    -0.08701   -0.01004    0.03888
 46 O     0.08701   -0.01004    0.03888
 47 O     0.00000   -0.01069   -0.02284
 48 O     0.00000   -0.00171    1.34014
 49 Sn   -0.00000    0.00456   -2.18174
 50 Sn    0.00000   -0.01339    1.64699
 51 O    -2.41189    0.02555   -0.79357
 52 O     2.41189    0.02555   -0.79357
 53 O    -0.00000    0.01441   -0.16095
 54 O    -0.00000    0.01243    0.13736
 55 Sn    0.00000   -0.02220    0.98978
 56 Sn    0.00000   -0.10480    0.45955
 57 O    -0.96234   -0.03290   -0.07927
 58 O     0.96234   -0.03290   -0.07927
 59 O    -0.00000    0.01091   -0.57926
 60 O     0.00000   -0.00115    0.00278
 61 Sn   -0.00000    0.00535   -0.01197
 62 Sn    0.00000   -0.01446   -0.01240
 63 O    -0.00063    0.00041    0.00547
 64 O     0.00063    0.00041    0.00547
 65 O    -0.00000    0.01143    0.04998
 66 O    -0.00000    0.01303   -0.00637
 67 Sn    0.00000   -0.01525    0.05877
 68 Sn    0.00000   -0.05375   -0.00496
 69 O     0.01615    0.02403   -0.04663
 70 O    -0.01615    0.02403   -0.04663
 71 O    -0.00000    0.00148   -0.03794
 72 N     0.00000   -0.25269    0.10448
 73 N    -0.00000    0.11452    0.23705
 74 O     0.00000   -0.05690   -0.04477
 75 O    -0.00000    0.11880   -0.07523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.663274   25.340738    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.081541   26.401073    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.550274   27.491401    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.998827   24.457836    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.29   +inf  -457.969181    4      1      
iter:   2  19:53:56  -3.14  -3.22  -457.948544    4      1      
iter:   3  19:55:49  -3.67  -3.09  -457.958512    4      1      
iter:   4  19:57:41  -3.85  -3.46  -457.950454    3      1      
iter:   5  19:59:33  -3.87  -3.57  -457.945829    4      1      
iter:   6  20:01:25  -4.50  -3.80  -457.946693    3      1      
iter:   7  20:03:18  -4.77  -3.98  -457.946373    3      1      
iter:   8  20:05:10  -4.78  -4.09  -457.945451    3      1      
iter:   9  20:07:03  -5.26  -4.29  -457.945823    2      1      
iter:  10  20:08:56  -5.51  -4.42  -457.945652    3      1      
iter:  11  20:10:48  -5.97  -4.54  -457.946146    2      1      
iter:  12  20:12:41  -6.43  -4.54  -457.946098    2      1      
iter:  13  20:14:34  -6.34  -4.63  -457.945659    3      1      
iter:  14  20:16:26  -6.92  -4.73  -457.945809    2      1      
iter:  15  20:18:19  -6.94  -4.88  -457.945592    2      1      
iter:  16  20:20:11  -7.17  -4.90  -457.945661    2      1      
iter:  17  20:22:04  -7.64  -5.01  -457.945713    2      1      

Converged after 17 iterations.

Dipole moment: (-61.812115, -42.688881, -0.555395) |e|*Ang

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

Kinetic:       +816.443902
Potential:     -771.456770
External:        +0.000000
XC:            -522.533170
Entropy (-ST):   -0.550115
Local:          +19.875382
--------------------------
Free energy:   -458.220770
Extrapolated:  -457.945713

Fermi level: -6.97856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.10103    0.17175
  0   322     -7.04774    0.14808
  0   323     -7.00081    0.12342
  0   324     -6.83616    0.04312

  1   321     -7.11412    0.35335
  1   322     -7.04851    0.29692
  1   323     -7.00048    0.24648
  1   324     -6.50042    0.00370



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33936
  1 Sn   -0.00000    0.00139   -2.22668
  2 Sn   -0.00000    0.01378    1.64822
  3 O    -2.39003   -0.00031   -0.77401
  4 O     2.39003   -0.00031   -0.77401
  5 O     0.00000   -0.01523   -0.16468
  6 O     0.00000   -0.01485    0.13769
  7 Sn    0.00000   -0.00234    0.95467
  8 Sn   -0.00000    0.13715    0.50662
  9 O    -0.91745    0.01573   -0.03650
 10 O     0.91745    0.01573   -0.03650
 11 O    -0.00000    0.01814   -0.56636
 12 O    -0.00000    0.00360    0.01517
 13 Sn   -0.00000    0.00465   -0.01040
 14 Sn   -0.00000    0.00628    0.02003
 15 O     0.00626    0.00259   -0.00230
 16 O    -0.00626    0.00259   -0.00230
 17 O     0.00000   -0.00721    0.02660
 18 O     0.00000   -0.01375   -0.01294
 19 Sn   -0.00000    0.04072    0.08872
 20 Sn   -0.00000    0.12678   -0.38753
 21 O    -0.06939    0.06719    0.10018
 22 O     0.06939    0.06719    0.10018
 23 O     0.00000   -0.00011   -0.02773
 24 O    -0.00000    0.00004    1.29624
 25 Sn    0.00000   -0.00594   -2.17994
 26 Sn    0.00000   -0.00054    1.62339
 27 O    -2.41222   -0.02534   -0.79401
 28 O     2.41222   -0.02534   -0.79401
 29 O    -0.00000    0.00148   -0.22830
 30 O    -0.00000    0.00175    0.16433
 31 Sn   -0.00000    0.02285    0.98694
 32 Sn    0.00000   -0.02253    0.66821
 33 O    -0.95467    0.03087   -0.09214
 34 O     0.95467    0.03087   -0.09214
 35 O    -0.00000    0.00922   -0.56592
 36 O     0.00000   -0.00254   -0.00814
 37 Sn   -0.00000    0.00770   -0.00952
 38 Sn   -0.00000    0.01749   -0.00360
 39 O     0.01201   -0.00503    0.00209
 40 O    -0.01201   -0.00503    0.00209
 41 O     0.00000   -0.00776    0.02929
 42 O     0.00000   -0.00695   -0.00903
 43 Sn    0.00000   -0.00717    0.02556
 44 Sn    0.00000   -0.06026   -0.08105
 45 O    -0.08592   -0.01558    0.03998
 46 O     0.08592   -0.01558    0.03998
 47 O     0.00000   -0.00920   -0.02213
 48 O     0.00000   -0.00170    1.34025
 49 Sn   -0.00000    0.00456   -2.18163
 50 Sn    0.00000   -0.01339    1.64666
 51 O    -2.41203    0.02555   -0.79366
 52 O     2.41203    0.02555   -0.79366
 53 O    -0.00000    0.01441   -0.16100
 54 O    -0.00000    0.01243    0.13728
 55 Sn    0.00000   -0.02218    0.98986
 56 Sn    0.00000   -0.10481    0.45972
 57 O    -0.96234   -0.03292   -0.07930
 58 O     0.96234   -0.03292   -0.07930
 59 O    -0.00000    0.01091   -0.57926
 60 O     0.00000   -0.00115    0.00255
 61 Sn   -0.00000    0.00585   -0.01132
 62 Sn    0.00000   -0.01447   -0.01151
 63 O    -0.00064    0.00022    0.00548
 64 O     0.00064    0.00022    0.00548
 65 O    -0.00000    0.01160    0.04930
 66 O    -0.00000    0.01331   -0.00627
 67 Sn    0.00000   -0.01464    0.05751
 68 Sn    0.00000   -0.05288   -0.00441
 69 O     0.01136    0.01893   -0.04070
 70 O    -0.01136    0.01893   -0.04070
 71 O    -0.00000    0.00058   -0.03722
 72 N     0.00000   -0.23947    0.12788
 73 N    -0.00000    0.02766    0.05001
 74 O     0.00000   -0.03801    0.04095
 75 O    -0.00000    0.18450   -0.10167

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.649185   25.353389    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.078157   26.408927    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.560917   27.493734    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.996514   24.460522    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.89   +inf  -457.947284    3      1      
iter:   2  20:31:37  -3.65  -3.60  -457.959454    3      1      
iter:   3  20:33:30  -4.10  -3.48  -457.948545    3      1      
iter:   4  20:35:23  -4.18  -3.84  -457.951969    3      1      
iter:   5  20:37:16  -4.40  -3.80  -457.948945    3      1      
iter:   6  20:39:08  -5.16  -4.23  -457.949236    3      1      
iter:   7  20:41:00  -5.40  -4.31  -457.948958    3      1      
iter:   8  20:42:53  -5.38  -4.55  -457.948955    3      1      
iter:   9  20:44:46  -5.98  -4.68  -457.948981    3      1      
iter:  10  20:46:46  -6.36  -4.83  -457.949125    2      1      
iter:  11  20:48:46  -6.56  -4.90  -457.949111    2      1      
iter:  12  20:50:46  -7.16  -4.92  -457.948848    2      1      
iter:  13  20:52:46  -7.38  -4.89  -457.949095    2      1      
iter:  14  20:54:46  -7.36  -5.07  -457.949009    2      1      
iter:  15  20:56:47  -7.70  -5.37  -457.948998    2      1      

Converged after 15 iterations.

Dipole moment: (-61.812165, -42.685858, -0.564705) |e|*Ang

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

Kinetic:       +816.280689
Potential:     -771.333918
External:        +0.000000
XC:            -522.498603
Entropy (-ST):   -0.550502
Local:          +19.878085
--------------------------
Free energy:   -458.224249
Extrapolated:  -457.948998

Fermi level: -6.98644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.10881    0.17171
  0   322     -7.05694    0.14873
  0   323     -7.00744    0.12273
  0   324     -6.84377    0.04303

  1   321     -7.12191    0.35329
  1   322     -7.05781    0.29832
  1   323     -7.00712    0.24512
  1   324     -6.50800    0.00368



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33967
  1 Sn   -0.00000    0.00139   -2.22683
  2 Sn   -0.00000    0.01378    1.64785
  3 O    -2.39013   -0.00031   -0.77422
  4 O     2.39013   -0.00031   -0.77422
  5 O     0.00000   -0.01522   -0.16481
  6 O     0.00000   -0.01484    0.13774
  7 Sn    0.00000   -0.00236    0.95464
  8 Sn   -0.00000    0.13713    0.50648
  9 O    -0.91745    0.01575   -0.03645
 10 O     0.91745    0.01575   -0.03645
 11 O    -0.00000    0.01818   -0.56632
 12 O    -0.00000    0.00364    0.01526
 13 Sn   -0.00000    0.00425   -0.01018
 14 Sn   -0.00000    0.00612    0.01987
 15 O     0.00622    0.00278   -0.00229
 16 O    -0.00622    0.00278   -0.00229
 17 O     0.00000   -0.00669    0.02696
 18 O     0.00000   -0.01304   -0.01263
 19 Sn   -0.00000    0.04024    0.08880
 20 Sn   -0.00000    0.12360   -0.38437
 21 O    -0.06902    0.06723    0.09879
 22 O     0.06902    0.06723    0.09879
 23 O     0.00000    0.00018   -0.03046
 24 O    -0.00000    0.00003    1.29655
 25 Sn    0.00000   -0.00594   -2.18009
 26 Sn    0.00000   -0.00054    1.62301
 27 O    -2.41233   -0.02534   -0.79421
 28 O     2.41233   -0.02534   -0.79421
 29 O    -0.00000    0.00148   -0.22844
 30 O    -0.00000    0.00175    0.16438
 31 Sn   -0.00000    0.02285    0.98690
 32 Sn    0.00000   -0.02251    0.66811
 33 O    -0.95469    0.03087   -0.09206
 34 O     0.95469    0.03087   -0.09206
 35 O    -0.00000    0.00918   -0.56587
 36 O     0.00000   -0.00259   -0.00801
 37 Sn   -0.00000    0.00784   -0.00992
 38 Sn   -0.00000    0.01767   -0.00363
 39 O     0.01202   -0.00507    0.00223
 40 O    -0.01202   -0.00507    0.00223
 41 O     0.00000   -0.00815    0.02935
 42 O     0.00000   -0.00757   -0.00888
 43 Sn    0.00000   -0.00768    0.02690
 44 Sn    0.00000   -0.05323   -0.04117
 45 O    -0.08724   -0.01526    0.04200
 46 O     0.08724   -0.01526    0.04200
 47 O     0.00000   -0.00884   -0.02262
 48 O     0.00000   -0.00171    1.34056
 49 Sn   -0.00000    0.00456   -2.18178
 50 Sn    0.00000   -0.01339    1.64629
 51 O    -2.41214    0.02555   -0.79386
 52 O     2.41214    0.02555   -0.79386
 53 O    -0.00000    0.01441   -0.16114
 54 O    -0.00000    0.01243    0.13733
 55 Sn    0.00000   -0.02216    0.98984
 56 Sn    0.00000   -0.10481    0.45967
 57 O    -0.96235   -0.03295   -0.07924
 58 O     0.96235   -0.03295   -0.07924
 59 O    -0.00000    0.01091   -0.57926
 60 O     0.00000   -0.00113    0.00240
 61 Sn   -0.00000    0.00607   -0.01114
 62 Sn    0.00000   -0.01447   -0.01091
 63 O    -0.00064    0.00008    0.00545
 64 O     0.00064    0.00008    0.00545
 65 O    -0.00000    0.01161    0.04886
 66 O    -0.00000    0.01339   -0.00612
 67 Sn    0.00000   -0.01365    0.05746
 68 Sn    0.00000   -0.05270   -0.00318
 69 O     0.00992    0.01684   -0.03930
 70 O    -0.00992    0.01684   -0.03930
 71 O     0.00000    0.00008   -0.03862
 72 N     0.00000   -0.31625    0.06560
 73 N    -0.00000    0.07273    0.11409
 74 O     0.00000   -0.12279   -0.00328
 75 O    -0.00000    0.18856   -0.13285

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.663229   25.331510    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.082934   26.390629    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.553968   27.478523    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.009695   24.457626    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.51   +inf  -457.995667    3      1      
iter:   2  21:13:50  -3.23  -3.04  -457.968404    5      1      
iter:   3  21:15:50  -3.72  -2.81  -457.958637    4      1      
iter:   4  21:17:49  -4.01  -3.37  -457.947780    3      1      
iter:   5  21:19:49  -3.97  -3.52  -457.944407    4      1      
iter:   6  21:21:48  -4.73  -3.67  -457.945183    3      1      
iter:   7  21:23:48  -5.14  -4.05  -457.944535    2      1      
iter:   8  21:25:47  -5.11  -4.05  -457.945451    3      1      
iter:   9  21:27:47  -5.34  -4.26  -457.944783    2      1      
iter:  10  21:29:47  -5.54  -4.34  -457.945254    3      1      
iter:  11  21:31:48  -5.97  -4.56  -457.945141    2      1      
iter:  12  21:33:49  -6.42  -4.61  -457.944897    2      1      
iter:  13  21:35:49  -6.59  -4.76  -457.945052    2      1      
iter:  14  21:37:49  -6.99  -4.94  -457.944921    2      1      
iter:  15  21:39:50  -7.58  -4.98  -457.945011    2      1      

Converged after 15 iterations.

Dipole moment: (-61.812127, -42.689485, -0.556254) |e|*Ang

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

Kinetic:       +816.634608
Potential:     -771.605367
External:        +0.000000
XC:            -522.579648
Entropy (-ST):   -0.549893
Local:          +19.880342
--------------------------
Free energy:   -458.219958
Extrapolated:  -457.945011

Fermi level: -6.97931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.10207    0.17187
  0   322     -7.04872    0.14820
  0   323     -7.00133    0.12330
  0   324     -6.83689    0.04311

  1   321     -7.11510    0.35352
  1   322     -7.04950    0.29717
  1   323     -7.00102    0.24626
  1   324     -6.50112    0.00369



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33918
  1 Sn   -0.00000    0.00139   -2.22708
  2 Sn   -0.00000    0.01378    1.64815
  3 O    -2.39016   -0.00031   -0.77411
  4 O     2.39016   -0.00031   -0.77411
  5 O     0.00000   -0.01523   -0.16444
  6 O     0.00000   -0.01485    0.13796
  7 Sn    0.00000   -0.00235    0.95424
  8 Sn   -0.00000    0.13715    0.50628
  9 O    -0.91739    0.01573   -0.03640
 10 O     0.91739    0.01573   -0.03640
 11 O    -0.00000    0.01813   -0.56613
 12 O    -0.00000    0.00362    0.01520
 13 Sn   -0.00000    0.00464   -0.01019
 14 Sn   -0.00000    0.00625    0.02000
 15 O     0.00629    0.00253   -0.00231
 16 O    -0.00629    0.00253   -0.00231
 17 O     0.00000   -0.00716    0.02638
 18 O     0.00000   -0.01365   -0.01277
 19 Sn   -0.00000    0.04118    0.08853
 20 Sn   -0.00000    0.12673   -0.38247
 21 O    -0.06934    0.06729    0.09904
 22 O     0.06934    0.06729    0.09904
 23 O    -0.00000    0.00140   -0.02900
 24 O    -0.00000    0.00004    1.29606
 25 Sn    0.00000   -0.00594   -2.18035
 26 Sn    0.00000   -0.00054    1.62332
 27 O    -2.41236   -0.02533   -0.79409
 28 O     2.41236   -0.02533   -0.79409
 29 O    -0.00000    0.00148   -0.22806
 30 O    -0.00000    0.00176    0.16460
 31 Sn   -0.00000    0.02287    0.98650
 32 Sn    0.00000   -0.02254    0.66786
 33 O    -0.95462    0.03086   -0.09204
 34 O     0.95462    0.03086   -0.09204
 35 O    -0.00000    0.00922   -0.56568
 36 O     0.00000   -0.00256   -0.00812
 37 Sn   -0.00000    0.00754   -0.00936
 38 Sn   -0.00000    0.01751   -0.00397
 39 O     0.01204   -0.00500    0.00197
 40 O    -0.01204   -0.00500    0.00197
 41 O     0.00000   -0.00712    0.02928
 42 O     0.00000   -0.00680   -0.00923
 43 Sn    0.00000   -0.00635    0.02690
 44 Sn    0.00000   -0.06339   -0.07300
 45 O    -0.08874   -0.00966    0.04275
 46 O     0.08874   -0.00966    0.04275
 47 O     0.00000   -0.01024   -0.02172
 48 O     0.00000   -0.00170    1.34008
 49 Sn   -0.00000    0.00457   -2.18203
 50 Sn    0.00000   -0.01339    1.64658
 51 O    -2.41217    0.02555   -0.79375
 52 O     2.41217    0.02555   -0.79375
 53 O    -0.00000    0.01441   -0.16077
 54 O    -0.00000    0.01243    0.13756
 55 Sn    0.00000   -0.02219    0.98942
 56 Sn    0.00000   -0.10480    0.45942
 57 O    -0.96228   -0.03291   -0.07920
 58 O     0.96228   -0.03291   -0.07920
 59 O    -0.00000    0.01091   -0.57901
 60 O     0.00000   -0.00115    0.00264
 61 Sn   -0.00000    0.00603   -0.01112
 62 Sn    0.00000   -0.01444   -0.01199
 63 O    -0.00061    0.00025    0.00547
 64 O     0.00061    0.00025    0.00547
 65 O    -0.00000    0.01132    0.04906
 66 O    -0.00000    0.01316   -0.00672
 67 Sn    0.00000   -0.01525    0.05995
 68 Sn    0.00000   -0.05351   -0.00134
 69 O     0.01434    0.02132   -0.04484
 70 O    -0.01434    0.02132   -0.04484
 71 O     0.00000   -0.00008   -0.03805
 72 N     0.00000   -0.32953    0.10273
 73 N    -0.00000    0.04005    0.00240
 74 O     0.00000   -0.01637    0.12751
 75 O    -0.00000    0.09789   -0.09728

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.667151   25.324523    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.087472   26.383562    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.556611   27.473587    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.011304   24.454476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.43   +inf  -457.945221    3      1      
iter:   2  21:52:29  -4.33  -3.88  -457.940075    3      1      
iter:   3  21:54:29  -4.91  -3.78  -457.943825    3      1      
iter:   4  21:56:28  -5.12  -4.11  -457.942872    3      1      
iter:   5  21:58:28  -5.20  -4.30  -457.943394    2      1      
iter:   6  22:00:28  -5.84  -4.33  -457.942910    3      1      
iter:   7  22:02:29  -6.01  -4.50  -457.943027    3      1      
iter:   8  22:04:29  -5.86  -4.70  -457.943051    3      1      
iter:   9  22:06:29  -6.38  -4.80  -457.942843    2      1      
iter:  10  22:08:29  -6.84  -4.89  -457.943023    2      1      
iter:  11  22:10:29  -7.27  -4.97  -457.942978    2      1      
iter:  12  22:12:29  -7.60  -5.14  -457.942911    2      1      

Converged after 12 iterations.

Dipole moment: (-61.811994, -42.690166, -0.556204) |e|*Ang

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

Kinetic:       +816.637573
Potential:     -771.603779
External:        +0.000000
XC:            -522.577179
Entropy (-ST):   -0.550140
Local:          +19.875544
--------------------------
Free energy:   -458.217981
Extrapolated:  -457.942911

Fermi level: -6.97945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.10186    0.17173
  0   322     -7.04891    0.14822
  0   323     -7.00194    0.12356
  0   324     -6.83683    0.04304

  1   321     -7.11491    0.35328
  1   322     -7.04967    0.29719
  1   323     -7.00163    0.24677
  1   324     -6.50110    0.00369



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33930
  1 Sn   -0.00000    0.00139   -2.22672
  2 Sn   -0.00000    0.01378    1.64837
  3 O    -2.39002   -0.00031   -0.77402
  4 O     2.39002   -0.00031   -0.77402
  5 O     0.00000   -0.01523   -0.16464
  6 O     0.00000   -0.01484    0.13777
  7 Sn    0.00000   -0.00234    0.95453
  8 Sn   -0.00000    0.13715    0.50655
  9 O    -0.91741    0.01573   -0.03650
 10 O     0.91741    0.01573   -0.03650
 11 O    -0.00000    0.01812   -0.56632
 12 O    -0.00000    0.00359    0.01509
 13 Sn   -0.00000    0.00482   -0.01027
 14 Sn   -0.00000    0.00635    0.02022
 15 O     0.00618    0.00248   -0.00237
 16 O    -0.00618    0.00248   -0.00237
 17 O     0.00000   -0.00729    0.02599
 18 O     0.00000   -0.01392   -0.01315
 19 Sn   -0.00000    0.04079    0.08796
 20 Sn   -0.00000    0.12792   -0.38373
 21 O    -0.06917    0.06715    0.09920
 22 O     0.06917    0.06715    0.09920
 23 O     0.00000    0.00074   -0.02768
 24 O    -0.00000    0.00004    1.29618
 25 Sn    0.00000   -0.00594   -2.17999
 26 Sn    0.00000   -0.00054    1.62353
 27 O    -2.41222   -0.02534   -0.79402
 28 O     2.41222   -0.02534   -0.79402
 29 O    -0.00000    0.00148   -0.22826
 30 O    -0.00000    0.00175    0.16441
 31 Sn   -0.00000    0.02286    0.98679
 32 Sn    0.00000   -0.02254    0.66814
 33 O    -0.95464    0.03086   -0.09214
 34 O     0.95464    0.03086   -0.09214
 35 O    -0.00000    0.00922   -0.56588
 36 O     0.00000   -0.00254   -0.00821
 37 Sn   -0.00000    0.00752   -0.00924
 38 Sn   -0.00000    0.01748   -0.00379
 39 O     0.01195   -0.00500    0.00191
 40 O    -0.01195   -0.00500    0.00191
 41 O     0.00000   -0.00710    0.02923
 42 O     0.00000   -0.00667   -0.00937
 43 Sn    0.00000   -0.00670    0.02359
 44 Sn    0.00000   -0.06601   -0.11807
 45 O    -0.08597   -0.01232    0.03901
 46 O     0.08597   -0.01232    0.03901
 47 O     0.00000   -0.01029   -0.02198
 48 O     0.00000   -0.00171    1.34020
 49 Sn   -0.00000    0.00456   -2.18167
 50 Sn    0.00000   -0.01339    1.64680
 51 O    -2.41202    0.02555   -0.79367
 52 O     2.41202    0.02555   -0.79367
 53 O    -0.00000    0.01441   -0.16096
 54 O    -0.00000    0.01243    0.13736
 55 Sn    0.00000   -0.02219    0.98974
 56 Sn    0.00000   -0.10480    0.45963
 57 O    -0.96230   -0.03292   -0.07929
 58 O     0.96230   -0.03292   -0.07929
 59 O    -0.00000    0.01092   -0.57921
 60 O     0.00000   -0.00114    0.00251
 61 Sn   -0.00000    0.00587   -0.01111
 62 Sn    0.00000   -0.01451   -0.01208
 63 O    -0.00071    0.00029    0.00542
 64 O     0.00071    0.00029    0.00542
 65 O    -0.00000    0.01139    0.04884
 66 O    -0.00000    0.01333   -0.00680
 67 Sn    0.00000   -0.01469    0.05826
 68 Sn    0.00000   -0.05373   -0.00248
 69 O     0.01818    0.02604   -0.04874
 70 O    -0.01818    0.02604   -0.04874
 71 O    -0.00000    0.00059   -0.03773
 72 N     0.00000   -0.32809    0.14896
 73 N    -0.00000    0.04719    0.11117
 74 O     0.00000   -0.04855    0.00966
 75 O    -0.00000    0.10497   -0.06253

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.670229   25.319983    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.090367   26.379541    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.554330   27.472558    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.014585   24.450053    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.70   +inf  -457.954527    4      1      
iter:   2  22:28:49  -4.21  -3.44  -457.933692    4      1      
iter:   3  22:30:49  -4.59  -3.13  -457.943193    4      1      
iter:   4  22:32:50  -5.27  -3.92  -457.941763    3      1      
iter:   5  22:34:51  -5.43  -4.23  -457.941369    3      1      
iter:   6  22:36:50  -5.64  -4.34  -457.941707    2      1      
iter:   7  22:38:50  -5.96  -4.52  -457.941513    3      1      
iter:   8  22:40:49  -6.20  -4.65  -457.941594    3      1      
iter:   9  22:42:50  -6.51  -4.84  -457.941461    2      1      
iter:  10  22:44:50  -6.98  -4.92  -457.941540    2      1      
iter:  11  22:46:51  -7.27  -5.00  -457.941509    2      1      
iter:  12  22:48:51  -7.77  -5.15  -457.941462    2      1      

Converged after 12 iterations.

Dipole moment: (-61.811845, -42.690225, -0.556752) |e|*Ang

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

Kinetic:       +816.715360
Potential:     -771.672261
External:        +0.000000
XC:            -522.584495
Entropy (-ST):   -0.550178
Local:          +19.875022
--------------------------
Free energy:   -458.216551
Extrapolated:  -457.941462

Fermi level: -6.97979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.10194    0.17163
  0   322     -7.04929    0.14824
  0   323     -7.00253    0.12369
  0   324     -6.83721    0.04306

  1   321     -7.11500    0.35310
  1   322     -7.05003    0.29721
  1   323     -7.00222    0.24705
  1   324     -6.50151    0.00369



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33941
  1 Sn   -0.00000    0.00139   -2.22661
  2 Sn   -0.00000    0.01378    1.64860
  3 O    -2.38997   -0.00031   -0.77397
  4 O     2.38997   -0.00031   -0.77397
  5 O     0.00000   -0.01523   -0.16470
  6 O     0.00000   -0.01485    0.13774
  7 Sn    0.00000   -0.00233    0.95464
  8 Sn   -0.00000    0.13716    0.50669
  9 O    -0.91739    0.01572   -0.03651
 10 O     0.91739    0.01572   -0.03651
 11 O    -0.00000    0.01810   -0.56640
 12 O    -0.00000    0.00357    0.01488
 13 Sn   -0.00000    0.00503   -0.00988
 14 Sn   -0.00000    0.00645    0.02061
 15 O     0.00609    0.00239   -0.00241
 16 O    -0.00609    0.00239   -0.00241
 17 O     0.00000   -0.00758    0.02528
 18 O     0.00000   -0.01441   -0.01328
 19 Sn   -0.00000    0.04109    0.08737
 20 Sn   -0.00000    0.13026   -0.38427
 21 O    -0.06906    0.06716    0.09944
 22 O     0.06906    0.06716    0.09944
 23 O     0.00000    0.00045   -0.02693
 24 O    -0.00000    0.00004    1.29629
 25 Sn    0.00000   -0.00594   -2.17988
 26 Sn    0.00000   -0.00054    1.62376
 27 O    -2.41217   -0.02533   -0.79396
 28 O     2.41217   -0.02533   -0.79396
 29 O    -0.00000    0.00148   -0.22832
 30 O    -0.00000    0.00176    0.16437
 31 Sn   -0.00000    0.02286    0.98691
 32 Sn    0.00000   -0.02255    0.66827
 33 O    -0.95461    0.03086   -0.09216
 34 O     0.95461    0.03086   -0.09216
 35 O    -0.00000    0.00923   -0.56597
 36 O     0.00000   -0.00253   -0.00838
 37 Sn   -0.00000    0.00738   -0.00860
 38 Sn   -0.00000    0.01738   -0.00361
 39 O     0.01186   -0.00498    0.00180
 40 O    -0.01186   -0.00498    0.00180
 41 O     0.00000   -0.00684    0.02888
 42 O     0.00000   -0.00641   -0.00960
 43 Sn    0.00000   -0.00707    0.02273
 44 Sn    0.00000   -0.07333   -0.17487
 45 O    -0.08374   -0.01508    0.03755
 46 O     0.08374   -0.01508    0.03755
 47 O     0.00000   -0.01059   -0.02122
 48 O     0.00000   -0.00171    1.34031
 49 Sn   -0.00000    0.00456   -2.18156
 50 Sn    0.00000   -0.01339    1.64702
 51 O    -2.41198    0.02555   -0.79361
 52 O     2.41198    0.02555   -0.79361
 53 O    -0.00000    0.01441   -0.16102
 54 O    -0.00000    0.01243    0.13734
 55 Sn    0.00000   -0.02220    0.98985
 56 Sn    0.00000   -0.10480    0.45973
 57 O    -0.96229   -0.03291   -0.07931
 58 O     0.96229   -0.03291   -0.07931
 59 O    -0.00000    0.01092   -0.57928
 60 O     0.00000   -0.00114    0.00240
 61 Sn   -0.00000    0.00582   -0.01073
 62 Sn    0.00000   -0.01453   -0.01224
 63 O    -0.00081    0.00037    0.00537
 64 O     0.00081    0.00037    0.00537
 65 O    -0.00000    0.01141    0.04844
 66 O    -0.00000    0.01342   -0.00696
 67 Sn    0.00000   -0.01449    0.05805
 68 Sn    0.00000   -0.05468   -0.00196
 69 O     0.02287    0.03173   -0.05275
 70 O    -0.02287    0.03173   -0.05275
 71 O    -0.00000    0.00113   -0.03721
 72 N     0.00000   -0.27190    0.19227
 73 N    -0.00000    0.00535    0.15909
 74 O     0.00000   -0.05659   -0.04995
 75 O    -0.00000    0.11686    0.00284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.658956   25.332271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.092118   26.387717    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.564013   27.477752    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.006285   24.445730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.93   +inf  -457.956804    4      1      
iter:   2  22:59:51  -3.67  -3.43  -457.938289    4      1      
iter:   3  23:01:53  -4.15  -3.18  -457.947646    4      1      
iter:   4  23:03:53  -4.11  -3.82  -457.944320    4      1      
iter:   5  23:05:54  -4.59  -3.88  -457.945753    3      1      
iter:   6  23:07:56  -5.20  -4.26  -457.945697    2      1      
iter:   7  23:09:56  -5.48  -4.29  -457.945259    3      1      
iter:   8  23:11:57  -5.52  -4.52  -457.945159    3      1      
iter:   9  23:13:58  -5.92  -4.59  -457.945409    2      1      
iter:  10  23:15:58  -6.38  -4.77  -457.945108    2      1      
iter:  11  23:17:58  -6.59  -4.78  -457.945521    3      1      
iter:  12  23:19:57  -7.05  -4.86  -457.945222    2      1      
