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

User:   hao@node037.cluster
Date:   Sun Jan 16 21:20:37 2022
Arch:   x86_64
Pid:    87605
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  120

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Sn as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -4137586.945106

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 127.11 MiB
  Calculator: 845.13 MiB
    Density: 52.08 MiB
      Arrays: 12.58 MiB
      Localized functions: 34.73 MiB
      Mixer: 4.77 MiB
    Hamiltonian: 10.76 MiB
      Arrays: 8.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 2.53 MiB
    Wavefunctions: 782.29 MiB
      Arrays psit_nG: 373.82 MiB
      Eigensolver: 402.04 MiB
      Projections: 1.10 MiB
      Projectors: 5.32 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
                 N                
            O    NO               
          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     O             
       Sn   On  SnOO              
        O     O    Sn   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   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    2.557305   25.634759    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.144826   26.609881    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.773953   27.619299    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.003699   24.447490    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:23:03  +1.06   +inf  -532.786938    3      1      
iter:   2  21:24:54  -0.10  -0.88  -511.688589    34     1      
iter:   3  21:26:45  +0.02  -0.94  -473.587710    34     1      
iter:   4  21:28:36  +0.14  -1.12  -462.809815    35     1      
iter:   5  21:30:27  -0.68  -1.27  -460.292253    33     1      
iter:   6  21:32:18  -1.00  -1.31  -458.411988    4      1      
iter:   7  21:34:09  -1.37  -1.36  -461.410621    34     1      
iter:   8  21:35:59  -1.65  -1.40  -457.898837    32     1      
iter:   9  21:37:45  -1.75  -1.43  -458.713439    35     1      
iter:  10  21:39:31  -1.33  -1.49  -460.366305    4      1      
iter:  11  21:41:18  -1.93  -1.61  -459.010117    34     1      
iter:  12  21:43:04  -1.96  -1.62  -458.410440    32     1      
iter:  13  21:44:50  -1.76  -1.71  -458.982620    34     1      
iter:  14  21:46:37  -2.18  -2.02  -458.411315    34     1      
iter:  15  21:48:22  -2.26  -2.13  -458.271494    4      1      
iter:  16  21:50:08  -2.47  -2.15  -458.408456    3      1      
iter:  17  21:51:55  -2.24  -2.20  -458.078331    4      1      
iter:  18  21:53:41  -2.90  -2.34  -458.040321    4      1      
iter:  19  21:55:27  -3.01  -2.41  -458.052039    4      1      
iter:  20  21:57:13  -3.31  -2.48  -458.014602    4      1      
iter:  21  21:58:58  -3.60  -2.53  -458.016851    3      1      
iter:  22  22:00:44  -3.52  -2.61  -458.001692    3      1      
iter:  23  22:02:30  -3.59  -2.71  -458.000830    3      1      
iter:  24  22:04:17  -3.99  -2.86  -457.988823    4      1      
iter:  25  22:06:03  -4.21  -3.02  -457.993402    3      1      
iter:  26  22:07:49  -4.48  -3.40  -457.990708    3      1      
iter:  27  22:09:35  -4.89  -3.55  -457.990469    3      1      
iter:  28  22:11:21  -5.20  -3.63  -457.989480    3      1      
iter:  29  22:13:08  -5.37  -3.67  -457.989403    3      1      
iter:  30  22:14:54  -5.62  -3.75  -457.990793    3      1      
iter:  31  22:16:40  -6.10  -3.85  -457.990399    3      1      
iter:  32  22:18:26  -6.13  -3.95  -457.990685    2      1      
iter:  33  22:20:12  -6.53  -4.07  -457.990328    2      1      
iter:  34  22:21:58  -6.77  -4.27  -457.990225    2      1      
iter:  35  22:23:44  -7.42  -4.30  -457.990262    2      1      

Converged after 35 iterations.

Dipole moment: (-61.811545, -42.637628, -0.665396) |e|*Ang

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

Kinetic:       +816.671884
Potential:     -771.881830
External:        +0.000000
XC:            -522.393747
Entropy (-ST):   -0.555220
Local:          +19.891042
--------------------------
Free energy:   -458.267871
Extrapolated:  -457.990262

Fermi level: -7.07046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.18983    0.17054
  0   322     -7.15757    0.15666
  0   323     -7.07991    0.11636
  0   324     -6.92631    0.04252

  1   321     -7.20234    0.35066
  1   322     -7.15915    0.31478
  1   323     -7.07968    0.23246
  1   324     -6.59038    0.00362



Forces in eV/Ang:
  0 O    -0.00000    0.00169    1.34636
  1 Sn   -0.00000    0.00138   -2.22490
  2 Sn   -0.00000    0.01377    1.63878
  3 O    -2.38879   -0.00030   -0.77300
  4 O     2.38879   -0.00030   -0.77300
  5 O     0.00000   -0.01518   -0.16228
  6 O     0.00000   -0.01473    0.13540
  7 Sn    0.00000   -0.00246    0.95231
  8 Sn   -0.00000    0.13685    0.50621
  9 O    -0.91582    0.01590   -0.03563
 10 O     0.91582    0.01590   -0.03563
 11 O    -0.00000    0.01848   -0.56519
 12 O    -0.00000    0.00412    0.01439
 13 Sn   -0.00000    0.00063   -0.00720
 14 Sn   -0.00000    0.00506    0.01598
 15 O     0.00605    0.00376   -0.00271
 16 O    -0.00605    0.00376   -0.00271
 17 O     0.00000   -0.00289    0.03198
 18 O     0.00000   -0.00888   -0.02109
 19 Sn   -0.00000    0.03872    0.09888
 20 Sn   -0.00000    0.09045   -0.38697
 21 O    -0.05897    0.07055    0.08648
 22 O     0.05897    0.07055    0.08648
 23 O    -0.00000    0.00393   -0.04859
 24 O    -0.00000    0.00004    1.30312
 25 Sn    0.00000   -0.00586   -2.17829
 26 Sn    0.00000   -0.00054    1.61390
 27 O    -2.41107   -0.02535   -0.79293
 28 O     2.41107   -0.02535   -0.79293
 29 O    -0.00000    0.00145   -0.22584
 30 O    -0.00000    0.00169    0.16213
 31 Sn   -0.00000    0.02276    0.98437
 32 Sn    0.00000   -0.02232    0.66833
 33 O    -0.95330    0.03084   -0.09113
 34 O     0.95330    0.03084   -0.09113
 35 O    -0.00000    0.00895   -0.56473
 36 O     0.00000   -0.00281   -0.00847
 37 Sn   -0.00000    0.00620   -0.01263
 38 Sn   -0.00000    0.01914   -0.00785
 39 O     0.01251   -0.00469    0.00321
 40 O    -0.01251   -0.00469    0.00321
 41 O     0.00000   -0.01315    0.03356
 42 O     0.00000   -0.01435   -0.01275
 43 Sn    0.00000   -0.00967    0.04968
 44 Sn    0.00000   -0.02976   -0.15867
 45 O    -0.09311   -0.03924    0.06933
 46 O     0.09311   -0.03924    0.06933
 47 O     0.00000   -0.00794   -0.03008
 48 O     0.00000   -0.00178    1.34726
 49 Sn   -0.00000    0.00449   -2.17993
 50 Sn    0.00000   -0.01337    1.63725
 51 O    -2.41088    0.02555   -0.79260
 52 O     2.41088    0.02555   -0.79260
 53 O    -0.00000    0.01441   -0.15863
 54 O    -0.00000    0.01239    0.13493
 55 Sn    0.00000   -0.02192    0.98749
 56 Sn    0.00000   -0.10478    0.45983
 57 O    -0.96077   -0.03305   -0.07844
 58 O     0.96077   -0.03305   -0.07844
 59 O    -0.00000    0.01085   -0.57824
 60 O     0.00000   -0.00139   -0.00032
 61 Sn   -0.00000    0.01152   -0.00853
 62 Sn    0.00000   -0.01473   -0.01116
 63 O    -0.00064   -0.00135    0.00543
 64 O     0.00064   -0.00135    0.00543
 65 O    -0.00000    0.01215    0.04393
 66 O    -0.00000    0.01605   -0.01468
 67 Sn    0.00000   -0.00963    0.06066
 68 Sn    0.00000   -0.06227    0.02891
 69 O     0.03884    0.03675   -0.06548
 70 O    -0.03884    0.03675   -0.06548
 71 O     0.00000   -0.00345   -0.04671
 72 N     0.00000   -0.21612   -0.03217
 73 N    -0.00000    0.13132    0.14313
 74 O     0.00000   -0.08441   -0.05287
 75 O    -0.00000    0.01780    0.06329

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   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    2.554270   25.633595    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.146901   26.611130    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.773109   27.617627    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.004004   24.448381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:50:52  -3.92   +inf  -457.987282    3      1      
iter:   2  22:52:38  -4.00  -3.17  -458.060237    4      1      
iter:   3  22:54:24  -4.33  -2.94  -457.999979    4      1      
iter:   4  22:56:11  -4.65  -3.39  -457.993164    3      1      
iter:   5  22:57:57  -4.56  -3.73  -457.987706    3      1      
iter:   6  22:59:43  -5.13  -3.66  -457.990073    3      1      
iter:   7  23:01:29  -5.54  -4.18  -457.989486    3      1      
iter:   8  23:03:16  -5.75  -4.20  -457.989782    3      1      
iter:   9  23:05:02  -5.62  -4.35  -457.990020    3      1      
iter:  10  23:06:48  -5.71  -4.45  -457.989955    2      1      
iter:  11  23:08:32  -6.02  -4.71  -457.989750    2      1      
iter:  12  23:10:18  -6.79  -4.81  -457.989876    2      1      
iter:  13  23:12:03  -7.02  -4.91  -457.989812    3      1      
iter:  14  23:13:50  -7.17  -5.09  -457.989807    2      1      
iter:  15  23:15:36  -7.42  -5.22  -457.989783    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811787, -42.636440, -0.651323) |e|*Ang

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

Kinetic:       +816.211906
Potential:     -771.434416
External:        +0.000000
XC:            -522.372107
Entropy (-ST):   -0.555217
Local:          +19.882442
--------------------------
Free energy:   -458.267391
Extrapolated:  -457.989783

Fermi level: -7.05867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.17817    0.17059
  0   322     -7.14551    0.15654
  0   323     -7.06830    0.11646
  0   324     -6.91463    0.04255

  1   321     -7.19073    0.35080
  1   322     -7.14708    0.31452
  1   323     -7.06807    0.23266
  1   324     -6.57881    0.00363



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34094
  1 Sn   -0.00000    0.00137   -2.22728
  2 Sn   -0.00000    0.01377    1.64725
  3 O    -2.39009   -0.00030   -0.77346
  4 O     2.39009   -0.00030   -0.77346
  5 O     0.00000   -0.01520   -0.16417
  6 O     0.00000   -0.01479    0.13825
  7 Sn    0.00000   -0.00245    0.95438
  8 Sn   -0.00000    0.13691    0.50603
  9 O    -0.91729    0.01591   -0.03628
 10 O     0.91729    0.01591   -0.03628
 11 O    -0.00000    0.01840   -0.56591
 12 O    -0.00000    0.00394    0.01567
 13 Sn   -0.00000    0.00101   -0.00846
 14 Sn   -0.00000    0.00471    0.01756
 15 O     0.00596    0.00365   -0.00240
 16 O    -0.00596    0.00365   -0.00240
 17 O     0.00000   -0.00352    0.02926
 18 O     0.00000   -0.00909   -0.01642
 19 Sn   -0.00000    0.03875    0.09992
 20 Sn   -0.00000    0.09239   -0.39211
 21 O    -0.06458    0.07047    0.09059
 22 O     0.06458    0.07047    0.09059
 23 O    -0.00000    0.00189   -0.04574
 24 O    -0.00000    0.00004    1.29782
 25 Sn    0.00000   -0.00593   -2.18059
 26 Sn    0.00000   -0.00053    1.62243
 27 O    -2.41229   -0.02534   -0.79344
 28 O     2.41229   -0.02534   -0.79344
 29 O    -0.00000    0.00145   -0.22780
 30 O    -0.00000    0.00170    0.16488
 31 Sn   -0.00000    0.02287    0.98644
 32 Sn    0.00000   -0.02230    0.66745
 33 O    -0.95470    0.03091   -0.09178
 34 O     0.95470    0.03091   -0.09178
 35 O    -0.00000    0.00896   -0.56548
 36 O     0.00000   -0.00273   -0.00719
 37 Sn   -0.00000    0.00712   -0.01240
 38 Sn   -0.00000    0.01900   -0.00525
 39 O     0.01213   -0.00490    0.00285
 40 O    -0.01213   -0.00490    0.00285
 41 O     0.00000   -0.01303    0.03268
 42 O     0.00000   -0.01430   -0.00920
 43 Sn    0.00000   -0.00962    0.05123
 44 Sn    0.00000   -0.03058   -0.14021
 45 O    -0.09836   -0.04017    0.07239
 46 O     0.09836   -0.04017    0.07239
 47 O     0.00000   -0.00783   -0.02513
 48 O     0.00000   -0.00171    1.34183
 49 Sn   -0.00000    0.00457   -2.18224
 50 Sn    0.00000   -0.01339    1.64572
 51 O    -2.41210    0.02554   -0.79311
 52 O     2.41210    0.02554   -0.79311
 53 O    -0.00000    0.01441   -0.16051
 54 O    -0.00000    0.01243    0.13779
 55 Sn    0.00000   -0.02209    0.98956
 56 Sn    0.00000   -0.10480    0.45992
 57 O    -0.96220   -0.03314   -0.07907
 58 O     0.96220   -0.03314   -0.07907
 59 O    -0.00000    0.01090   -0.57894
 60 O     0.00000   -0.00124    0.00102
 61 Sn   -0.00000    0.01025   -0.00905
 62 Sn    0.00000   -0.01434   -0.00978
 63 O    -0.00092   -0.00101    0.00514
 64 O     0.00092   -0.00101    0.00514
 65 O    -0.00000    0.01259    0.04132
 66 O    -0.00000    0.01619   -0.01015
 67 Sn    0.00000   -0.00962    0.06135
 68 Sn    0.00000   -0.06338    0.02258
 69 O     0.03324    0.03769   -0.06188
 70 O    -0.03324    0.03769   -0.06188
 71 O     0.00000   -0.00146   -0.04342
 72 N    -0.00000    0.06461    0.38660
 73 N     0.00000   -0.30801   -0.52682
 74 O    -0.00000    0.09447    0.20493
 75 O    -0.00000    0.02057    0.05721

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   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    2.551106   25.635240    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.146784   26.607297    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.773168   27.616817    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.004609   24.450017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:19:16  -3.95   +inf  -457.994152    3      1      
iter:   2  23:21:01  -4.58  -3.79  -457.988348    3      1      
iter:   3  23:22:48  -5.01  -3.64  -457.992392    3      1      
iter:   4  23:24:34  -5.19  -4.04  -457.991613    2      1      
iter:   5  23:26:20  -5.20  -4.17  -457.991208    2      1      
iter:   6  23:28:06  -5.69  -4.32  -457.991439    3      1      
iter:   7  23:29:52  -5.84  -4.47  -457.991342    3      1      
iter:   8  23:31:38  -5.78  -4.62  -457.991310    3      1      
iter:   9  23:33:23  -6.16  -4.70  -457.991401    2      1      
iter:  10  23:35:09  -6.68  -4.86  -457.991345    3      1      
iter:  11  23:36:55  -7.25  -5.04  -457.991422    2      1      
iter:  12  23:38:41  -7.73  -5.11  -457.991291    2      1      

Converged after 12 iterations.

Dipole moment: (-61.811906, -42.636342, -0.661200) |e|*Ang

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

Kinetic:       +816.305920
Potential:     -771.510148
External:        +0.000000
XC:            -522.387432
Entropy (-ST):   -0.555324
Local:          +19.878031
--------------------------
Free energy:   -458.268953
Extrapolated:  -457.991291

Fermi level: -7.06708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.18652    0.17056
  0   322     -7.15426    0.15669
  0   323     -7.07661    0.11640
  0   324     -6.92275    0.04245

  1   321     -7.19906    0.35073
  1   322     -7.15582    0.31482
  1   323     -7.07637    0.23254
  1   324     -6.58689    0.00362



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34098
  1 Sn   -0.00000    0.00137   -2.22731
  2 Sn   -0.00000    0.01377    1.64627
  3 O    -2.39037   -0.00030   -0.77397
  4 O     2.39037   -0.00030   -0.77397
  5 O     0.00000   -0.01519   -0.16446
  6 O     0.00000   -0.01479    0.13820
  7 Sn    0.00000   -0.00245    0.95404
  8 Sn   -0.00000    0.13690    0.50578
  9 O    -0.91727    0.01592   -0.03636
 10 O     0.91727    0.01592   -0.03636
 11 O    -0.00000    0.01842   -0.56581
 12 O    -0.00000    0.00397    0.01571
 13 Sn   -0.00000    0.00086   -0.00850
 14 Sn   -0.00000    0.00464    0.01743
 15 O     0.00603    0.00372   -0.00246
 16 O    -0.00603    0.00372   -0.00246
 17 O     0.00000   -0.00333    0.02950
 18 O     0.00000   -0.00876   -0.01604
 19 Sn   -0.00000    0.03922    0.10056
 20 Sn   -0.00000    0.09142   -0.39025
 21 O    -0.06462    0.07088    0.09096
 22 O     0.06462    0.07088    0.09096
 23 O    -0.00000    0.00247   -0.04639
 24 O    -0.00000    0.00004    1.29785
 25 Sn    0.00000   -0.00594   -2.18061
 26 Sn    0.00000   -0.00053    1.62145
 27 O    -2.41257   -0.02534   -0.79395
 28 O     2.41257   -0.02534   -0.79395
 29 O    -0.00000    0.00144   -0.22809
 30 O    -0.00000    0.00170    0.16483
 31 Sn   -0.00000    0.02287    0.98607
 32 Sn    0.00000   -0.02229    0.66721
 33 O    -0.95469    0.03090   -0.09186
 34 O     0.95469    0.03090   -0.09186
 35 O    -0.00000    0.00895   -0.56539
 36 O     0.00000   -0.00275   -0.00715
 37 Sn   -0.00000    0.00721   -0.01275
 38 Sn   -0.00000    0.01907   -0.00544
 39 O     0.01220   -0.00492    0.00281
 40 O    -0.01220   -0.00492    0.00281
 41 O     0.00000   -0.01315    0.03260
 42 O     0.00000   -0.01457   -0.00906
 43 Sn    0.00000   -0.00990    0.05166
 44 Sn    0.00000   -0.02651   -0.11529
 45 O    -0.10028   -0.03831    0.07494
 46 O     0.10028   -0.03831    0.07494
 47 O     0.00000   -0.00857   -0.02571
 48 O     0.00000   -0.00171    1.34187
 49 Sn   -0.00000    0.00458   -2.18226
 50 Sn    0.00000   -0.01339    1.64474
 51 O    -2.41238    0.02554   -0.79361
 52 O     2.41238    0.02554   -0.79361
 53 O    -0.00000    0.01441   -0.16081
 54 O    -0.00000    0.01243    0.13773
 55 Sn    0.00000   -0.02209    0.98921
 56 Sn    0.00000   -0.10480    0.45969
 57 O    -0.96218   -0.03315   -0.07915
 58 O     0.96218   -0.03315   -0.07915
 59 O    -0.00000    0.01089   -0.57886
 60 O     0.00000   -0.00124    0.00096
 61 Sn   -0.00000    0.01031   -0.00911
 62 Sn    0.00000   -0.01434   -0.00977
 63 O    -0.00085   -0.00107    0.00504
 64 O     0.00085   -0.00107    0.00504
 65 O    -0.00000    0.01260    0.04124
 66 O    -0.00000    0.01619   -0.01004
 67 Sn    0.00000   -0.00965    0.06215
 68 Sn    0.00000   -0.06361    0.02396
 69 O     0.03238    0.03611   -0.06103
 70 O    -0.03238    0.03611   -0.06103
 71 O     0.00000   -0.00133   -0.04352
 72 N     0.00000   -0.06869    0.06071
 73 N     0.00000   -0.06697   -0.07928
 74 O    -0.00000    0.00467    0.02052
 75 O    -0.00000    0.01819    0.02724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   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    2.540091   25.637023    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.147849   26.599585    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.772734   27.612567    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.006565   24.454590    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:45:23  -3.16   +inf  -457.984946    4      1      
iter:   2  23:47:09  -3.75  -3.41  -458.028950    4      1      
iter:   3  23:48:55  -4.19  -3.12  -457.994260    4      1      
iter:   4  23:50:41  -4.62  -3.84  -457.992988    3      1      
iter:   5  23:52:27  -4.87  -4.02  -457.991828    2      1      
iter:   6  23:54:14  -5.06  -4.20  -457.991636    3      1      
iter:   7  23:56:01  -5.38  -4.30  -457.991653    3      1      
iter:   8  23:57:47  -5.57  -4.43  -457.992067    2      1      
iter:   9  23:59:33  -6.03  -4.65  -457.991906    2      1      
iter:  10  00:01:20  -6.27  -4.75  -457.992086    2      1      
iter:  11  00:03:06  -6.59  -4.86  -457.991872    2      1      
iter:  12  00:04:52  -7.05  -4.90  -457.992019    2      1      
iter:  13  00:06:39  -7.19  -5.02  -457.991994    2      1      
iter:  14  00:08:25  -7.57  -5.18  -457.991995    2      1      

Converged after 14 iterations.

Dipole moment: (-61.812075, -42.635378, -0.670961) |e|*Ang

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

Kinetic:       +816.076847
Potential:     -771.322986
External:        +0.000000
XC:            -522.348666
Entropy (-ST):   -0.555033
Local:          +19.880326
--------------------------
Free energy:   -458.269511
Extrapolated:  -457.991995

Fermi level: -7.07503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19477    0.17068
  0   322     -7.16255    0.15685
  0   323     -7.08392    0.11605
  0   324     -6.93071    0.04246

  1   321     -7.20730    0.35095
  1   322     -7.16408    0.31511
  1   323     -7.08369    0.23184
  1   324     -6.59484    0.00362



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34159
  1 Sn   -0.00000    0.00137   -2.22743
  2 Sn   -0.00000    0.01377    1.64591
  3 O    -2.39031   -0.00030   -0.77394
  4 O     2.39031   -0.00030   -0.77394
  5 O     0.00000   -0.01519   -0.16467
  6 O     0.00000   -0.01478    0.13808
  7 Sn    0.00000   -0.00246    0.95420
  8 Sn   -0.00000    0.13688    0.50570
  9 O    -0.91735    0.01593   -0.03637
 10 O     0.91735    0.01593   -0.03637
 11 O    -0.00000    0.01844   -0.56584
 12 O    -0.00000    0.00396    0.01600
 13 Sn   -0.00000    0.00065   -0.00893
 14 Sn   -0.00000    0.00451    0.01704
 15 O     0.00607    0.00379   -0.00234
 16 O    -0.00607    0.00379   -0.00234
 17 O     0.00000   -0.00300    0.03041
 18 O     0.00000   -0.00803   -0.01571
 19 Sn   -0.00000    0.03853    0.10154
 20 Sn   -0.00000    0.08759   -0.38947
 21 O    -0.06477    0.07075    0.09043
 22 O     0.06477    0.07075    0.09043
 23 O    -0.00000    0.00287   -0.04729
 24 O    -0.00000    0.00003    1.29847
 25 Sn    0.00000   -0.00594   -2.18073
 26 Sn    0.00000   -0.00053    1.62108
 27 O    -2.41250   -0.02534   -0.79393
 28 O     2.41250   -0.02534   -0.79393
 29 O    -0.00000    0.00144   -0.22830
 30 O    -0.00000    0.00170    0.16471
 31 Sn   -0.00000    0.02286    0.98619
 32 Sn    0.00000   -0.02228    0.66724
 33 O    -0.95479    0.03092   -0.09186
 34 O     0.95479    0.03092   -0.09186
 35 O    -0.00000    0.00893   -0.56540
 36 O     0.00000   -0.00276   -0.00677
 37 Sn   -0.00000    0.00759   -0.01394
 38 Sn   -0.00000    0.01918   -0.00592
 39 O     0.01226   -0.00493    0.00297
 40 O    -0.01226   -0.00493    0.00297
 41 O     0.00000   -0.01328    0.03260
 42 O     0.00000   -0.01486   -0.00924
 43 Sn    0.00000   -0.01067    0.05211
 44 Sn    0.00000   -0.01988   -0.05032
 45 O    -0.10253   -0.03456    0.07687
 46 O     0.10253   -0.03456    0.07687
 47 O     0.00000   -0.00878   -0.02517
 48 O     0.00000   -0.00171    1.34248
 49 Sn   -0.00000    0.00458   -2.18238
 50 Sn    0.00000   -0.01339    1.64438
 51 O    -2.41231    0.02554   -0.79359
 52 O     2.41231    0.02554   -0.79359
 53 O    -0.00000    0.01441   -0.16102
 54 O    -0.00000    0.01242    0.13761
 55 Sn    0.00000   -0.02207    0.98935
 56 Sn    0.00000   -0.10479    0.45967
 57 O    -0.96227   -0.03318   -0.07916
 58 O     0.96227   -0.03318   -0.07916
 59 O    -0.00000    0.01088   -0.57889
 60 O     0.00000   -0.00123    0.00109
 61 Sn   -0.00000    0.01012   -0.00992
 62 Sn    0.00000   -0.01431   -0.00981
 63 O    -0.00081   -0.00113    0.00515
 64 O     0.00081   -0.00113    0.00515
 65 O    -0.00000    0.01256    0.04170
 66 O    -0.00000    0.01595   -0.00969
 67 Sn    0.00000   -0.00812    0.06271
 68 Sn    0.00000   -0.06172    0.02422
 69 O     0.03115    0.03358   -0.06038
 70 O    -0.03115    0.03358   -0.06038
 71 O     0.00000   -0.00141   -0.04492
 72 N     0.00000   -0.13745   -0.11595
 73 N    -0.00000    0.00257    0.27638
 74 O     0.00000   -0.03162   -0.15678
 75 O     0.00000   -0.00246   -0.04776

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   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    2.526238   25.639126    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.147388   26.590527    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.772789   27.605896    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.008919   24.459445    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:25  -3.01   +inf  -457.983139    4      1      
iter:   2  00:16:11  -3.58  -3.25  -458.054550    4      1      
iter:   3  00:17:58  -4.00  -2.96  -457.994540    4      1      
iter:   4  00:19:44  -4.47  -3.73  -457.992555    3      1      
iter:   5  00:21:30  -4.75  -3.96  -457.991268    2      1      
iter:   6  00:23:16  -4.91  -4.17  -457.990749    3      1      
iter:   7  00:25:02  -5.34  -4.20  -457.991035    3      1      
iter:   8  00:26:48  -5.45  -4.41  -457.991318    3      1      
iter:   9  00:28:34  -5.73  -4.65  -457.991235    2      1      
iter:  10  00:30:19  -6.23  -4.71  -457.991380    2      1      
iter:  11  00:32:06  -6.61  -4.72  -457.991212    3      1      
iter:  12  00:33:52  -6.71  -4.93  -457.991260    2      1      
iter:  13  00:35:38  -7.03  -5.06  -457.991153    2      1      
iter:  14  00:37:24  -7.36  -5.09  -457.991272    2      1      
iter:  15  00:39:10  -7.91  -5.30  -457.991271    2      1      

Converged after 15 iterations.

Dipole moment: (-61.812288, -42.633997, -0.682103) |e|*Ang

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

Kinetic:       +815.898743
Potential:     -771.176932
External:        +0.000000
XC:            -522.316745
Entropy (-ST):   -0.554992
Local:          +19.881158
--------------------------
Free energy:   -458.268767
Extrapolated:  -457.991271

Fermi level: -7.08441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20441    0.17078
  0   322     -7.17258    0.15715
  0   323     -7.09273    0.11573
  0   324     -6.93995    0.04241

  1   321     -7.21687    0.35109
  1   322     -7.17408    0.31568
  1   323     -7.09250    0.23121
  1   324     -6.60405    0.00362



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34151
  1 Sn   -0.00000    0.00137   -2.22794
  2 Sn   -0.00000    0.01377    1.64554
  3 O    -2.39033   -0.00030   -0.77390
  4 O     2.39033   -0.00030   -0.77390
  5 O     0.00000   -0.01519   -0.16424
  6 O     0.00000   -0.01478    0.13847
  7 Sn    0.00000   -0.00247    0.95387
  8 Sn   -0.00000    0.13688    0.50529
  9 O    -0.91731    0.01595   -0.03619
 10 O     0.91731    0.01595   -0.03619
 11 O    -0.00000    0.01845   -0.56559
 12 O    -0.00000    0.00398    0.01632
 13 Sn   -0.00000    0.00037   -0.00923
 14 Sn   -0.00000    0.00446    0.01686
 15 O     0.00621    0.00389   -0.00229
 16 O    -0.00621    0.00389   -0.00229
 17 O     0.00000   -0.00251    0.03103
 18 O     0.00000   -0.00733   -0.01561
 19 Sn   -0.00000    0.03841    0.10318
 20 Sn   -0.00000    0.08357   -0.38670
 21 O    -0.06492    0.07097    0.09013
 22 O     0.06492    0.07097    0.09013
 23 O    -0.00000    0.00385   -0.04808
 24 O    -0.00000    0.00004    1.29839
 25 Sn    0.00000   -0.00594   -2.18125
 26 Sn    0.00000   -0.00053    1.62071
 27 O    -2.41252   -0.02534   -0.79389
 28 O     2.41252   -0.02534   -0.79389
 29 O    -0.00000    0.00144   -0.22787
 30 O    -0.00000    0.00169    0.16509
 31 Sn   -0.00000    0.02285    0.98589
 32 Sn    0.00000   -0.02226    0.66684
 33 O    -0.95475    0.03090   -0.09166
 34 O     0.95475    0.03090   -0.09166
 35 O    -0.00000    0.00891   -0.56514
 36 O     0.00000   -0.00279   -0.00661
 37 Sn   -0.00000    0.00772   -0.01431
 38 Sn   -0.00000    0.01928   -0.00608
 39 O     0.01240   -0.00495    0.00317
 40 O    -0.01240   -0.00495    0.00317
 41 O     0.00000   -0.01344    0.03302
 42 O     0.00000   -0.01519   -0.00898
 43 Sn    0.00000   -0.01048    0.05333
 44 Sn    0.00000   -0.01225    0.01618
 45 O    -0.10598   -0.02944    0.08018
 46 O     0.10598   -0.02944    0.08018
 47 O     0.00000   -0.00944   -0.02571
 48 O     0.00000   -0.00171    1.34240
 49 Sn   -0.00000    0.00458   -2.18290
 50 Sn    0.00000   -0.01339    1.64401
 51 O    -2.41233    0.02554   -0.79355
 52 O     2.41233    0.02554   -0.79355
 53 O    -0.00000    0.01441   -0.16059
 54 O    -0.00000    0.01243    0.13799
 55 Sn    0.00000   -0.02205    0.98905
 56 Sn    0.00000   -0.10481    0.45934
 57 O    -0.96222   -0.03317   -0.07897
 58 O     0.96222   -0.03317   -0.07897
 59 O    -0.00000    0.01089   -0.57865
 60 O     0.00000   -0.00122    0.00127
 61 Sn   -0.00000    0.01027   -0.01006
 62 Sn    0.00000   -0.01436   -0.00966
 63 O    -0.00069   -0.00119    0.00526
 64 O     0.00069   -0.00119    0.00526
 65 O    -0.00000    0.01242    0.04179
 66 O    -0.00000    0.01577   -0.00990
 67 Sn    0.00000   -0.00801    0.06396
 68 Sn    0.00000   -0.06033    0.02584
 69 O     0.02930    0.02973   -0.05931
 70 O    -0.02930    0.02973   -0.05931
 71 O     0.00000   -0.00169   -0.04555
 72 N     0.00000   -0.21558   -0.27900
 73 N    -0.00000    0.10703    0.68289
 74 O     0.00000   -0.06867   -0.32581
 75 O     0.00000   -0.02299   -0.12518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   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    2.523217   25.638672    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.145867   26.591466    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.773372   27.602214    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.009146   24.458976    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:47:25  -4.00   +inf  -457.995830    3      1      
iter:   2  00:49:12  -4.73  -3.91  -457.992796    3      1      
iter:   3  00:50:58  -4.89  -3.93  -457.996511    3      1      
iter:   4  00:52:44  -4.84  -3.87  -457.992916    3      1      
iter:   5  00:54:31  -5.65  -4.39  -457.993385    3      1      
iter:   6  00:56:17  -6.12  -4.46  -457.993054    2      1      
iter:   7  00:58:03  -5.98  -4.50  -457.993224    3      1      
iter:   8  00:59:49  -5.86  -4.68  -457.993241    2      1      
iter:   9  01:01:36  -6.37  -4.79  -457.993138    2      1      
iter:  10  01:03:22  -6.73  -5.01  -457.993190    2      1      
iter:  11  01:05:08  -7.39  -5.16  -457.993137    2      1      
iter:  12  01:06:53  -7.88  -5.23  -457.993206    2      1      

Converged after 12 iterations.

Dipole moment: (-61.812216, -42.632998, -0.675888) |e|*Ang

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

Kinetic:       +815.918291
Potential:     -771.191968
External:        +0.000000
XC:            -522.326502
Entropy (-ST):   -0.554933
Local:          +19.884440
--------------------------
Free energy:   -458.270673
Extrapolated:  -457.993206

Fermi level: -7.07893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19883    0.17074
  0   322     -7.16705    0.15713
  0   323     -7.08723    0.11572
  0   324     -6.93475    0.04250

  1   321     -7.21129    0.35101
  1   322     -7.16857    0.31564
  1   323     -7.08701    0.23119
  1   324     -6.59887    0.00363



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34152
  1 Sn   -0.00000    0.00137   -2.22755
  2 Sn   -0.00000    0.01377    1.64582
  3 O    -2.39026   -0.00030   -0.77384
  4 O     2.39026   -0.00030   -0.77384
  5 O     0.00000   -0.01518   -0.16445
  6 O     0.00000   -0.01478    0.13825
  7 Sn    0.00000   -0.00247    0.95397
  8 Sn   -0.00000    0.13688    0.50548
  9 O    -0.91732    0.01595   -0.03635
 10 O     0.91732    0.01595   -0.03635
 11 O    -0.00000    0.01844   -0.56576
 12 O    -0.00000    0.00398    0.01615
 13 Sn   -0.00000    0.00043   -0.00909
 14 Sn   -0.00000    0.00442    0.01685
 15 O     0.00618    0.00387   -0.00241
 16 O    -0.00618    0.00387   -0.00241
 17 O     0.00000   -0.00253    0.03079
 18 O     0.00000   -0.00745   -0.01589
 19 Sn   -0.00000    0.03790    0.10202
 20 Sn   -0.00000    0.08415   -0.38712
 21 O    -0.06457    0.07065    0.08928
 22 O     0.06457    0.07065    0.08928
 23 O    -0.00000    0.00412   -0.04803
 24 O    -0.00000    0.00004    1.29839
 25 Sn    0.00000   -0.00594   -2.18085
 26 Sn    0.00000   -0.00053    1.62099
 27 O    -2.41245   -0.02534   -0.79382
 28 O     2.41245   -0.02534   -0.79382
 29 O    -0.00000    0.00144   -0.22808
 30 O    -0.00000    0.00169    0.16489
 31 Sn   -0.00000    0.02286    0.98598
 32 Sn    0.00000   -0.02226    0.66696
 33 O    -0.95476    0.03089   -0.09182
 34 O     0.95476    0.03089   -0.09182
 35 O    -0.00000    0.00891   -0.56532
 36 O     0.00000   -0.00279   -0.00688
 37 Sn   -0.00000    0.00750   -0.01403
 38 Sn   -0.00000    0.01930   -0.00593
 39 O     0.01237   -0.00493    0.00302
 40 O    -0.01237   -0.00493    0.00302
 41 O     0.00000   -0.01341    0.03332
 42 O     0.00000   -0.01515   -0.00870
 43 Sn    0.00000   -0.00926    0.05309
 44 Sn    0.00000   -0.01361    0.00365
 45 O    -0.10643   -0.02830    0.07992
 46 O     0.10643   -0.02830    0.07992
 47 O     0.00000   -0.00927   -0.02602
 48 O     0.00000   -0.00171    1.34240
 49 Sn   -0.00000    0.00458   -2.18250
 50 Sn    0.00000   -0.01339    1.64429
 51 O    -2.41226    0.02554   -0.79348
 52 O     2.41226    0.02554   -0.79348
 53 O    -0.00000    0.01441   -0.16080
 54 O    -0.00000    0.01243    0.13778
 55 Sn    0.00000   -0.02206    0.98915
 56 Sn    0.00000   -0.10481    0.45951
 57 O    -0.96223   -0.03317   -0.07914
 58 O     0.96223   -0.03317   -0.07914
 59 O    -0.00000    0.01090   -0.57883
 60 O     0.00000   -0.00123    0.00109
 61 Sn   -0.00000    0.01044   -0.00976
 62 Sn    0.00000   -0.01434   -0.00961
 63 O    -0.00073   -0.00120    0.00515
 64 O     0.00073   -0.00120    0.00515
 65 O    -0.00000    0.01239    0.04170
 66 O    -0.00000    0.01583   -0.00999
 67 Sn    0.00000   -0.00876    0.06329
 68 Sn    0.00000   -0.06061    0.02516
 69 O     0.02909    0.02924   -0.05940
 70 O    -0.02909    0.02924   -0.05940
 71 O     0.00000   -0.00213   -0.04551
 72 N     0.00000   -0.08779   -0.05866
 73 N     0.00000   -0.06762    0.30552
 74 O    -0.00000    0.04887   -0.13466
 75 O     0.00000   -0.02363   -0.10817

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     O             
       Sn   On  SnOO              
        O     O    Sn   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   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    2.523424   25.637948    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.142111   26.595094    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.775814   27.598497    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.008547   24.455900    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:16:58  -3.59   +inf  -458.006890    3      1      
iter:   2  01:18:44  -4.08  -3.42  -457.988068    4      1      
iter:   3  01:20:30  -4.43  -3.14  -457.995959    4      1      
iter:   4  01:22:16  -4.78  -3.89  -457.993780    3      1      
iter:   5  01:24:02  -4.87  -3.90  -457.994371    3      1      
iter:   6  01:25:48  -5.45  -4.16  -457.994920    3      1      
iter:   7  01:27:33  -5.83  -4.31  -457.994569    2      1      
iter:   8  01:29:19  -5.84  -4.47  -457.994622    3      1      
iter:   9  01:31:04  -6.03  -4.58  -457.994461    2      1      
iter:  10  01:32:50  -6.24  -4.66  -457.994903    2      1      
iter:  11  01:34:36  -6.60  -4.72  -457.994713    2      1      
iter:  12  01:36:22  -7.38  -4.92  -457.994575    2      1      
iter:  13  01:38:09  -7.76  -5.04  -457.994722    2      1      

Converged after 13 iterations.

Dipole moment: (-61.812069, -42.632533, -0.669235) |e|*Ang

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

Kinetic:       +816.153416
Potential:     -771.377377
External:        +0.000000
XC:            -522.375991
Entropy (-ST):   -0.555021
Local:          +19.882741
--------------------------
Free energy:   -458.272232
Extrapolated:  -457.994722

Fermi level: -7.07320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19275    0.17061
  0   322     -7.16142    0.15717
  0   323     -7.08151    0.11573
  0   324     -6.92919    0.04256

  1   321     -7.20525    0.35079
  1   322     -7.16298    0.31578
  1   323     -7.08129    0.23121
  1   324     -6.59333    0.00363



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34151
  1 Sn   -0.00000    0.00137   -2.22701
  2 Sn   -0.00000    0.01377    1.64663
  3 O    -2.39026   -0.00030   -0.77363
  4 O     2.39026   -0.00030   -0.77363
  5 O     0.00000   -0.01518   -0.16454
  6 O     0.00000   -0.01478    0.13807
  7 Sn    0.00000   -0.00247    0.95426
  8 Sn   -0.00000    0.13688    0.50572
  9 O    -0.91731    0.01594   -0.03634
 10 O     0.91731    0.01594   -0.03634
 11 O    -0.00000    0.01843   -0.56590
 12 O    -0.00000    0.00397    0.01591
 13 Sn   -0.00000    0.00053   -0.00863
 14 Sn   -0.00000    0.00450    0.01714
 15 O     0.00603    0.00383   -0.00244
 16 O    -0.00603    0.00383   -0.00244
 17 O     0.00000   -0.00263    0.03019
 18 O     0.00000   -0.00771   -0.01576
 19 Sn   -0.00000    0.03819    0.10176
 20 Sn   -0.00000    0.08479   -0.38704
 21 O    -0.06436    0.07059    0.08951
 22 O     0.06436    0.07059    0.08951
 23 O    -0.00000    0.00354   -0.04760
 24 O    -0.00000    0.00004    1.29839
 25 Sn    0.00000   -0.00595   -2.18031
 26 Sn    0.00000   -0.00053    1.62181
 27 O    -2.41246   -0.02534   -0.79361
 28 O     2.41246   -0.02534   -0.79361
 29 O    -0.00000    0.00144   -0.22816
 30 O    -0.00000    0.00170    0.16470
 31 Sn   -0.00000    0.02286    0.98630
 32 Sn    0.00000   -0.02227    0.66718
 33 O    -0.95474    0.03090   -0.09181
 34 O     0.95474    0.03090   -0.09181
 35 O    -0.00000    0.00892   -0.56546
 36 O     0.00000   -0.00278   -0.00706
 37 Sn   -0.00000    0.00729   -0.01337
 38 Sn   -0.00000    0.01925   -0.00566
 39 O     0.01225   -0.00491    0.00297
 40 O    -0.01225   -0.00491    0.00297
 41 O     0.00000   -0.01330    0.03338
 42 O     0.00000   -0.01501   -0.00835
 43 Sn    0.00000   -0.00969    0.05165
 44 Sn    0.00000   -0.01653   -0.04280
 45 O    -0.10358   -0.03169    0.07751
 46 O     0.10358   -0.03169    0.07751
 47 O     0.00000   -0.00885   -0.02547
 48 O     0.00000   -0.00169    1.34240
 49 Sn   -0.00000    0.00459   -2.18195
 50 Sn    0.00000   -0.01339    1.64511
 51 O    -2.41227    0.02554   -0.79328
 52 O     2.41227    0.02554   -0.79328
 53 O    -0.00000    0.01440   -0.16089
 54 O    -0.00000    0.01243    0.13760
 55 Sn    0.00000   -0.02206    0.98944
 56 Sn    0.00000   -0.10480    0.45973
 57 O    -0.96222   -0.03316   -0.07912
 58 O     0.96222   -0.03316   -0.07912
 59 O    -0.00000    0.01090   -0.57895
 60 O     0.00000   -0.00123    0.00094
 61 Sn   -0.00000    0.01055   -0.00926
 62 Sn    0.00000   -0.01437   -0.00947
 63 O    -0.00085   -0.00117    0.00513
 64 O     0.00085   -0.00117    0.00513
 65 O    -0.00000    0.01234    0.04132
 66 O    -0.00000    0.01586   -0.00988
 67 Sn    0.00000   -0.00863    0.06239
 68 Sn    0.00000   -0.06100    0.02558
 69 O     0.03143    0.03254   -0.06079
 70 O    -0.03143    0.03254   -0.06079
 71 O     0.00000   -0.00200   -0.04456
 72 N     0.00000   -0.05061    0.09371
 73 N     0.00000   -0.16983   -0.08805
 74 O    -0.00000    0.14190    0.07950
 75 O     0.00000   -0.01891   -0.05987

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     O             
       Sn   On  SnOO              
        O     O    Sn   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   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    2.515505   25.637367    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.135961   26.595293    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.781097   27.590159    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.008634   24.453275    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:44:37  -3.19   +inf  -457.994161    3      1      
iter:   2  01:46:23  -3.87  -3.63  -458.007911    4      1      
iter:   3  01:48:09  -4.29  -3.45  -457.996437    3      1      
iter:   4  01:49:55  -4.50  -3.90  -457.995381    3      1      
iter:   5  01:51:41  -4.56  -4.00  -457.995783    3      1      
iter:   6  01:53:27  -5.24  -4.37  -457.995743    2      1      
iter:   7  01:55:13  -5.50  -4.42  -457.995625    3      1      
iter:   8  01:56:59  -5.63  -4.56  -457.995732    3      1      
iter:   9  01:58:46  -6.10  -4.66  -457.995336    2      1      
iter:  10  02:00:31  -6.57  -4.66  -457.995681    3      1      
iter:  11  02:02:18  -6.88  -4.82  -457.995641    2      1      
iter:  12  02:04:04  -7.09  -4.96  -457.995563    2      1      
iter:  13  02:05:50  -7.64  -5.18  -457.995631    2      1      

Converged after 13 iterations.

Dipole moment: (-61.811881, -42.630647, -0.669228) |e|*Ang

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

Kinetic:       +816.148299
Potential:     -771.374709
External:        +0.000000
XC:            -522.371536
Entropy (-ST):   -0.555493
Local:          +19.880061
--------------------------
Free energy:   -458.273378
Extrapolated:  -457.995631

Fermi level: -7.07349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19269    0.17047
  0   322     -7.16267    0.15761
  0   323     -7.08150    0.11556
  0   324     -6.92934    0.04251

  1   321     -7.20517    0.35051
  1   322     -7.16430    0.31671
  1   323     -7.08129    0.23088
  1   324     -6.59351    0.00363



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34108
  1 Sn   -0.00000    0.00137   -2.22727
  2 Sn   -0.00000    0.01377    1.64671
  3 O    -2.39001   -0.00030   -0.77338
  4 O     2.39001   -0.00030   -0.77338
  5 O     0.00000   -0.01519   -0.16419
  6 O     0.00000   -0.01478    0.13827
  7 Sn    0.00000   -0.00247    0.95419
  8 Sn   -0.00000    0.13688    0.50596
  9 O    -0.91723    0.01594   -0.03635
 10 O     0.91723    0.01594   -0.03635
 11 O    -0.00000    0.01843   -0.56591
 12 O    -0.00000    0.00399    0.01567
 13 Sn   -0.00000    0.00050   -0.00816
 14 Sn   -0.00000    0.00448    0.01720
 15 O     0.00602    0.00384   -0.00254
 16 O    -0.00602    0.00384   -0.00254
 17 O     0.00000   -0.00263    0.02934
 18 O     0.00000   -0.00788   -0.01637
 19 Sn   -0.00000    0.03802    0.10123
 20 Sn   -0.00000    0.08586   -0.38296
 21 O    -0.06373    0.07036    0.08850
 22 O     0.06373    0.07036    0.08850
 23 O    -0.00000    0.00350   -0.04769
 24 O    -0.00000    0.00004    1.29796
 25 Sn    0.00000   -0.00594   -2.18058
 26 Sn    0.00000   -0.00053    1.62188
 27 O    -2.41221   -0.02534   -0.79337
 28 O     2.41221   -0.02534   -0.79337
 29 O    -0.00000    0.00144   -0.22782
 30 O    -0.00000    0.00170    0.16490
 31 Sn   -0.00000    0.02287    0.98622
 32 Sn    0.00000   -0.02227    0.66738
 33 O    -0.95466    0.03089   -0.09182
 34 O     0.95466    0.03089   -0.09182
 35 O    -0.00000    0.00892   -0.56549
 36 O     0.00000   -0.00279   -0.00733
 37 Sn   -0.00000    0.00709   -0.01271
 38 Sn   -0.00000    0.01924   -0.00552
 39 O     0.01221   -0.00488    0.00291
 40 O    -0.01221   -0.00488    0.00291
 41 O     0.00000   -0.01328    0.03307
 42 O     0.00000   -0.01499   -0.00869
 43 Sn    0.00000   -0.00919    0.05205
 44 Sn    0.00000   -0.02000   -0.07446
 45 O    -0.10214   -0.03336    0.07629
 46 O     0.10214   -0.03336    0.07629
 47 O     0.00000   -0.00871   -0.02571
 48 O     0.00000   -0.00171    1.34196
 49 Sn   -0.00000    0.00458   -2.18223
 50 Sn    0.00000   -0.01339    1.64518
 51 O    -2.41202    0.02554   -0.79303
 52 O     2.41202    0.02554   -0.79303
 53 O    -0.00000    0.01441   -0.16054
 54 O    -0.00000    0.01243    0.13780
 55 Sn    0.00000   -0.02207    0.98937
 56 Sn    0.00000   -0.10480    0.45999
 57 O    -0.96214   -0.03316   -0.07914
 58 O     0.96214   -0.03316   -0.07914
 59 O    -0.00000    0.01090   -0.57897
 60 O     0.00000   -0.00125    0.00068
 61 Sn   -0.00000    0.01077   -0.00873
 62 Sn    0.00000   -0.01434   -0.00940
 63 O    -0.00089   -0.00121    0.00503
 64 O     0.00089   -0.00121    0.00503
 65 O    -0.00000    0.01238    0.04047
 66 O    -0.00000    0.01607   -0.01045
 67 Sn    0.00000   -0.00895    0.06185
 68 Sn    0.00000   -0.06142    0.02620
 69 O     0.03379    0.03502   -0.06344
 70 O    -0.03379    0.03502   -0.06344
 71 O     0.00000   -0.00205   -0.04455
 72 N    -0.00000    0.04966    0.21355
 73 N     0.00000   -0.24045   -0.35545
 74 O    -0.00000    0.10483    0.17974
 75 O     0.00000   -0.02864   -0.01629

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    2.496151   25.638480    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.126226   26.587236    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.788946   27.575610    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.009809   24.452572    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:17:31  -2.69   +inf  -457.995364    4      1      
iter:   2  02:19:17  -3.44  -3.83  -458.001622    3      1      
iter:   3  02:21:04  -3.92  -3.71  -457.997401    3      1      
iter:   4  02:22:49  -4.23  -3.96  -457.997789    3      1      
iter:   5  02:24:35  -4.29  -4.09  -457.997438    2      1      
iter:   6  02:26:21  -4.92  -4.28  -457.997760    3      1      
iter:   7  02:28:06  -5.13  -4.29  -457.997051    3      1      
iter:   8  02:29:52  -5.45  -4.36  -457.997556    2      1      
iter:   9  02:31:38  -5.96  -4.57  -457.997274    2      1      
iter:  10  02:33:24  -6.17  -4.66  -457.997510    2      1      
iter:  11  02:35:11  -6.61  -4.71  -457.997455    2      1      
iter:  12  02:36:56  -6.81  -4.87  -457.997372    2      1      
iter:  13  02:38:42  -7.05  -5.01  -457.997501    2      1      
iter:  14  02:40:28  -7.53  -5.11  -457.997406    2      1      

Converged after 14 iterations.

Dipole moment: (-61.811831, -42.628689, -0.687005) |e|*Ang

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

Kinetic:       +816.062357
Potential:     -771.318238
External:        +0.000000
XC:            -522.342191
Entropy (-ST):   -0.556057
Local:          +19.878693
--------------------------
Free energy:   -458.275434
Extrapolated:  -457.997406

Fermi level: -7.08870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20740    0.17027
  0   322     -7.17976    0.15847
  0   323     -7.09583    0.11507
  0   324     -6.94384    0.04227

  1   321     -7.21990    0.35015
  1   322     -7.18146    0.31848
  1   323     -7.09562    0.22991
  1   324     -6.60801    0.00360



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34124
  1 Sn   -0.00000    0.00137   -2.22732
  2 Sn   -0.00000    0.01377    1.64605
  3 O    -2.39027   -0.00030   -0.77376
  4 O     2.39027   -0.00030   -0.77376
  5 O     0.00000   -0.01518   -0.16443
  6 O     0.00000   -0.01478    0.13815
  7 Sn    0.00000   -0.00248    0.95413
  8 Sn   -0.00000    0.13686    0.50598
  9 O    -0.91722    0.01596   -0.03643
 10 O     0.91722    0.01596   -0.03643
 11 O    -0.00000    0.01846   -0.56594
 12 O    -0.00000    0.00402    0.01557
 13 Sn   -0.00000    0.00021   -0.00770
 14 Sn   -0.00000    0.00435    0.01713
 15 O     0.00587    0.00394   -0.00259
 16 O    -0.00587    0.00394   -0.00259
 17 O     0.00000   -0.00232    0.02892
 18 O     0.00000   -0.00755   -0.01614
 19 Sn   -0.00000    0.03796    0.10147
 20 Sn   -0.00000    0.08380   -0.37724
 21 O    -0.06297    0.07053    0.08742
 22 O     0.06297    0.07053    0.08742
 23 O    -0.00000    0.00396   -0.04898
 24 O    -0.00000    0.00004    1.29811
 25 Sn    0.00000   -0.00594   -2.18063
 26 Sn    0.00000   -0.00053    1.62123
 27 O    -2.41247   -0.02534   -0.79374
 28 O     2.41247   -0.02534   -0.79374
 29 O    -0.00000    0.00144   -0.22806
 30 O    -0.00000    0.00169    0.16478
 31 Sn   -0.00000    0.02287    0.98614
 32 Sn    0.00000   -0.02225    0.66742
 33 O    -0.95467    0.03090   -0.09189
 34 O     0.95467    0.03090   -0.09189
 35 O    -0.00000    0.00890   -0.56553
 36 O     0.00000   -0.00282   -0.00733
 37 Sn   -0.00000    0.00711   -0.01272
 38 Sn   -0.00000    0.01936   -0.00557
 39 O     0.01210   -0.00487    0.00293
 40 O    -0.01210   -0.00487    0.00293
 41 O     0.00000   -0.01348    0.03270
 42 O     0.00000   -0.01540   -0.00860
 43 Sn    0.00000   -0.00937    0.05205
 44 Sn    0.00000   -0.01624   -0.07340
 45 O    -0.10196   -0.03378    0.07746
 46 O     0.10196   -0.03378    0.07746
 47 O     0.00000   -0.00943   -0.02635
 48 O     0.00000   -0.00171    1.34212
 49 Sn   -0.00000    0.00458   -2.18228
 50 Sn    0.00000   -0.01339    1.64453
 51 O    -2.41228    0.02554   -0.79340
 52 O     2.41228    0.02554   -0.79340
 53 O    -0.00000    0.01441   -0.16078
 54 O    -0.00000    0.01243    0.13768
 55 Sn    0.00000   -0.02206    0.98930
 56 Sn    0.00000   -0.10480    0.46008
 57 O    -0.96213   -0.03319   -0.07922
 58 O     0.96213   -0.03319   -0.07922
 59 O    -0.00000    0.01089   -0.57902
 60 O     0.00000   -0.00125    0.00040
 61 Sn   -0.00000    0.01104   -0.00834
 62 Sn    0.00000   -0.01433   -0.00909
 63 O    -0.00101   -0.00133    0.00495
 64 O     0.00101   -0.00133    0.00495
 65 O    -0.00000    0.01243    0.03951
 66 O    -0.00000    0.01634   -0.01050
 67 Sn    0.00000   -0.00851    0.06201
 68 Sn    0.00000   -0.06212    0.02896
 69 O     0.03635    0.03702   -0.06581
 70 O    -0.03635    0.03702   -0.06581
 71 O     0.00000   -0.00171   -0.04549
 72 N     0.00000   -0.16226   -0.06641
 73 N    -0.00000    0.12268    0.16255
 74 O     0.00000   -0.18173   -0.08415
 75 O     0.00000   -0.04074   -0.01905

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    2.461449   25.639595    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.113899   26.573510    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.798389   27.550692    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.012016   24.453354    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:52:36  -2.26   +inf  -457.998279    4      1      
iter:   2  02:54:22  -3.02  -3.31  -458.034293    4      1      
iter:   3  02:56:08  -3.50  -3.11  -458.003620    4      1      
iter:   4  02:57:54  -3.63  -3.61  -457.997895    3      1      
iter:   5  02:59:40  -3.78  -3.56  -458.000591    3      1      
iter:   6  03:01:26  -4.36  -3.91  -457.999337    3      1      
iter:   7  03:03:12  -4.88  -4.08  -457.999300    3      1      
iter:   8  03:04:59  -4.97  -4.22  -457.999492    3      1      
iter:   9  03:06:45  -5.39  -4.34  -457.999188    2      1      
iter:  10  03:08:29  -5.74  -4.40  -457.999014    2      1      
iter:  11  03:10:15  -6.12  -4.54  -457.999954    3      1      
iter:  12  03:12:02  -6.38  -4.43  -457.999025    3      1      
iter:  13  03:13:48  -6.59  -4.71  -457.999163    2      1      
iter:  14  03:15:33  -6.55  -4.89  -457.999252    2      1      
iter:  15  03:17:20  -7.25  -5.06  -457.999299    2      1      
iter:  16  03:19:06  -7.56  -5.13  -457.999335    2      1      

Converged after 16 iterations.

Dipole moment: (-61.811776, -42.623614, -0.704815) |e|*Ang

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

Kinetic:       +815.620094
Potential:     -770.976729
External:        +0.000000
XC:            -522.244490
Entropy (-ST):   -0.556296
Local:          +19.879938
--------------------------
Free energy:   -458.277483
Extrapolated:  -457.999335

Fermi level: -7.10328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22150    0.17008
  0   322     -7.19631    0.15936
  0   323     -7.10913    0.11436
  0   324     -6.95830    0.04223

  1   321     -7.23394    0.34975
  1   322     -7.19808    0.32032
  1   323     -7.10893    0.22851
  1   324     -6.62245    0.00360



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34198
  1 Sn   -0.00000    0.00137   -2.22736
  2 Sn   -0.00000    0.01376    1.64590
  3 O    -2.39038   -0.00030   -0.77384
  4 O     2.39038   -0.00030   -0.77384
  5 O     0.00000   -0.01517   -0.16460
  6 O     0.00000   -0.01477    0.13807
  7 Sn    0.00000   -0.00249    0.95417
  8 Sn   -0.00000    0.13684    0.50597
  9 O    -0.91722    0.01598   -0.03649
 10 O     0.91722    0.01598   -0.03649
 11 O    -0.00000    0.01849   -0.56599
 12 O    -0.00000    0.00406    0.01547
 13 Sn    0.00000   -0.00023   -0.00720
 14 Sn   -0.00000    0.00419    0.01688
 15 O     0.00579    0.00410   -0.00275
 16 O    -0.00579    0.00410   -0.00275
 17 O     0.00000   -0.00175    0.02847
 18 O     0.00000   -0.00680   -0.01635
 19 Sn   -0.00000    0.03756    0.10314
 20 Sn   -0.00000    0.07874   -0.37007
 21 O    -0.06244    0.07069    0.08609
 22 O     0.06244    0.07069    0.08609
 23 O    -0.00000    0.00472   -0.05009
 24 O    -0.00000    0.00004    1.29886
 25 Sn    0.00000   -0.00594   -2.18067
 26 Sn    0.00000   -0.00053    1.62107
 27 O    -2.41257   -0.02534   -0.79382
 28 O     2.41257   -0.02534   -0.79382
 29 O    -0.00000    0.00143   -0.22822
 30 O    -0.00000    0.00168    0.16470
 31 Sn   -0.00000    0.02287    0.98615
 32 Sn    0.00000   -0.02222    0.66742
 33 O    -0.95469    0.03090   -0.09194
 34 O     0.95469    0.03090   -0.09194
 35 O    -0.00000    0.00887   -0.56556
 36 O     0.00000   -0.00287   -0.00742
 37 Sn   -0.00000    0.00709   -0.01272
 38 Sn   -0.00000    0.01958   -0.00579
 39 O     0.01205   -0.00487    0.00288
 40 O    -0.01205   -0.00487    0.00288
 41 O     0.00000   -0.01369    0.03251
 42 O     0.00000   -0.01596   -0.00882
 43 Sn    0.00000   -0.00942    0.05214
 44 Sn    0.00000   -0.00876   -0.05620
 45 O    -0.10247   -0.03248    0.07841
 46 O     0.10247   -0.03248    0.07841
 47 O     0.00000   -0.00985   -0.02637
 48 O     0.00000   -0.00170    1.34287
 49 Sn   -0.00000    0.00459   -2.18231
 50 Sn    0.00000   -0.01339    1.64437
 51 O    -2.41238    0.02554   -0.79349
 52 O     2.41238    0.02554   -0.79349
 53 O    -0.00000    0.01440   -0.16095
 54 O    -0.00000    0.01243    0.13759
 55 Sn    0.00000   -0.02204    0.98937
 56 Sn    0.00000   -0.10481    0.46016
 57 O    -0.96213   -0.03321   -0.07928
 58 O     0.96213   -0.03321   -0.07928
 59 O    -0.00000    0.01089   -0.57908
 60 O     0.00000   -0.00124    0.00006
 61 Sn   -0.00000    0.01148   -0.00778
 62 Sn    0.00000   -0.01438   -0.00878
 63 O    -0.00107   -0.00147    0.00480
 64 O     0.00107   -0.00147    0.00480
 65 O    -0.00000    0.01235    0.03821
 66 O    -0.00000    0.01640   -0.01117
 67 Sn    0.00000   -0.00785    0.06315
 68 Sn    0.00000   -0.06189    0.03459
 69 O     0.03787    0.03780   -0.06711
 70 O    -0.03787    0.03780   -0.06711
 71 O     0.00000   -0.00194   -0.04544
 72 N     0.00000   -0.05172    0.01553
 73 N    -0.00000    0.18597    0.33886
 74 O     0.00000   -0.27588   -0.29946
 75 O     0.00000   -0.05201   -0.03621

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    2.450098   25.641965    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.110565   26.567866    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.798976   27.538878    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.012260   24.453850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:32:05  -3.09   +inf  -458.026777    4      1      
iter:   2  03:33:51  -3.75  -3.20  -458.006485    4      1      
iter:   3  03:35:37  -4.18  -2.93  -458.003606    4      1      
iter:   4  03:37:24  -4.27  -3.63  -457.999323    3      1      
iter:   5  03:39:10  -4.52  -3.51  -457.999286    3      1      
iter:   6  03:40:56  -4.92  -3.77  -458.000305    3      1      
iter:   7  03:42:42  -5.41  -4.19  -458.000023    3      1      
iter:   8  03:44:28  -5.58  -4.26  -457.999874    3      1      
iter:   9  03:46:13  -5.63  -4.34  -458.000510    3      1      
iter:  10  03:47:59  -6.27  -4.46  -457.999930    3      1      
iter:  11  03:49:45  -6.34  -4.52  -458.000306    3      1      
iter:  12  03:51:31  -6.47  -4.61  -457.999870    3      1      
iter:  13  03:53:17  -6.85  -4.69  -458.000228    3      1      
iter:  14  03:55:03  -7.02  -4.96  -458.000130    2      1      
iter:  15  03:56:49  -7.53  -5.06  -458.000136    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811781, -42.620611, -0.707146) |e|*Ang

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

Kinetic:       +816.135876
Potential:     -771.378205
External:        +0.000000
XC:            -522.365089
Entropy (-ST):   -0.556615
Local:          +19.885590
--------------------------
Free energy:   -458.278444
Extrapolated:  -458.000136

Fermi level: -7.10543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22335    0.16996
  0   322     -7.19930    0.15974
  0   323     -7.11101    0.11421
  0   324     -6.96017    0.04214

  1   321     -7.23582    0.34955
  1   322     -7.20109    0.32108
  1   323     -7.11081    0.22821
  1   324     -6.62434    0.00359



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34105
  1 Sn   -0.00000    0.00137   -2.22749
  2 Sn   -0.00000    0.01376    1.64522
  3 O    -2.39038   -0.00030   -0.77424
  4 O     2.39038   -0.00030   -0.77424
  5 O     0.00000   -0.01518   -0.16478
  6 O     0.00000   -0.01478    0.13787
  7 Sn    0.00000   -0.00249    0.95419
  8 Sn   -0.00000    0.13684    0.50615
  9 O    -0.91724    0.01599   -0.03662
 10 O     0.91724    0.01599   -0.03662
 11 O    -0.00000    0.01850   -0.56607
 12 O    -0.00000    0.00409    0.01537
 13 Sn    0.00000   -0.00035   -0.00692
 14 Sn   -0.00000    0.00412    0.01685
 15 O     0.00568    0.00413   -0.00272
 16 O    -0.00568    0.00413   -0.00272
 17 O     0.00000   -0.00162    0.02812
 18 O     0.00000   -0.00666   -0.01608
 19 Sn   -0.00000    0.03792    0.10465
 20 Sn   -0.00000    0.07759   -0.36355
 21 O    -0.06191    0.07082    0.08616
 22 O     0.06191    0.07082    0.08616
 23 O    -0.00000    0.00577   -0.04889
 24 O    -0.00000    0.00004    1.29792
 25 Sn    0.00000   -0.00595   -2.18079
 26 Sn    0.00000   -0.00053    1.62039
 27 O    -2.41258   -0.02534   -0.79423
 28 O     2.41258   -0.02534   -0.79423
 29 O    -0.00000    0.00143   -0.22841
 30 O    -0.00000    0.00169    0.16450
 31 Sn   -0.00000    0.02287    0.98618
 32 Sn    0.00000   -0.02222    0.66760
 33 O    -0.95471    0.03090   -0.09206
 34 O     0.95471    0.03090   -0.09206
 35 O    -0.00000    0.00886   -0.56563
 36 O     0.00000   -0.00288   -0.00747
 37 Sn   -0.00000    0.00707   -0.01271
 38 Sn   -0.00000    0.01962   -0.00577
 39 O     0.01193   -0.00483    0.00294
 40 O    -0.01193   -0.00483    0.00294
 41 O     0.00000   -0.01371    0.03239
 42 O     0.00000   -0.01593   -0.00846
 43 Sn    0.00000   -0.00951    0.05460
 44 Sn    0.00000   -0.00740   -0.04596
 45 O    -0.10277   -0.03155    0.08051
 46 O     0.10277   -0.03155    0.08051
 47 O     0.00000   -0.01068   -0.02433
 48 O     0.00000   -0.00170    1.34194
 49 Sn   -0.00000    0.00459   -2.18242
 50 Sn    0.00000   -0.01339    1.64370
 51 O    -2.41239    0.02554   -0.79389
 52 O     2.41239    0.02554   -0.79389
 53 O    -0.00000    0.01441   -0.16113
 54 O    -0.00000    0.01243    0.13738
 55 Sn    0.00000   -0.02204    0.98940
 56 Sn    0.00000   -0.10482    0.46038
 57 O    -0.96215   -0.03322   -0.07940
 58 O     0.96215   -0.03322   -0.07940
 59 O    -0.00000    0.01089   -0.57915
 60 O     0.00000   -0.00126   -0.00005
 61 Sn   -0.00000    0.01161   -0.00775
 62 Sn    0.00000   -0.01434   -0.00865
 63 O    -0.00119   -0.00153    0.00485
 64 O     0.00119   -0.00153    0.00485
 65 O    -0.00000    0.01230    0.03791
 66 O    -0.00000    0.01632   -0.01104
 67 Sn    0.00000   -0.00797    0.06398
 68 Sn    0.00000   -0.06115    0.03693
 69 O     0.03882    0.03744   -0.06722
 70 O    -0.03882    0.03744   -0.06722
 71 O     0.00000   -0.00216   -0.04421
 72 N     0.00000   -0.24656   -0.15401
 73 N    -0.00000    0.19721    0.40571
 74 O     0.00000   -0.15820   -0.09724
 75 O     0.00000   -0.05597   -0.04523

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    2.423020   25.642621    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.102260   26.558137    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.803107   27.513063    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.011040   24.451673    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:06:47  -2.41   +inf  -458.054744    4      1      
iter:   2  04:08:33  -3.14  -3.03  -458.029292    4      1      
iter:   3  04:10:19  -3.56  -2.80  -458.016867    4      1      
iter:   4  04:12:04  -3.56  -3.37  -458.003174    3      1      
iter:   5  04:13:50  -3.68  -3.30  -458.001216    4      1      
iter:   6  04:15:34  -4.54  -3.68  -458.001103    3      1      
iter:   7  04:17:21  -4.92  -3.97  -458.000916    3      1      
iter:   8  04:19:07  -4.94  -4.03  -458.000620    3      1      
iter:   9  04:20:53  -5.06  -4.13  -458.000621    3      1      
iter:  10  04:22:39  -5.30  -4.42  -458.000800    3      1      
iter:  11  04:24:25  -6.07  -4.48  -458.000273    3      1      
iter:  12  04:26:11  -6.29  -4.51  -458.000875    2      1      
iter:  13  04:27:56  -6.54  -4.60  -458.000841    3      1      
iter:  14  04:29:42  -6.69  -4.75  -458.000545    3      1      
iter:  15  04:31:28  -7.16  -4.82  -458.000666    2      1      
iter:  16  04:33:15  -7.57  -5.10  -458.000675    2      1      

Converged after 16 iterations.

Dipole moment: (-61.811530, -42.613758, -0.702895) |e|*Ang

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

Kinetic:       +816.423518
Potential:     -771.592255
External:        +0.000000
XC:            -522.438781
Entropy (-ST):   -0.557044
Local:          +19.885366
--------------------------
Free energy:   -458.279197
Extrapolated:  -458.000675

Fermi level: -7.10208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.21935    0.16970
  0   322     -7.19730    0.16035
  0   323     -7.10710    0.11390
  0   324     -6.95670    0.04209

  1   321     -7.23186    0.34909
  1   322     -7.19915    0.32234
  1   323     -7.10691    0.22759
  1   324     -6.62089    0.00359



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34065
  1 Sn   -0.00000    0.00137   -2.22752
  2 Sn   -0.00000    0.01377    1.64529
  3 O    -2.39046   -0.00030   -0.77429
  4 O     2.39046   -0.00030   -0.77429
  5 O     0.00000   -0.01517   -0.16467
  6 O     0.00000   -0.01477    0.13783
  7 Sn    0.00000   -0.00250    0.95432
  8 Sn   -0.00000    0.13684    0.50648
  9 O    -0.91716    0.01598   -0.03669
 10 O     0.91716    0.01598   -0.03669
 11 O    -0.00000    0.01851   -0.56622
 12 O    -0.00000    0.00411    0.01485
 13 Sn    0.00000   -0.00046   -0.00571
 14 Sn   -0.00000    0.00405    0.01714
 15 O     0.00549    0.00418   -0.00284
 16 O    -0.00549    0.00418   -0.00284
 17 O     0.00000   -0.00141    0.02673
 18 O     0.00000   -0.00666   -0.01602
 19 Sn   -0.00000    0.03783    0.10513
 20 Sn   -0.00000    0.07704   -0.35299
 21 O    -0.06081    0.07050    0.08479
 22 O     0.06081    0.07050    0.08479
 23 O    -0.00000    0.00562   -0.04932
 24 O    -0.00000    0.00004    1.29751
 25 Sn    0.00000   -0.00595   -2.18083
 26 Sn    0.00000   -0.00053    1.62047
 27 O    -2.41265   -0.02534   -0.79428
 28 O     2.41265   -0.02534   -0.79428
 29 O    -0.00000    0.00143   -0.22830
 30 O    -0.00000    0.00169    0.16446
 31 Sn   -0.00000    0.02287    0.98632
 32 Sn    0.00000   -0.02223    0.66789
 33 O    -0.95464    0.03091   -0.09212
 34 O     0.95464    0.03091   -0.09212
 35 O    -0.00000    0.00886   -0.56579
 36 O     0.00000   -0.00290   -0.00789
 37 Sn   -0.00000    0.00680   -0.01146
 38 Sn   -0.00000    0.01961   -0.00543
 39 O     0.01177   -0.00479    0.00288
 40 O    -0.01177   -0.00479    0.00288
 41 O     0.00000   -0.01370    0.03178
 42 O     0.00000   -0.01593   -0.00837
 43 Sn    0.00000   -0.00951    0.05450
 44 Sn    0.00000   -0.00846   -0.07348
 45 O    -0.10025   -0.03331    0.07854
 46 O     0.10025   -0.03331    0.07854
 47 O     0.00000   -0.01031   -0.02367
 48 O     0.00000   -0.00170    1.34153
 49 Sn   -0.00000    0.00459   -2.18247
 50 Sn    0.00000   -0.01339    1.64377
 51 O    -2.41246    0.02554   -0.79394
 52 O     2.41246    0.02554   -0.79394
 53 O    -0.00000    0.01440   -0.16103
 54 O    -0.00000    0.01243    0.13734
 55 Sn    0.00000   -0.02204    0.98950
 56 Sn    0.00000   -0.10481    0.46076
 57 O    -0.96208   -0.03322   -0.07946
 58 O     0.96208   -0.03322   -0.07946
 59 O    -0.00000    0.01088   -0.57931
 60 O     0.00000   -0.00127   -0.00055
 61 Sn   -0.00000    0.01199   -0.00678
 62 Sn    0.00000   -0.01425   -0.00810
 63 O    -0.00135   -0.00162    0.00468
 64 O     0.00135   -0.00162    0.00468
 65 O    -0.00000    0.01219    0.03652
 66 O    -0.00000    0.01641   -0.01131
 67 Sn    0.00000   -0.00787    0.06350
 68 Sn    0.00000   -0.06039    0.04013
 69 O     0.04088    0.03948   -0.06851
 70 O    -0.04088    0.03948   -0.06851
 71 O     0.00000   -0.00237   -0.04364
 72 N     0.00000   -0.03056    0.05460
 73 N     0.00000   -0.24801   -0.15739
 74 O    -0.00000    0.15138    0.23478
 75 O     0.00000   -0.06561   -0.01249

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    2.403749   25.642320    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.092795   26.548947    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.809229   27.496807    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.009518   24.449686    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:48:01  -2.70   +inf  -458.005742    3      1      
iter:   2  04:49:47  -3.46  -3.69  -457.998111    3      1      
iter:   3  04:51:30  -3.95  -3.54  -458.004053    3      1      
iter:   4  04:53:15  -4.08  -3.90  -458.001908    3      1      
iter:   5  04:55:01  -4.28  -4.06  -458.003149    3      1      
iter:   6  04:56:47  -4.93  -4.04  -458.002153    3      1      
iter:   7  04:58:33  -5.30  -4.28  -458.002217    3      1      
iter:   8  05:00:19  -5.35  -4.44  -458.002207    3      1      
iter:   9  05:02:05  -5.80  -4.52  -458.001956    2      1      
iter:  10  05:03:51  -6.16  -4.63  -458.002236    2      1      
iter:  11  05:05:37  -6.64  -4.66  -458.002076    2      1      
iter:  12  05:07:23  -6.58  -4.85  -458.002472    3      1      
iter:  13  05:09:09  -7.18  -4.80  -458.002134    2      1      
iter:  14  05:10:54  -7.43  -5.06  -458.002191    2      1      

Converged after 14 iterations.

Dipole moment: (-61.811324, -42.611763, -0.717137) |e|*Ang

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

Kinetic:       +816.342508
Potential:     -771.539497
External:        +0.000000
XC:            -522.407224
Entropy (-ST):   -0.557464
Local:          +19.880754
--------------------------
Free energy:   -458.280923
Extrapolated:  -458.002191

Fermi level: -7.11373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23041    0.16946
  0   322     -7.21048    0.16103
  0   323     -7.11799    0.11348
  0   324     -6.96820    0.04204

  1   321     -7.24293    0.34866
  1   322     -7.21239    0.32374
  1   323     -7.11780    0.22674
  1   324     -6.63244    0.00358



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34159
  1 Sn   -0.00000    0.00137   -2.22673
  2 Sn   -0.00000    0.01376    1.64646
  3 O    -2.39012   -0.00030   -0.77367
  4 O     2.39012   -0.00030   -0.77367
  5 O     0.00000   -0.01517   -0.16498
  6 O     0.00000   -0.01477    0.13755
  7 Sn    0.00000   -0.00251    0.95472
  8 Sn   -0.00000    0.13681    0.50688
  9 O    -0.91715    0.01600   -0.03682
 10 O     0.91715    0.01600   -0.03682
 11 O    -0.00000    0.01852   -0.56655
 12 O    -0.00000    0.00412    0.01463
 13 Sn    0.00000   -0.00063   -0.00537
 14 Sn   -0.00000    0.00395    0.01702
 15 O     0.00538    0.00425   -0.00309
 16 O    -0.00538    0.00425   -0.00309
 17 O     0.00000   -0.00124    0.02605
 18 O     0.00000   -0.00658   -0.01666
 19 Sn   -0.00000    0.03666    0.10154
 20 Sn   -0.00000    0.07620   -0.35189
 21 O    -0.05951    0.06972    0.08179
 22 O     0.05951    0.06972    0.08179
 23 O    -0.00000    0.00635   -0.05090
 24 O    -0.00000    0.00003    1.29846
 25 Sn    0.00000   -0.00595   -2.18005
 26 Sn    0.00000   -0.00053    1.62163
 27 O    -2.41232   -0.02534   -0.79365
 28 O     2.41232   -0.02534   -0.79365
 29 O    -0.00000    0.00143   -0.22861
 30 O    -0.00000    0.00168    0.16418
 31 Sn   -0.00000    0.02287    0.98669
 32 Sn    0.00000   -0.02220    0.66826
 33 O    -0.95464    0.03091   -0.09225
 34 O     0.95464    0.03091   -0.09225
 35 O    -0.00000    0.00884   -0.56615
 36 O     0.00000   -0.00291   -0.00818
 37 Sn   -0.00000    0.00665   -0.01140
 38 Sn   -0.00000    0.01977   -0.00529
 39 O     0.01166   -0.00478    0.00265
 40 O    -0.01166   -0.00478    0.00265
 41 O     0.00000   -0.01389    0.03164
 42 O     0.00000   -0.01622   -0.00831
 43 Sn    0.00000   -0.00881    0.05145
 44 Sn    0.00000   -0.00686   -0.10359
 45 O    -0.09796   -0.03534    0.07639
 46 O     0.09796   -0.03534    0.07639
 47 O     0.00000   -0.01047   -0.02560
 48 O     0.00000   -0.00172    1.34247
 49 Sn   -0.00000    0.00459   -2.18169
 50 Sn    0.00000   -0.01339    1.64494
 51 O    -2.41213    0.02554   -0.79332
 52 O     2.41213    0.02554   -0.79332
 53 O    -0.00000    0.01441   -0.16134
 54 O    -0.00000    0.01243    0.13706
 55 Sn    0.00000   -0.02204    0.98990
 56 Sn    0.00000   -0.10480    0.46119
 57 O    -0.96206   -0.03324   -0.07961
 58 O     0.96206   -0.03324   -0.07961
 59 O    -0.00000    0.01089   -0.57967
 60 O     0.00000   -0.00127   -0.00101
 61 Sn   -0.00000    0.01229   -0.00613
 62 Sn    0.00000   -0.01431   -0.00769
 63 O    -0.00149   -0.00170    0.00445
 64 O     0.00149   -0.00170    0.00445
 65 O    -0.00000    0.01231    0.03567
 66 O    -0.00000    0.01675   -0.01149
 67 Sn    0.00000   -0.00743    0.06038
 68 Sn    0.00000   -0.06106    0.03782
 69 O     0.04348    0.04201   -0.07159
 70 O    -0.04348    0.04201   -0.07159
 71 O     0.00000   -0.00273   -0.04579
 72 N     0.00000   -0.08994   -0.11012
 73 N    -0.00000    0.07236    0.19931
 74 O    -0.00000    0.00615   -0.00783
 75 O     0.00000   -0.06875    0.01302

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    2.425106   25.639366    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.100028   26.556935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.804592   27.513760    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.006762   24.449053    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:21:32  -2.69   +inf  -458.006888    4      1      
iter:   2  05:23:18  -3.45  -3.61  -457.998850    3      1      
iter:   3  05:25:03  -3.93  -3.55  -458.005740    3      1      
iter:   4  05:26:50  -3.86  -3.72  -457.999372    4      1      
iter:   5  05:28:36  -4.16  -3.84  -458.001961    3      1      
iter:   6  05:30:21  -4.91  -4.07  -458.001095    3      1      
iter:   7  05:32:07  -5.36  -4.30  -458.001005    2      1      
iter:   8  05:33:53  -5.36  -4.47  -458.000927    3      1      
iter:   9  05:35:39  -5.69  -4.55  -458.001077    3      1      
iter:  10  05:37:24  -6.27  -4.72  -458.000821    2      1      
iter:  11  05:39:11  -6.59  -4.73  -458.000925    2      1      
iter:  12  05:40:56  -6.89  -4.82  -458.001310    2      1      
iter:  13  05:42:42  -7.31  -4.75  -458.001017    2      1      
iter:  14  05:44:28  -7.36  -5.00  -458.001027    2      1      
iter:  15  05:46:14  -7.81  -5.24  -458.001014    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811380, -42.615504, -0.708749) |e|*Ang

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

Kinetic:       +816.309436
Potential:     -771.512170
External:        +0.000000
XC:            -522.400672
Entropy (-ST):   -0.557246
Local:          +19.881015
--------------------------
Free energy:   -458.279637
Extrapolated:  -458.001014

Fermi level: -7.10686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22383    0.16957
  0   322     -7.20206    0.16034
  0   323     -7.11201    0.11397
  0   324     -6.96132    0.04204

  1   321     -7.23642    0.34893
  1   322     -7.20395    0.32236
  1   323     -7.11181    0.22773
  1   324     -6.62553    0.00358



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34156
  1 Sn   -0.00000    0.00137   -2.22686
  2 Sn   -0.00000    0.01376    1.64620
  3 O    -2.39033   -0.00029   -0.77395
  4 O     2.39033   -0.00029   -0.77395
  5 O     0.00000   -0.01518   -0.16500
  6 O     0.00000   -0.01477    0.13763
  7 Sn    0.00000   -0.00250    0.95476
  8 Sn   -0.00000    0.13682    0.50679
  9 O    -0.91721    0.01599   -0.03664
 10 O     0.91721    0.01599   -0.03664
 11 O    -0.00000    0.01851   -0.56639
 12 O    -0.00000    0.00410    0.01487
 13 Sn    0.00000   -0.00044   -0.00578
 14 Sn   -0.00000    0.00407    0.01724
 15 O     0.00538    0.00421   -0.00289
 16 O    -0.00538    0.00421   -0.00289
 17 O     0.00000   -0.00161    0.02643
 18 O     0.00000   -0.00704   -0.01656
 19 Sn   -0.00000    0.03763    0.10269
 20 Sn   -0.00000    0.07775   -0.35763
 21 O    -0.06068    0.07060    0.08376
 22 O     0.06068    0.07060    0.08376
 23 O    -0.00000    0.00587   -0.04928
 24 O    -0.00000    0.00003    1.29843
 25 Sn    0.00000   -0.00594   -2.18017
 26 Sn    0.00000   -0.00053    1.62137
 27 O    -2.41252   -0.02534   -0.79394
 28 O     2.41252   -0.02534   -0.79394
 29 O    -0.00000    0.00143   -0.22863
 30 O    -0.00000    0.00168    0.16425
 31 Sn   -0.00000    0.02287    0.98674
 32 Sn    0.00000   -0.02221    0.66820
 33 O    -0.95468    0.03091   -0.09207
 34 O     0.95468    0.03091   -0.09207
 35 O    -0.00000    0.00884   -0.56597
 36 O     0.00000   -0.00291   -0.00795
 37 Sn   -0.00000    0.00677   -0.01147
 38 Sn   -0.00000    0.01971   -0.00509
 39 O     0.01164   -0.00485    0.00275
 40 O    -0.01164   -0.00485    0.00275
 41 O     0.00000   -0.01378    0.03174
 42 O     0.00000   -0.01592   -0.00844
 43 Sn    0.00000   -0.00911    0.05191
 44 Sn    0.00000   -0.00809   -0.11556
 45 O    -0.09764   -0.03718    0.07534
 46 O     0.09764   -0.03718    0.07534
 47 O     0.00000   -0.01059   -0.02482
 48 O     0.00000   -0.00171    1.34244
 49 Sn   -0.00000    0.00459   -2.18181
 50 Sn    0.00000   -0.01339    1.64468
 51 O    -2.41233    0.02554   -0.79360
 52 O     2.41233    0.02554   -0.79360
 53 O    -0.00000    0.01441   -0.16136
 54 O    -0.00000    0.01243    0.13714
 55 Sn    0.00000   -0.02204    0.98996
 56 Sn    0.00000   -0.10480    0.46104
 57 O    -0.96212   -0.03323   -0.07942
 58 O     0.96212   -0.03323   -0.07942
 59 O    -0.00000    0.01090   -0.57950
 60 O     0.00000   -0.00125   -0.00063
 61 Sn   -0.00000    0.01199   -0.00639
 62 Sn    0.00000   -0.01438   -0.00774
 63 O    -0.00147   -0.00160    0.00463
 64 O     0.00147   -0.00160    0.00463
 65 O    -0.00000    0.01243    0.03638
 66 O    -0.00000    0.01677   -0.01141
 67 Sn    0.00000   -0.00815    0.06082
 68 Sn    0.00000   -0.06198    0.03772
 69 O     0.04142    0.04114   -0.06940
 70 O    -0.04142    0.04114   -0.06940
 71 O     0.00000   -0.00237   -0.04444
 72 N     0.00000   -0.15363    0.02344
 73 N    -0.00000    0.01273    0.15615
 74 O     0.00000   -0.02151   -0.01091
 75 O     0.00000   -0.03818    0.02574

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    2.448134   25.635250    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.105839   26.565753    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.800340   27.527849    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.001358   24.446834    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:01:38  -2.70   +inf  -458.021057    4      1      
iter:   2  06:03:23  -3.37  -3.24  -458.003009    5      1      
iter:   3  06:05:09  -3.82  -2.93  -458.002964    4      1      
iter:   4  06:06:55  -4.24  -3.65  -457.999498    3      1      
iter:   5  06:08:41  -4.17  -3.81  -457.999072    3      1      
iter:   6  06:10:27  -4.52  -3.87  -457.999959    3      1      
iter:   7  06:12:11  -5.11  -4.22  -457.999595    2      1      
iter:   8  06:13:56  -5.43  -4.31  -457.999832    3      1      
iter:   9  06:15:43  -5.71  -4.50  -457.999440    2      1      
iter:  10  06:17:29  -6.11  -4.52  -457.999658    2      1      
iter:  11  06:19:15  -6.29  -4.61  -457.999824    2      1      
iter:  12  06:21:01  -6.70  -4.74  -457.999713    2      1      
iter:  13  06:22:47  -6.85  -4.86  -457.999777    2      1      
iter:  14  06:24:33  -7.25  -5.01  -457.999631    2      1      
iter:  15  06:26:20  -7.41  -5.16  -457.999656    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811310, -42.619240, -0.695855) |e|*Ang

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

Kinetic:       +816.578381
Potential:     -771.725706
External:        +0.000000
XC:            -522.454275
Entropy (-ST):   -0.557048
Local:          +19.880467
--------------------------
Free energy:   -458.278180
Extrapolated:  -457.999656

Fermi level: -7.09623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.21349    0.16969
  0   322     -7.18979    0.15960
  0   323     -7.10228    0.11447
  0   324     -6.95083    0.04209

  1   321     -7.22613    0.34919
  1   322     -7.19167    0.32089
  1   323     -7.10208    0.22872
  1   324     -6.61504    0.00359



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34084
  1 Sn   -0.00000    0.00137   -2.22687
  2 Sn   -0.00000    0.01376    1.64615
  3 O    -2.39034   -0.00030   -0.77409
  4 O     2.39034   -0.00030   -0.77409
  5 O     0.00000   -0.01518   -0.16496
  6 O     0.00000   -0.01478    0.13760
  7 Sn    0.00000   -0.00249    0.95467
  8 Sn   -0.00000    0.13684    0.50688
  9 O    -0.91719    0.01597   -0.03671
 10 O     0.91719    0.01597   -0.03671
 11 O    -0.00000    0.01848   -0.56639
 12 O    -0.00000    0.00408    0.01477
 13 Sn    0.00000   -0.00020   -0.00588
 14 Sn   -0.00000    0.00418    0.01718
 15 O     0.00540    0.00413   -0.00290
 16 O    -0.00540    0.00413   -0.00290
 17 O     0.00000   -0.00214    0.02623
 18 O     0.00000   -0.00779   -0.01659
 19 Sn   -0.00000    0.03782    0.10152
 20 Sn   -0.00000    0.08272   -0.36122
 21 O    -0.06115    0.07054    0.08523
 22 O     0.06115    0.07054    0.08523
 23 O    -0.00000    0.00504   -0.04798
 24 O    -0.00000    0.00003    1.29772
 25 Sn    0.00000   -0.00594   -2.18018
 26 Sn    0.00000   -0.00053    1.62132
 27 O    -2.41254   -0.02534   -0.79408
 28 O     2.41254   -0.02534   -0.79408
 29 O    -0.00000    0.00143   -0.22859
 30 O    -0.00000    0.00169    0.16423
 31 Sn   -0.00000    0.02288    0.98667
 32 Sn    0.00000   -0.02223    0.66827
 33 O    -0.95465    0.03090   -0.09216
 34 O     0.95465    0.03090   -0.09216
 35 O    -0.00000    0.00887   -0.56598
 36 O     0.00000   -0.00288   -0.00804
 37 Sn   -0.00000    0.00675   -0.01114
 38 Sn   -0.00000    0.01959   -0.00508
 39 O     0.01163   -0.00487    0.00262
 40 O    -0.01163   -0.00487    0.00262
 41 O     0.00000   -0.01366    0.03157
 42 O     0.00000   -0.01543   -0.00860
 43 Sn    0.00000   -0.00907    0.05190
 44 Sn    0.00000   -0.01361   -0.15105
 45 O    -0.09480   -0.04099    0.07249
 46 O     0.09480   -0.04099    0.07249
 47 O     0.00000   -0.01004   -0.02405
 48 O     0.00000   -0.00172    1.34173
 49 Sn   -0.00000    0.00459   -2.18182
 50 Sn    0.00000   -0.01339    1.64462
 51 O    -2.41235    0.02554   -0.79374
 52 O     2.41235    0.02554   -0.79374
 53 O    -0.00000    0.01441   -0.16132
 54 O    -0.00000    0.01243    0.13712
 55 Sn    0.00000   -0.02206    0.98987
 56 Sn    0.00000   -0.10481    0.46106
 57 O    -0.96211   -0.03321   -0.07949
 58 O     0.96211   -0.03321   -0.07949
 59 O    -0.00000    0.01090   -0.57949
 60 O     0.00000   -0.00125   -0.00053
 61 Sn   -0.00000    0.01176   -0.00647
 62 Sn    0.00000   -0.01438   -0.00798
 63 O    -0.00144   -0.00148    0.00458
 64 O     0.00144   -0.00148    0.00458
 65 O    -0.00000    0.01261    0.03687
 66 O    -0.00000    0.01684   -0.01111
 67 Sn    0.00000   -0.00861    0.06012
 68 Sn    0.00000   -0.06297    0.03511
 69 O     0.03995    0.04117   -0.06672
 70 O    -0.03995    0.04117   -0.06672
 71 O     0.00000   -0.00221   -0.04360
 72 N     0.00000   -0.16337    0.06500
 73 N     0.00000   -0.03002   -0.03264
 74 O     0.00000   -0.01795    0.17069
 75 O    -0.00000    0.00683    0.06016

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    2.480111   25.630401    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.115022   26.577636    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.793915   27.550697    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.996140   24.444992    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:38  -2.37   +inf  -458.010496    4      1      
iter:   2  06:43:25  -3.12  -3.36  -457.992826    4      1      
iter:   3  06:45:11  -3.61  -3.17  -458.002571    4      1      
iter:   4  06:46:57  -3.54  -3.65  -457.996057    4      1      
iter:   5  06:48:43  -3.90  -3.83  -457.997962    3      1      
iter:   6  06:50:29  -4.56  -3.96  -457.997104    3      1      
iter:   7  06:52:15  -5.05  -4.14  -457.996920    2      1      
iter:   8  06:54:01  -5.04  -4.32  -457.996875    3      1      
iter:   9  06:55:47  -5.42  -4.41  -457.996409    3      1      
iter:  10  06:57:33  -5.95  -4.46  -457.996869    2      1      
iter:  11  06:59:19  -6.28  -4.55  -457.996658    2      1      
iter:  12  07:01:05  -6.29  -4.64  -457.997357    3      1      
iter:  13  07:02:51  -6.91  -4.60  -457.996997    2      1      
iter:  14  07:04:38  -7.06  -4.85  -457.996925    2      1      
iter:  15  07:06:24  -7.49  -5.07  -457.996886    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811308, -42.624667, -0.682332) |e|*Ang

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

Kinetic:       +816.603986
Potential:     -771.748199
External:        +0.000000
XC:            -522.453372
Entropy (-ST):   -0.556805
Local:          +19.879102
--------------------------
Free energy:   -458.275288
Extrapolated:  -457.996886

Fermi level: -7.08489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20241    0.16980
  0   322     -7.17637    0.15866
  0   323     -7.09222    0.11518
  0   324     -6.93977    0.04218

  1   321     -7.21512    0.34944
  1   322     -7.17822    0.31900
  1   323     -7.09200    0.23012
  1   324     -6.60399    0.00360



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.34090
  1 Sn   -0.00000    0.00137   -2.22678
  2 Sn   -0.00000    0.01377    1.64664
  3 O    -2.39024   -0.00030   -0.77396
  4 O     2.39024   -0.00030   -0.77396
  5 O     0.00000   -0.01519   -0.16499
  6 O     0.00000   -0.01478    0.13756
  7 Sn    0.00000   -0.00248    0.95483
  8 Sn   -0.00000    0.13687    0.50695
  9 O    -0.91722    0.01596   -0.03666
 10 O     0.91722    0.01596   -0.03666
 11 O    -0.00000    0.01846   -0.56647
 12 O    -0.00000    0.00403    0.01477
 13 Sn   -0.00000    0.00017   -0.00625
 14 Sn   -0.00000    0.00438    0.01757
 15 O     0.00545    0.00403   -0.00284
 16 O    -0.00545    0.00403   -0.00284
 17 O     0.00000   -0.00273    0.02644
 18 O     0.00000   -0.00860   -0.01662
 19 Sn   -0.00000    0.03820    0.10011
 20 Sn   -0.00000    0.08751   -0.36935
 21 O    -0.06193    0.07058    0.08663
 22 O     0.06193    0.07058    0.08663
 23 O    -0.00000    0.00396   -0.04679
 24 O    -0.00000    0.00003    1.29777
 25 Sn    0.00000   -0.00594   -2.18008
 26 Sn    0.00000   -0.00053    1.62181
 27 O    -2.41244   -0.02534   -0.79395
 28 O     2.41244   -0.02534   -0.79395
 29 O    -0.00000    0.00143   -0.22862
 30 O    -0.00000    0.00169    0.16419
 31 Sn   -0.00000    0.02288    0.98685
 32 Sn    0.00000   -0.02225    0.66833
 33 O    -0.95466    0.03090   -0.09213
 34 O     0.95466    0.03090   -0.09213
 35 O    -0.00000    0.00889   -0.56607
 36 O     0.00000   -0.00285   -0.00811
 37 Sn   -0.00000    0.00679   -0.01088
 38 Sn   -0.00000    0.01943   -0.00459
 39 O     0.01165   -0.00492    0.00255
 40 O    -0.01165   -0.00492    0.00255
 41 O     0.00000   -0.01353    0.03154
 42 O     0.00000   -0.01495   -0.00856
 43 Sn    0.00000   -0.00910    0.05086
 44 Sn    0.00000   -0.01855   -0.18666
 45 O    -0.09262   -0.04454    0.06922
 46 O     0.09262   -0.04454    0.06922
 47 O     0.00000   -0.00934   -0.02437
 48 O     0.00000   -0.00172    1.34178
 49 Sn   -0.00000    0.00459   -2.18173
 50 Sn    0.00000   -0.01339    1.64511
 51 O    -2.41225    0.02554   -0.79361
 52 O     2.41225    0.02554   -0.79361
 53 O    -0.00000    0.01441   -0.16134
 54 O    -0.00000    0.01243    0.13708
 55 Sn    0.00000   -0.02207    0.99003
 56 Sn    0.00000   -0.10481    0.46103
 57 O    -0.96213   -0.03319   -0.07945
 58 O     0.96213   -0.03319   -0.07945
 59 O    -0.00000    0.01091   -0.57956
 60 O     0.00000   -0.00123   -0.00033
 61 Sn   -0.00000    0.01137   -0.00661
 62 Sn    0.00000   -0.01442   -0.00794
 63 O    -0.00140   -0.00134    0.00462
 64 O     0.00140   -0.00134    0.00462
 65 O    -0.00000    0.01281    0.03779
 66 O    -0.00000    0.01694   -0.01074
 67 Sn    0.00000   -0.00930    0.05886
 68 Sn    0.00000   -0.06409    0.03047
 69 O     0.03763    0.04079   -0.06439
 70 O    -0.03763    0.04079   -0.06439
 71 O     0.00000   -0.00192   -0.04316
 72 N     0.00000   -0.18256    0.18826
 73 N     0.00000   -0.04081   -0.20681
 74 O     0.00000   -0.00843    0.11909
 75 O    -0.00000    0.05494    0.08594

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    2.496464   25.627866    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.121508   26.582706    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.790015   27.564384    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.993642   24.444915    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:25:11  -2.86   +inf  -457.994619    4      1      
iter:   2  07:26:57  -3.61  -3.50  -458.011051    3      1      
iter:   3  07:28:43  -4.09  -3.35  -457.997616    4      1      
iter:   4  07:30:29  -4.11  -3.78  -457.994374    4      1      
iter:   5  07:32:14  -4.32  -3.79  -457.995832    3      1      
iter:   6  07:34:00  -5.18  -4.16  -457.995670    2      1      
iter:   7  07:35:45  -5.35  -4.26  -457.995509    3      1      
iter:   8  07:37:31  -5.52  -4.38  -457.995140    3      1      
iter:   9  07:39:17  -5.98  -4.51  -457.995731    2      1      
iter:  10  07:41:00  -6.31  -4.50  -457.995176    3      1      
iter:  11  07:42:46  -6.62  -4.63  -457.995503    3      1      
iter:  12  07:44:32  -6.81  -4.71  -457.995266    2      1      
iter:  13  07:46:18  -7.01  -4.79  -457.995368    3      1      
iter:  14  07:48:04  -6.99  -5.00  -457.995429    3      1      
iter:  15  07:49:50  -7.93  -5.08  -457.995371    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811313, -42.628011, -0.675739) |e|*Ang

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

Kinetic:       +816.403928
Potential:     -771.593549
External:        +0.000000
XC:            -522.404712
Entropy (-ST):   -0.556476
Local:          +19.877200
--------------------------
Free energy:   -458.273609
Extrapolated:  -457.995371

Fermi level: -7.07890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19663    0.16988
  0   322     -7.16929    0.15817
  0   323     -7.08671    0.11544
  0   324     -6.93426    0.04234

  1   321     -7.20928    0.34954
  1   322     -7.17110    0.31797
  1   323     -7.08648    0.23064
  1   324     -6.59847    0.00361



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34155
  1 Sn   -0.00000    0.00137   -2.22626
  2 Sn   -0.00000    0.01377    1.64775
  3 O    -2.39011   -0.00030   -0.77362
  4 O     2.39011   -0.00030   -0.77362
  5 O     0.00000   -0.01519   -0.16506
  6 O     0.00000   -0.01478    0.13750
  7 Sn    0.00000   -0.00247    0.95496
  8 Sn   -0.00000    0.13687    0.50686
  9 O    -0.91725    0.01595   -0.03667
 10 O     0.91725    0.01595   -0.03667
 11 O    -0.00000    0.01844   -0.56644
 12 O    -0.00000    0.00402    0.01492
 13 Sn   -0.00000    0.00034   -0.00672
 14 Sn   -0.00000    0.00443    0.01731
 15 O     0.00553    0.00399   -0.00281
 16 O    -0.00553    0.00399   -0.00281
 17 O     0.00000   -0.00300    0.02687
 18 O     0.00000   -0.00891   -0.01695
 19 Sn   -0.00000    0.03770    0.09858
 20 Sn   -0.00000    0.09030   -0.37547
 21 O    -0.06224    0.07015    0.08747
 22 O     0.06224    0.07015    0.08747
 23 O    -0.00000    0.00297   -0.04610
 24 O    -0.00000    0.00003    1.29843
 25 Sn    0.00000   -0.00594   -2.17957
 26 Sn    0.00000   -0.00053    1.62292
 27 O    -2.41231   -0.02534   -0.79361
 28 O     2.41231   -0.02534   -0.79361
 29 O    -0.00000    0.00144   -0.22868
 30 O    -0.00000    0.00169    0.16412
 31 Sn   -0.00000    0.02288    0.98696
 32 Sn    0.00000   -0.02225    0.66826
 33 O    -0.95469    0.03090   -0.09215
 34 O     0.95469    0.03090   -0.09215
 35 O    -0.00000    0.00890   -0.56604
 36 O     0.00000   -0.00283   -0.00794
 37 Sn   -0.00000    0.00689   -0.01119
 38 Sn   -0.00000    0.01940   -0.00480
 39 O     0.01170   -0.00494    0.00254
 40 O    -0.01170   -0.00494    0.00254
 41 O     0.00000   -0.01344    0.03161
 42 O     0.00000   -0.01476   -0.00894
 43 Sn    0.00000   -0.00912    0.04929
 44 Sn    0.00000   -0.02212   -0.18917
 45 O    -0.09115   -0.04624    0.06673
 46 O     0.09115   -0.04624    0.06673
 47 O     0.00000   -0.00838   -0.02434
 48 O     0.00000   -0.00171    1.34244
 49 Sn   -0.00000    0.00459   -2.18121
 50 Sn    0.00000   -0.01339    1.64622
 51 O    -2.41212    0.02554   -0.79328
 52 O     2.41212    0.02554   -0.79328
 53 O    -0.00000    0.01441   -0.16140
 54 O    -0.00000    0.01243    0.13702
 55 Sn    0.00000   -0.02208    0.99016
 56 Sn    0.00000   -0.10481    0.46087
 57 O    -0.96217   -0.03318   -0.07946
 58 O     0.96217   -0.03318   -0.07946
 59 O    -0.00000    0.01091   -0.57951
 60 O     0.00000   -0.00123   -0.00010
 61 Sn   -0.00000    0.01108   -0.00695
 62 Sn    0.00000   -0.01445   -0.00835
 63 O    -0.00131   -0.00128    0.00468
 64 O     0.00131   -0.00128    0.00468
 65 O    -0.00000    0.01287    0.03850
 66 O    -0.00000    0.01694   -0.01063
 67 Sn    0.00000   -0.00899    0.05803
 68 Sn    0.00000   -0.06413    0.02657
 69 O     0.03595    0.04031   -0.06270
 70 O    -0.03595    0.04031   -0.06270
 71 O     0.00000   -0.00190   -0.04255
 72 N     0.00000   -0.07749    0.20792
 73 N     0.00000   -0.05326   -0.21902
 74 O     0.00000   -0.08369    0.09747
 75 O    -0.00000    0.05874    0.08160

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    2.486650   25.629126    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.122173   26.577366    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.789838   27.560711    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.996488   24.448324    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:03:04  -3.34   +inf  -457.990785    4      1      
iter:   2  08:04:50  -3.70  -3.16  -458.085732    4      1      
iter:   3  08:06:36  -4.11  -2.88  -458.007409    4      1      
iter:   4  08:08:22  -4.51  -3.41  -458.000525    3      1      
iter:   5  08:10:08  -4.68  -3.73  -457.996560    3      1      
iter:   6  08:11:54  -4.97  -4.09  -457.996586    3      1      
iter:   7  08:13:40  -5.51  -4.21  -457.996694    2      1      
iter:   8  08:15:26  -5.86  -4.39  -457.996847    2      1      
iter:   9  08:17:13  -6.04  -4.52  -457.997029    2      1      
iter:  10  08:18:59  -6.23  -4.69  -457.997068    2      1      
iter:  11  08:20:44  -6.51  -4.88  -457.996935    2      1      
iter:  12  08:22:30  -7.07  -4.89  -457.997043    2      1      
iter:  13  08:24:16  -7.38  -5.00  -457.997039    2      1      
iter:  14  08:26:02  -7.48  -5.16  -457.996919    2      1      

Converged after 14 iterations.

Dipole moment: (-61.811485, -42.626264, -0.680400) |e|*Ang

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

Kinetic:       +816.082495
Potential:     -771.337955
External:        +0.000000
XC:            -522.343446
Entropy (-ST):   -0.556552
Local:          +19.880264
--------------------------
Free energy:   -458.275195
Extrapolated:  -457.996919

Fermi level: -7.08356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20168    0.17003
  0   322     -7.17435    0.15835
  0   323     -7.09116    0.11533
  0   324     -6.93835    0.04215

  1   321     -7.21434    0.34984
  1   322     -7.17613    0.31831
  1   323     -7.09094    0.23041
  1   324     -6.60254    0.00359



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34109
  1 Sn   -0.00000    0.00137   -2.22775
  2 Sn   -0.00000    0.01376    1.64641
  3 O    -2.39014   -0.00030   -0.77402
  4 O     2.39014   -0.00030   -0.77402
  5 O     0.00000   -0.01519   -0.16470
  6 O     0.00000   -0.01478    0.13790
  7 Sn    0.00000   -0.00248    0.95454
  8 Sn   -0.00000    0.13687    0.50650
  9 O    -0.91722    0.01595   -0.03653
 10 O     0.91722    0.01595   -0.03653
 11 O    -0.00000    0.01846   -0.56623
 12 O    -0.00000    0.00403    0.01511
 13 Sn   -0.00000    0.00022   -0.00692
 14 Sn   -0.00000    0.00437    0.01729
 15 O     0.00563    0.00401   -0.00274
 16 O    -0.00563    0.00401   -0.00274
 17 O     0.00000   -0.00278    0.02728
 18 O     0.00000   -0.00845   -0.01658
 19 Sn   -0.00000    0.03736    0.09897
 20 Sn   -0.00000    0.08902   -0.37253
 21 O    -0.06225    0.06988    0.08653
 22 O     0.06225    0.06988    0.08653
 23 O    -0.00000    0.00335   -0.04801
 24 O    -0.00000    0.00004    1.29796
 25 Sn    0.00000   -0.00594   -2.18106
 26 Sn    0.00000   -0.00053    1.62159
 27 O    -2.41234   -0.02534   -0.79400
 28 O     2.41234   -0.02534   -0.79400
 29 O    -0.00000    0.00144   -0.22834
 30 O    -0.00000    0.00169    0.16453
 31 Sn   -0.00000    0.02288    0.98654
 32 Sn    0.00000   -0.02226    0.66795
 33 O    -0.95467    0.03091   -0.09201
 34 O     0.95467    0.03091   -0.09201
 35 O    -0.00000    0.00890   -0.56583
 36 O     0.00000   -0.00283   -0.00771
 37 Sn   -0.00000    0.00712   -0.01175
 38 Sn   -0.00000    0.01940   -0.00499
 39 O     0.01180   -0.00493    0.00266
 40 O    -0.01180   -0.00493    0.00266
 41 O     0.00000   -0.01347    0.03137
 42 O     0.00000   -0.01491   -0.00916
 43 Sn    0.00000   -0.00911    0.05111
 44 Sn    0.00000   -0.02039   -0.12969
 45 O    -0.09419   -0.04185    0.06985
 46 O     0.09419   -0.04185    0.06985
 47 O     0.00000   -0.00866   -0.02511
 48 O     0.00000   -0.00171    1.34198
 49 Sn   -0.00000    0.00458   -2.18271
 50 Sn    0.00000   -0.01339    1.64488
 51 O    -2.41214    0.02554   -0.79367
 52 O     2.41214    0.02554   -0.79367
 53 O    -0.00000    0.01441   -0.16105
 54 O    -0.00000    0.01242    0.13742
 55 Sn    0.00000   -0.02208    0.98971
 56 Sn    0.00000   -0.10481    0.46057
 57 O    -0.96214   -0.03319   -0.07932
 58 O     0.96214   -0.03319   -0.07932
 59 O    -0.00000    0.01089   -0.57931
 60 O     0.00000   -0.00124    0.00002
 61 Sn   -0.00000    0.01097   -0.00747
 62 Sn    0.00000   -0.01438   -0.00829
 63 O    -0.00124   -0.00131    0.00475
 64 O     0.00124   -0.00131    0.00475
 65 O    -0.00000    0.01278    0.03871
 66 O    -0.00000    0.01675   -0.01039
 67 Sn    0.00000   -0.00846    0.05904
 68 Sn    0.00000   -0.06283    0.02668
 69 O     0.03507    0.03805   -0.06272
 70 O    -0.03507    0.03805   -0.06272
 71 O     0.00000   -0.00201   -0.04460
 72 N    -0.00000    0.04485    0.21587
 73 N     0.00000   -0.12140   -0.13247
 74 O     0.00000   -0.09453   -0.00120
 75 O    -0.00000    0.04515    0.02631

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    2.479673   25.633137    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.124452   26.572128    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.786825   27.557679    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.001715   24.453501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:37:35  -3.29   +inf  -458.007305    4      1      
iter:   2  08:39:21  -3.96  -3.42  -457.994401    4      1      
iter:   3  08:41:07  -4.37  -3.25  -458.001245    4      1      
iter:   4  08:42:52  -4.71  -3.76  -457.998632    3      1      
iter:   5  08:44:37  -4.79  -3.94  -457.997100    3      1      
iter:   6  08:46:24  -5.04  -3.97  -457.998201    3      1      
iter:   7  08:48:10  -5.36  -4.29  -457.997954    3      1      
iter:   8  08:49:57  -5.50  -4.39  -457.997837    3      1      
iter:   9  08:51:44  -5.91  -4.47  -457.997847    3      1      
iter:  10  08:53:30  -6.32  -4.59  -457.997874    3      1      
iter:  11  08:55:17  -6.59  -4.77  -457.998103    3      1      
iter:  12  08:57:04  -7.27  -4.82  -457.997652    3      1      
iter:  13  08:58:50  -7.04  -4.77  -457.997856    3      1      
iter:  14  09:00:37  -7.51  -5.11  -457.997883    1      1      

Converged after 14 iterations.

Dipole moment: (-61.811753, -42.624834, -0.685064) |e|*Ang

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

Kinetic:       +816.271368
Potential:     -771.478966
External:        +0.000000
XC:            -522.397574
Entropy (-ST):   -0.556150
Local:          +19.885364
--------------------------
Free energy:   -458.275958
Extrapolated:  -457.997883

Fermi level: -7.08685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20526    0.17015
  0   322     -7.17776    0.15840
  0   323     -7.09401    0.11508
  0   324     -6.94218    0.04233

  1   321     -7.21779    0.34996
  1   322     -7.17947    0.31836
  1   323     -7.09379    0.22992
  1   324     -6.60637    0.00361



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34082
  1 Sn   -0.00000    0.00137   -2.22744
  2 Sn   -0.00000    0.01377    1.64572
  3 O    -2.39025   -0.00030   -0.77380
  4 O     2.39025   -0.00030   -0.77380
  5 O     0.00000   -0.01518   -0.16434
  6 O     0.00000   -0.01478    0.13813
  7 Sn    0.00000   -0.00248    0.95430
  8 Sn   -0.00000    0.13687    0.50634
  9 O    -0.91720    0.01596   -0.03650
 10 O     0.91720    0.01596   -0.03650
 11 O    -0.00000    0.01847   -0.56606
 12 O    -0.00000    0.00404    0.01525
 13 Sn   -0.00000    0.00007   -0.00702
 14 Sn   -0.00000    0.00431    0.01701
 15 O     0.00582    0.00403   -0.00276
 16 O    -0.00582    0.00403   -0.00276
 17 O     0.00000   -0.00242    0.02791
 18 O     0.00000   -0.00760   -0.01610
 19 Sn   -0.00000    0.03805    0.10251
 20 Sn   -0.00000    0.08469   -0.36882
 21 O    -0.06284    0.07041    0.08787
 22 O     0.06284    0.07041    0.08787
 23 O    -0.00000    0.00445   -0.04797
 24 O    -0.00000    0.00003    1.29770
 25 Sn    0.00000   -0.00594   -2.18073
 26 Sn    0.00000   -0.00053    1.62089
 27 O    -2.41245   -0.02534   -0.79379
 28 O     2.41245   -0.02534   -0.79379
 29 O    -0.00000    0.00143   -0.22797
 30 O    -0.00000    0.00169    0.16475
 31 Sn   -0.00000    0.02287    0.98634
 32 Sn    0.00000   -0.02225    0.66781
 33 O    -0.95464    0.03090   -0.09196
 34 O     0.95464    0.03090   -0.09196
 35 O    -0.00000    0.00889   -0.56563
 36 O     0.00000   -0.00285   -0.00758
 37 Sn   -0.00000    0.00730   -0.01233
 38 Sn   -0.00000    0.01941   -0.00556
 39 O     0.01200   -0.00493    0.00270
 40 O    -0.01200   -0.00493    0.00270
 41 O     0.00000   -0.01349    0.03129
 42 O     0.00000   -0.01518   -0.00905
 43 Sn    0.00000   -0.00987    0.05349
 44 Sn    0.00000   -0.01352   -0.05674
 45 O    -0.09957   -0.03524    0.07623
 46 O     0.09957   -0.03524    0.07623
 47 O     0.00000   -0.00960   -0.02396
 48 O     0.00000   -0.00170    1.34171
 49 Sn   -0.00000    0.00459   -2.18238
 50 Sn    0.00000   -0.01339    1.64419
 51 O    -2.41225    0.02554   -0.79345
 52 O     2.41225    0.02554   -0.79345
 53 O    -0.00000    0.01441   -0.16069
 54 O    -0.00000    0.01243    0.13765
 55 Sn    0.00000   -0.02205    0.98950
 56 Sn    0.00000   -0.10481    0.46047
 57 O    -0.96211   -0.03319   -0.07928
 58 O     0.96211   -0.03319   -0.07928
 59 O    -0.00000    0.01089   -0.57915
 60 O     0.00000   -0.00124    0.00010
 61 Sn   -0.00000    0.01095   -0.00798
 62 Sn    0.00000   -0.01433   -0.00862
 63 O    -0.00106   -0.00134    0.00470
 64 O     0.00106   -0.00134    0.00470
 65 O    -0.00000    0.01257    0.03893
 66 O    -0.00000    0.01625   -0.01052
 67 Sn    0.00000   -0.00811    0.06213
 68 Sn    0.00000   -0.06116    0.03105
 69 O     0.03308    0.03424   -0.06062
 70 O    -0.03308    0.03424   -0.06062
 71 O     0.00000   -0.00215   -0.04386
 72 N     0.00000   -0.12433   -0.04918
 73 N     0.00000   -0.12898    0.13334
 74 O    -0.00000    0.01962    0.04732
 75 O    -0.00000    0.02064   -0.04075

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    2.457078   25.635797    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.117265   26.563955    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.790693   27.541841    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.007789   24.456061    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:13:57  -2.65   +inf  -457.998805    4      1      
iter:   2  09:15:44  -3.39  -3.39  -458.026078    4      1      
iter:   3  09:17:31  -3.88  -3.19  -458.001401    4      1      
iter:   4  09:19:18  -3.79  -3.80  -457.998401    3      1      
iter:   5  09:21:05  -4.18  -3.88  -458.000736    3      1      
iter:   6  09:22:52  -4.79  -4.01  -457.999415    3      1      
iter:   7  09:24:39  -5.37  -4.21  -457.999493    2      1      
iter:   8  09:26:26  -5.34  -4.35  -457.999705    3      1      
iter:   9  09:28:13  -5.77  -4.57  -457.999530    2      1      
iter:  10  09:30:00  -6.05  -4.59  -457.999552    2      1      
iter:  11  09:31:47  -6.57  -4.70  -457.999623    2      1      
iter:  12  09:33:34  -6.56  -4.82  -457.999115    3      1      
iter:  13  09:35:20  -6.70  -4.67  -457.999475    2      1      
iter:  14  09:37:07  -7.31  -5.01  -457.999498    2      1      
iter:  15  09:38:54  -7.55  -5.14  -457.999547    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811790, -42.621600, -0.694092) |e|*Ang

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

Kinetic:       +816.119356
Potential:     -771.348700
External:        +0.000000
XC:            -522.375251
Entropy (-ST):   -0.556270
Local:          +19.883183
--------------------------
Free energy:   -458.277682
Extrapolated:  -457.999547

Fermi level: -7.09452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.21286    0.17012
  0   322     -7.18703    0.15913
  0   323     -7.10065    0.11452
  0   324     -6.94959    0.04225

  1   321     -7.22533    0.34987
  1   322     -7.18876    0.31982
  1   323     -7.10044    0.22880
  1   324     -6.61377    0.00360



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34120
  1 Sn   -0.00000    0.00137   -2.22749
  2 Sn   -0.00000    0.01376    1.64573
  3 O    -2.39026   -0.00030   -0.77381
  4 O     2.39026   -0.00030   -0.77381
  5 O     0.00000   -0.01518   -0.16440
  6 O     0.00000   -0.01477    0.13811
  7 Sn    0.00000   -0.00249    0.95422
  8 Sn   -0.00000    0.13684    0.50612
  9 O    -0.91720    0.01597   -0.03652
 10 O     0.91720    0.01597   -0.03652
 11 O    -0.00000    0.01849   -0.56605
 12 O    -0.00000    0.00407    0.01537
 13 Sn    0.00000   -0.00017   -0.00706
 14 Sn   -0.00000    0.00415    0.01678
 15 O     0.00581    0.00410   -0.00278
 16 O    -0.00581    0.00410   -0.00278
 17 O     0.00000   -0.00183    0.02813
 18 O     0.00000   -0.00683   -0.01617
 19 Sn   -0.00000    0.03719    0.10249
 20 Sn   -0.00000    0.08021   -0.36516
 21 O    -0.06209    0.07004    0.08569
 22 O     0.06209    0.07004    0.08569
 23 O    -0.00000    0.00507   -0.05000
 24 O    -0.00000    0.00004    1.29808
 25 Sn    0.00000   -0.00594   -2.18080
 26 Sn    0.00000   -0.00053    1.62090
 27 O    -2.41245   -0.02534   -0.79379
 28 O     2.41245   -0.02534   -0.79379
 29 O    -0.00000    0.00143   -0.22803
 30 O    -0.00000    0.00169    0.16474
 31 Sn   -0.00000    0.02287    0.98620
 32 Sn    0.00000   -0.02223    0.66760
 33 O    -0.95466    0.03091   -0.09197
 34 O     0.95466    0.03091   -0.09197
 35 O    -0.00000    0.00887   -0.56562
 36 O     0.00000   -0.00287   -0.00747
 37 Sn   -0.00000    0.00722   -0.01278
 38 Sn   -0.00000    0.01956   -0.00581
 39 O     0.01202   -0.00485    0.00281
 40 O    -0.01202   -0.00485    0.00281
 41 O     0.00000   -0.01355    0.03187
 42 O     0.00000   -0.01563   -0.00883
 43 Sn    0.00000   -0.00946    0.05285
 44 Sn    0.00000   -0.00927   -0.01984
 45 O    -0.10211   -0.03066    0.07803
 46 O     0.10211   -0.03066    0.07803
 47 O     0.00000   -0.00963   -0.02534
 48 O     0.00000   -0.00171    1.34209
 49 Sn   -0.00000    0.00459   -2.18244
 50 Sn    0.00000   -0.01339    1.64420
 51 O    -2.41226    0.02554   -0.79345
 52 O     2.41226    0.02554   -0.79345
 53 O    -0.00000    0.01440   -0.16076
 54 O    -0.00000    0.01242    0.13763
 55 Sn    0.00000   -0.02204    0.98938
 56 Sn    0.00000   -0.10480    0.46031
 57 O    -0.96211   -0.03321   -0.07930
 58 O     0.96211   -0.03321   -0.07930
 59 O    -0.00000    0.01088   -0.57914
 60 O     0.00000   -0.00126    0.00002
 61 Sn   -0.00000    0.01126   -0.00799
 62 Sn    0.00000   -0.01430   -0.00857
 63 O    -0.00107   -0.00147    0.00476
 64 O     0.00107   -0.00147    0.00476
 65 O    -0.00000    0.01229    0.03849
 66 O    -0.00000    0.01616   -0.01069
 67 Sn    0.00000   -0.00750    0.06223
 68 Sn    0.00000   -0.05977    0.03217
 69 O     0.03480    0.03399   -0.06383
 70 O    -0.03480    0.03399   -0.06383
 71 O     0.00000   -0.00259   -0.04553
 72 N     0.00000   -0.04467   -0.09446
 73 N     0.00000   -0.12962    0.14463
 74 O    -0.00000    0.01732    0.04521
 75 O     0.00000   -0.04302   -0.08341

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    2.451338   25.634783    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.111864   26.562974    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.793376   27.535633    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.007847   24.454024    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:48:33  -3.49   +inf  -458.004750    3      1      
iter:   2  09:50:19  -4.16  -3.75  -457.994048    4      1      
iter:   3  09:52:07  -4.58  -3.47  -458.000638    3      1      
iter:   4  09:53:54  -4.71  -4.22  -457.999727    2      1      
iter:   5  09:55:41  -4.94  -4.24  -458.000540    3      1      
iter:   6  09:57:27  -5.53  -4.44  -458.000298    2      1      
iter:   7  09:59:13  -6.08  -4.60  -458.000190    3      1      
iter:   8  10:01:01  -6.09  -4.78  -458.000195    3      1      
iter:   9  10:02:48  -6.60  -4.87  -458.000119    2      1      
iter:  10  10:04:35  -6.94  -5.00  -458.000225    2      1      
iter:  11  10:06:22  -7.40  -5.08  -458.000222    2      1      

Converged after 11 iterations.

Dipole moment: (-61.811658, -42.620750, -0.697136) |e|*Ang

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

Kinetic:       +816.151484
Potential:     -771.378283
External:        +0.000000
XC:            -522.377062
Entropy (-ST):   -0.556473
Local:          +19.881874
--------------------------
Free energy:   -458.278459
Extrapolated:  -458.000222

Fermi level: -7.09694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.21479    0.16993
  0   322     -7.19001    0.15938
  0   323     -7.10292    0.11444
  0   324     -6.95185    0.04219

  1   321     -7.22736    0.34958
  1   322     -7.19178    0.32036
  1   323     -7.10272    0.22865
  1   324     -6.61602    0.00359



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34159
  1 Sn   -0.00000    0.00137   -2.22673
  2 Sn   -0.00000    0.01377    1.64646
  3 O    -2.39033   -0.00030   -0.77401
  4 O     2.39033   -0.00030   -0.77401
  5 O     0.00000   -0.01518   -0.16509
  6 O     0.00000   -0.01478    0.13758
  7 Sn    0.00000   -0.00249    0.95456
  8 Sn   -0.00000    0.13684    0.50637
  9 O    -0.91727    0.01598   -0.03668
 10 O     0.91727    0.01598   -0.03668
 11 O    -0.00000    0.01848   -0.56635
 12 O    -0.00000    0.00406    0.01522
 13 Sn    0.00000   -0.00019   -0.00683
 14 Sn   -0.00000    0.00417    0.01711
 15 O     0.00565    0.00411   -0.00275
 16 O    -0.00565    0.00411   -0.00275
 17 O     0.00000   -0.00181    0.02798
 18 O     0.00000   -0.00702   -0.01586
 19 Sn   -0.00000    0.03713    0.10130
 20 Sn   -0.00000    0.07992   -0.36506
 21 O    -0.06150    0.07001    0.08475
 22 O     0.06150    0.07001    0.08475
 23 O    -0.00000    0.00539   -0.04944
 24 O    -0.00000    0.00003    1.29846
 25 Sn    0.00000   -0.00595   -2.18003
 26 Sn    0.00000   -0.00053    1.62162
 27 O    -2.41252   -0.02534   -0.79400
 28 O     2.41252   -0.02534   -0.79400
 29 O    -0.00000    0.00143   -0.22871
 30 O    -0.00000    0.00169    0.16421
 31 Sn   -0.00000    0.02287    0.98657
 32 Sn    0.00000   -0.02223    0.66779
 33 O    -0.95473    0.03090   -0.09212
 34 O     0.95473    0.03090   -0.09212
 35 O    -0.00000    0.00887   -0.56592
 36 O     0.00000   -0.00287   -0.00771
 37 Sn   -0.00000    0.00702   -0.01231
 38 Sn   -0.00000    0.01958   -0.00531
 39 O     0.01188   -0.00486    0.00287
 40 O    -0.01188   -0.00486    0.00287
 41 O     0.00000   -0.01362    0.03233
 42 O     0.00000   -0.01562   -0.00791
 43 Sn    0.00000   -0.00907    0.05181
 44 Sn    0.00000   -0.00996   -0.05720
 45 O    -0.10075   -0.03208    0.07690
 46 O     0.10075   -0.03208    0.07690
 47 O     0.00000   -0.00993   -0.02536
 48 O     0.00000   -0.00170    1.34248
 49 Sn   -0.00000    0.00459   -2.18167
 50 Sn    0.00000   -0.01339    1.64494
 51 O    -2.41233    0.02554   -0.79366
 52 O     2.41233    0.02554   -0.79366
 53 O    -0.00000    0.01441   -0.16144
 54 O    -0.00000    0.01243    0.13710
 55 Sn    0.00000   -0.02204    0.98975
 56 Sn    0.00000   -0.10481    0.46057
 57 O    -0.96218   -0.03321   -0.07946
 58 O     0.96218   -0.03321   -0.07946
 59 O    -0.00000    0.01090   -0.57945
 60 O     0.00000   -0.00125   -0.00016
 61 Sn   -0.00000    0.01149   -0.00755
 62 Sn    0.00000   -0.01435   -0.00821
 63 O    -0.00123   -0.00149    0.00480
 64 O     0.00123   -0.00149    0.00480
 65 O    -0.00000    0.01235    0.03841
 66 O    -0.00000    0.01633   -0.01037
 67 Sn    0.00000   -0.00781    0.06051
 68 Sn    0.00000   -0.06021    0.03130
 69 O     0.03716    0.03594   -0.06597
 70 O    -0.03716    0.03594   -0.06597
 71 O     0.00000   -0.00253   -0.04537
 72 N     0.00000   -0.07852   -0.04067
 73 N     0.00000   -0.04510    0.11050
 74 O     0.00000   -0.03540    0.06046
 75 O     0.00000   -0.04621   -0.04012

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    2.422978   25.632411    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.096400   26.553560    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.800686   27.510857    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.008809   24.450664    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:18:46  -2.37   +inf  -458.012045    4      1      
iter:   2  10:20:33  -3.14  -3.45  -458.005465    3      1      
iter:   3  10:22:20  -3.52  -3.56  -458.008010    3      1      
iter:   4  10:24:07  -3.49  -3.57  -457.997477    3      1      
iter:   5  10:25:54  -3.94  -3.64  -458.003299    3      1      
iter:   6  10:27:41  -4.59  -3.80  -458.001062    3      1      
iter:   7  10:29:27  -5.02  -4.08  -458.000708    3      1      
iter:   8  10:31:14  -4.98  -4.21  -458.000793    3      1      
iter:   9  10:33:01  -5.39  -4.28  -458.000816    2      1      
iter:  10  10:34:48  -5.91  -4.40  -458.000706    2      1      
iter:  11  10:36:35  -6.19  -4.46  -458.001382    3      1      
iter:  12  10:38:22  -6.57  -4.41  -458.000080    3      1      
iter:  13  10:40:06  -6.36  -4.40  -458.000728    3      1      
iter:  14  10:41:51  -6.91  -4.83  -458.000720    2      1      
iter:  15  10:43:38  -6.99  -4.93  -458.000793    2      1      
iter:  16  10:45:25  -7.47  -5.04  -458.000711    2      1      

Converged after 16 iterations.

Dipole moment: (-61.811421, -42.616215, -0.705460) |e|*Ang

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

Kinetic:       +815.944719
Potential:     -771.225516
External:        +0.000000
XC:            -522.323472
Entropy (-ST):   -0.557221
Local:          +19.882168
--------------------------
Free energy:   -458.279322
Extrapolated:  -458.000711

Fermi level: -7.10457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22192    0.16973
  0   322     -7.19980    0.16035
  0   323     -7.10966    0.11394
  0   324     -6.95880    0.04196

  1   321     -7.23445    0.34917
  1   322     -7.20168    0.32238
  1   323     -7.10947    0.22767
  1   324     -6.62300    0.00357



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34068
  1 Sn   -0.00000    0.00137   -2.22716
  2 Sn   -0.00000    0.01376    1.64575
  3 O    -2.39043   -0.00030   -0.77407
  4 O     2.39043   -0.00030   -0.77407
  5 O     0.00000   -0.01518   -0.16464
  6 O     0.00000   -0.01477    0.13787
  7 Sn    0.00000   -0.00250    0.95431
  8 Sn   -0.00000    0.13682    0.50653
  9 O    -0.91713    0.01599   -0.03667
 10 O     0.91713    0.01599   -0.03667
 11 O    -0.00000    0.01851   -0.56619
 12 O    -0.00000    0.00410    0.01503
 13 Sn    0.00000   -0.00041   -0.00603
 14 Sn   -0.00000    0.00405    0.01683
 15 O     0.00545    0.00419   -0.00292
 16 O    -0.00545    0.00419   -0.00292
 17 O     0.00000   -0.00153    0.02666
 18 O     0.00000   -0.00685   -0.01667
 19 Sn   -0.00000    0.03680    0.10126
 20 Sn   -0.00000    0.07840   -0.35659
 21 O    -0.06062    0.06983    0.08308
 22 O     0.06062    0.06983    0.08308
 23 O    -0.00000    0.00550   -0.05081
 24 O    -0.00000    0.00004    1.29755
 25 Sn    0.00000   -0.00594   -2.18047
 26 Sn    0.00000   -0.00053    1.62092
 27 O    -2.41263   -0.02534   -0.79405
 28 O     2.41263   -0.02534   -0.79405
 29 O    -0.00000    0.00143   -0.22827
 30 O    -0.00000    0.00168    0.16450
 31 Sn   -0.00000    0.02288    0.98627
 32 Sn    0.00000   -0.02221    0.66795
 33 O    -0.95461    0.03091   -0.09211
 34 O     0.95461    0.03091   -0.09211
 35 O    -0.00000    0.00885   -0.56578
 36 O     0.00000   -0.00290   -0.00775
 37 Sn   -0.00000    0.00676   -0.01179
 38 Sn   -0.00000    0.01969   -0.00562
 39 O     0.01173   -0.00482    0.00274
 40 O    -0.01173   -0.00482    0.00274
 41 O     0.00000   -0.01367    0.03193
 42 O     0.00000   -0.01591   -0.00876
 43 Sn    0.00000   -0.00879    0.05091
 44 Sn    0.00000   -0.00942   -0.09400
 45 O    -0.09854   -0.03452    0.07517
 46 O     0.09854   -0.03452    0.07517
 47 O     0.00000   -0.00992   -0.02608
 48 O     0.00000   -0.00171    1.34157
 49 Sn   -0.00000    0.00459   -2.18211
 50 Sn    0.00000   -0.01339    1.64422
 51 O    -2.41244    0.02554   -0.79372
 52 O     2.41244    0.02554   -0.79372
 53 O    -0.00000    0.01441   -0.16100
 54 O    -0.00000    0.01242    0.13738
 55 Sn    0.00000   -0.02205    0.98949
 56 Sn    0.00000   -0.10480    0.46079
 57 O    -0.96205   -0.03323   -0.07945
 58 O     0.96205   -0.03323   -0.07945
 59 O    -0.00000    0.01089   -0.57928
 60 O     0.00000   -0.00126   -0.00046
 61 Sn   -0.00000    0.01197   -0.00677
 62 Sn    0.00000   -0.01434   -0.00820
 63 O    -0.00138   -0.00158    0.00462
 64 O     0.00138   -0.00158    0.00462
 65 O    -0.00000    0.01229    0.03663
 66 O    -0.00000    0.01662   -0.01138
 67 Sn    0.00000   -0.00764    0.06063
 68 Sn    0.00000   -0.06099    0.03631
 69 O     0.04081    0.04028   -0.06955
 70 O    -0.04081    0.04028   -0.06955
 71 O     0.00000   -0.00257   -0.04579
 72 N    -0.00000    0.01816    0.14910
 73 N     0.00000   -0.07834   -0.02550
 74 O     0.00000   -0.08572   -0.01414
 75 O     0.00000   -0.05919    0.00260

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    2.424116   25.630483    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.094177   26.553662    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.800706   27.508798    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.006048   24.448430    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:56:14  -4.08   +inf  -458.022865    4      1      
iter:   2  10:58:01  -4.11  -3.29  -458.006402    5      1      
iter:   3  10:59:49  -4.32  -2.92  -458.002080    4      1      
iter:   4  11:01:35  -5.14  -3.89  -458.001129    3      1      
iter:   5  11:03:22  -5.38  -4.07  -458.000207    3      1      
iter:   6  11:05:09  -5.70  -4.34  -458.000434    3      1      
iter:   7  11:06:56  -6.02  -4.54  -458.000552    3      1      
iter:   8  11:08:43  -6.53  -4.74  -458.000648    3      1      
iter:   9  11:10:30  -6.72  -4.77  -458.000547    3      1      
iter:  10  11:12:17  -6.93  -4.95  -458.000600    2      1      
iter:  11  11:14:04  -7.17  -5.00  -458.000512    2      1      
iter:  12  11:15:51  -7.70  -5.20  -458.000586    2      1      

Converged after 12 iterations.

Dipole moment: (-61.811331, -42.616646, -0.704363) |e|*Ang

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

Kinetic:       +816.157134
Potential:     -771.398010
External:        +0.000000
XC:            -522.363879
Entropy (-ST):   -0.557179
Local:          +19.882759
--------------------------
Free energy:   -458.279175
Extrapolated:  -458.000586

Fermi level: -7.10300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.21986    0.16953
  0   322     -7.19810    0.16029
  0   323     -7.10814    0.11397
  0   324     -6.95764    0.04210

  1   321     -7.23246    0.34886
  1   322     -7.20001    0.32229
  1   323     -7.10795    0.22772
  1   324     -6.62186    0.00359



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34150
  1 Sn   -0.00000    0.00137   -2.22663
  2 Sn   -0.00000    0.01376    1.64674
  3 O    -2.39024   -0.00030   -0.77389
  4 O     2.39024   -0.00030   -0.77389
  5 O     0.00000   -0.01517   -0.16509
  6 O     0.00000   -0.01477    0.13746
  7 Sn    0.00000   -0.00250    0.95488
  8 Sn   -0.00000    0.13682    0.50684
  9 O    -0.91719    0.01599   -0.03670
 10 O     0.91719    0.01599   -0.03670
 11 O    -0.00000    0.01850   -0.56648
 12 O    -0.00000    0.00409    0.01473
 13 Sn    0.00000   -0.00035   -0.00546
 14 Sn   -0.00000    0.00411    0.01731
 15 O     0.00535    0.00418   -0.00291
 16 O    -0.00535    0.00418   -0.00291
 17 O     0.00000   -0.00166    0.02624
 18 O     0.00000   -0.00708   -0.01606
 19 Sn   -0.00000    0.03719    0.10134
 20 Sn   -0.00000    0.07842   -0.35861
 21 O    -0.06045    0.06995    0.08391
 22 O     0.06045    0.06995    0.08391
 23 O    -0.00000    0.00521   -0.04943
 24 O    -0.00000    0.00003    1.29836
 25 Sn    0.00000   -0.00594   -2.17994
 26 Sn    0.00000   -0.00053    1.62191
 27 O    -2.41244   -0.02533   -0.79388
 28 O     2.41244   -0.02533   -0.79388
 29 O    -0.00000    0.00143   -0.22870
 30 O    -0.00000    0.00168    0.16408
 31 Sn   -0.00000    0.02287    0.98687
 32 Sn    0.00000   -0.02222    0.66825
 33 O    -0.95466    0.03091   -0.09213
 34 O     0.95466    0.03091   -0.09213
 35 O    -0.00000    0.00886   -0.56605
 36 O     0.00000   -0.00290   -0.00806
 37 Sn   -0.00000    0.00670   -0.01121
 38 Sn   -0.00000    0.01967   -0.00506
 39 O     0.01162   -0.00484    0.00271
 40 O    -0.01162   -0.00484    0.00271
 41 O     0.00000   -0.01365    0.03169
 42 O     0.00000   -0.01580   -0.00809
 43 Sn    0.00000   -0.00959    0.04946
 44 Sn    0.00000   -0.00837   -0.12885
 45 O    -0.09521   -0.03840    0.07316
 46 O     0.09521   -0.03840    0.07316
 47 O     0.00000   -0.00979   -0.02451
 48 O     0.00000   -0.00169    1.34238
 49 Sn   -0.00000    0.00459   -2.18158
 50 Sn    0.00000   -0.01339    1.64522
 51 O    -2.41225    0.02554   -0.79354
 52 O     2.41225    0.02554   -0.79354
 53 O    -0.00000    0.01440   -0.16145
 54 O    -0.00000    0.01242    0.13698
 55 Sn    0.00000   -0.02203    0.99006
 56 Sn    0.00000   -0.10479    0.46108
 57 O    -0.96211   -0.03323   -0.07948
 58 O     0.96211   -0.03323   -0.07948
 59 O    -0.00000    0.01089   -0.57958
 60 O     0.00000   -0.00125   -0.00073
 61 Sn   -0.00000    0.01196   -0.00619
 62 Sn    0.00000   -0.01437   -0.00766
 63 O    -0.00149   -0.00157    0.00460
 64 O     0.00149   -0.00157    0.00460
 65 O    -0.00000    0.01239    0.03641
 66 O    -0.00000    0.01671   -0.01088
 67 Sn    0.00000   -0.00735    0.06025
 68 Sn    0.00000   -0.06191    0.03674
 69 O     0.04183    0.04238   -0.06865
 70 O    -0.04183    0.04238   -0.06865
 71 O     0.00000   -0.00246   -0.04414
 72 N     0.00000   -0.07616    0.15756
 73 N     0.00000   -0.02907   -0.02072
 74 O     0.00000   -0.06661    0.02730
 75 O     0.00000   -0.03327    0.03845

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    2.434833   25.625582    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.095692   26.554816    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.797084   27.511950    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.998645   24.445689    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:22:31  -3.37   +inf  -458.021474    3      1      
iter:   2  11:24:18  -3.80  -3.25  -458.004624    5      1      
iter:   3  11:26:05  -4.19  -2.92  -458.001027    4      1      
iter:   4  11:27:53  -4.81  -3.71  -457.998611    3      1      
iter:   5  11:29:40  -5.02  -3.94  -457.998195    3      1      
iter:   6  11:31:27  -5.14  -3.98  -457.998992    3      1      
iter:   7  11:33:14  -5.43  -4.33  -457.998889    3      1      
iter:   8  11:35:01  -5.80  -4.39  -457.999110    3      1      
iter:   9  11:36:48  -6.19  -4.48  -457.998751    2      1      
iter:  10  11:38:36  -6.52  -4.59  -457.998709    2      1      
iter:  11  11:40:23  -6.61  -4.63  -457.999048    3      1      
iter:  12  11:42:10  -6.78  -4.71  -457.998766    2      1      
iter:  13  11:43:58  -7.16  -4.93  -457.998851    2      1      
iter:  14  11:45:46  -7.66  -5.05  -457.998881    2      1      

Converged after 14 iterations.

Dipole moment: (-61.811220, -42.617937, -0.697766) |e|*Ang

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

Kinetic:       +816.531863
Potential:     -771.694960
External:        +0.000000
XC:            -522.440976
Entropy (-ST):   -0.557258
Local:          +19.883821
--------------------------
Free energy:   -458.277510
Extrapolated:  -457.998881

Fermi level: -7.09754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.21419    0.16945
  0   322     -7.19173    0.15988
  0   323     -7.10335    0.11434
  0   324     -6.95216    0.04209

  1   321     -7.22686    0.34875
  1   322     -7.19366    0.32150
  1   323     -7.10314    0.22845
  1   324     -6.61636    0.00359



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34133
  1 Sn   -0.00000    0.00137   -2.22655
  2 Sn   -0.00000    0.01377    1.64623
  3 O    -2.39065   -0.00030   -0.77453
  4 O     2.39065   -0.00030   -0.77453
  5 O     0.00000   -0.01517   -0.16549
  6 O     0.00000   -0.01478    0.13720
  7 Sn    0.00000   -0.00250    0.95492
  8 Sn   -0.00000    0.13684    0.50696
  9 O    -0.91723    0.01598   -0.03688
 10 O     0.91723    0.01598   -0.03688
 11 O    -0.00000    0.01849   -0.56668
 12 O    -0.00000    0.00409    0.01443
 13 Sn    0.00000   -0.00024   -0.00516
 14 Sn   -0.00000    0.00419    0.01758
 15 O     0.00527    0.00419   -0.00297
 16 O    -0.00527    0.00419   -0.00297
 17 O     0.00000   -0.00205    0.02557
 18 O     0.00000   -0.00778   -0.01604
 19 Sn   -0.00000    0.03756    0.10129
 20 Sn   -0.00000    0.08239   -0.35796
 21 O    -0.06062    0.07004    0.08524
 22 O     0.06062    0.07004    0.08524
 23 O    -0.00000    0.00442   -0.04763
 24 O    -0.00000    0.00003    1.29820
 25 Sn    0.00000   -0.00595   -2.17985
 26 Sn    0.00000   -0.00053    1.62139
 27 O    -2.41285   -0.02534   -0.79451
 28 O     2.41285   -0.02534   -0.79451
 29 O    -0.00000    0.00143   -0.22912
 30 O    -0.00000    0.00169    0.16383
 31 Sn   -0.00000    0.02288    0.98691
 32 Sn    0.00000   -0.02223    0.66838
 33 O    -0.95470    0.03091   -0.09233
 34 O     0.95470    0.03091   -0.09233
 35 O    -0.00000    0.00887   -0.56627
 36 O     0.00000   -0.00290   -0.00833
 37 Sn   -0.00000    0.00670   -0.01048
 38 Sn   -0.00000    0.01961   -0.00455
 39 O     0.01150   -0.00487    0.00259
 40 O    -0.01150   -0.00487    0.00259
 41 O     0.00000   -0.01360    0.03134
 42 O     0.00000   -0.01541   -0.00807
 43 Sn    0.00000   -0.00959    0.04947
 44 Sn    0.00000   -0.01256   -0.16691
 45 O    -0.09059   -0.04385    0.06862
 46 O     0.09059   -0.04385    0.06862
 47 O     0.00000   -0.00929   -0.02338
 48 O     0.00000   -0.00169    1.34221
 49 Sn   -0.00000    0.00459   -2.18149
 50 Sn    0.00000   -0.01339    1.64470
 51 O    -2.41265    0.02554   -0.79418
 52 O     2.41265    0.02554   -0.79418
 53 O    -0.00000    0.01440   -0.16185
 54 O    -0.00000    0.01243    0.13672
 55 Sn    0.00000   -0.02205    0.99011
 56 Sn    0.00000   -0.10480    0.46115
 57 O    -0.96215   -0.03322   -0.07967
 58 O     0.96215   -0.03322   -0.07967
 59 O    -0.00000    0.01090   -0.57977
 60 O     0.00000   -0.00125   -0.00089
 61 Sn   -0.00000    0.01182   -0.00576
 62 Sn    0.00000   -0.01440   -0.00729
 63 O    -0.00155   -0.00153    0.00451
 64 O     0.00155   -0.00153    0.00451
 65 O    -0.00000    0.01260    0.03627
 66 O    -0.00000    0.01693   -0.01069
 67 Sn    0.00000   -0.00796    0.05982
 68 Sn    0.00000   -0.06290    0.03603
 69 O     0.04017    0.04258   -0.06555
 70 O    -0.04017    0.04258   -0.06555
 71 O     0.00000   -0.00229   -0.04221
 72 N     0.00000   -0.13213    0.16469
 73 N     0.00000   -0.06621   -0.08160
 74 O     0.00000   -0.05511    0.14628
 75 O    -0.00000    0.01479    0.05957

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    2.414355   25.624423    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.085482   26.546001    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.800509   27.493233    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.999062   24.444662    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:58:04  -2.65   +inf  -458.010777    4      1      
iter:   2  11:59:52  -3.43  -3.45  -457.996540    3      1      
iter:   3  12:01:38  -3.92  -3.32  -458.004096    4      1      
iter:   4  12:03:24  -3.72  -3.73  -457.998728    3      1      
iter:   5  12:05:11  -4.27  -3.91  -458.000572    3      1      
iter:   6  12:06:58  -4.87  -4.04  -457.999686    3      1      
iter:   7  12:08:45  -5.24  -4.21  -457.999684    3      1      
iter:   8  12:10:33  -5.36  -4.33  -457.999981    3      1      
iter:   9  12:12:20  -5.81  -4.44  -457.999477    2      1      
iter:  10  12:14:07  -6.08  -4.47  -457.999858    3      1      
iter:  11  12:15:54  -6.35  -4.68  -457.999865    2      1      
iter:  12  12:17:41  -6.42  -4.74  -457.999551    3      1      
iter:  13  12:19:24  -7.06  -4.78  -457.999860    2      1      
iter:  14  12:21:11  -7.21  -4.89  -457.999732    2      1      
iter:  15  12:22:58  -7.54  -5.19  -457.999730    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811051, -42.614846, -0.704577) |e|*Ang

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

Kinetic:       +816.594113
Potential:     -771.746947
External:        +0.000000
XC:            -522.451442
Entropy (-ST):   -0.557732
Local:          +19.883412
--------------------------
Free energy:   -458.278596
Extrapolated:  -457.999730

Fermi level: -7.10368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22008    0.16935
  0   322     -7.19937    0.16055
  0   323     -7.10880    0.11395
  0   324     -6.95795    0.04197

  1   321     -7.23273    0.34855
  1   322     -7.20136    0.32287
  1   323     -7.10859    0.22768
  1   324     -6.62220    0.00357



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34048
  1 Sn   -0.00000    0.00137   -2.22696
  2 Sn   -0.00000    0.01376    1.64590
  3 O    -2.39027   -0.00030   -0.77409
  4 O     2.39027   -0.00030   -0.77409
  5 O     0.00000   -0.01517   -0.16494
  6 O     0.00000   -0.01477    0.13753
  7 Sn    0.00000   -0.00250    0.95476
  8 Sn   -0.00000    0.13683    0.50730
  9 O    -0.91708    0.01598   -0.03689
 10 O     0.91708    0.01598   -0.03689
 11 O    -0.00000    0.01850   -0.56664
 12 O    -0.00000    0.00412    0.01418
 13 Sn    0.00000   -0.00044   -0.00453
 14 Sn   -0.00000    0.00407    0.01724
 15 O     0.00520    0.00424   -0.00319
 16 O    -0.00520    0.00424   -0.00319
 17 O     0.00000   -0.00184    0.02457
 18 O     0.00000   -0.00757   -0.01654
 19 Sn   -0.00000    0.03676    0.10043
 20 Sn   -0.00000    0.08207   -0.35001
 21 O    -0.05956    0.06942    0.08316
 22 O     0.05956    0.06942    0.08316
 23 O    -0.00000    0.00489   -0.04896
 24 O    -0.00000    0.00003    1.29735
 25 Sn    0.00000   -0.00595   -2.18028
 26 Sn    0.00000   -0.00053    1.62108
 27 O    -2.41247   -0.02534   -0.79407
 28 O     2.41247   -0.02534   -0.79407
 29 O    -0.00000    0.00143   -0.22857
 30 O    -0.00000    0.00169    0.16416
 31 Sn   -0.00000    0.02288    0.98674
 32 Sn    0.00000   -0.02223    0.66870
 33 O    -0.95456    0.03091   -0.09232
 34 O     0.95456    0.03091   -0.09232
 35 O    -0.00000    0.00885   -0.56624
 36 O     0.00000   -0.00292   -0.00851
 37 Sn   -0.00000    0.00657   -0.01014
 38 Sn   -0.00000    0.01967   -0.00490
 39 O     0.01146   -0.00485    0.00241
 40 O    -0.01146   -0.00485    0.00241
 41 O     0.00000   -0.01369    0.03060
 42 O     0.00000   -0.01558   -0.00864
 43 Sn    0.00000   -0.00917    0.05026
 44 Sn    0.00000   -0.01300   -0.17675
 45 O    -0.09039   -0.04330    0.06929
 46 O     0.09039   -0.04330    0.06929
 47 O     0.00000   -0.00957   -0.02391
 48 O     0.00000   -0.00172    1.34137
 49 Sn   -0.00000    0.00459   -2.18192
 50 Sn    0.00000   -0.01339    1.64438
 51 O    -2.41227    0.02554   -0.79373
 52 O     2.41227    0.02554   -0.79373
 53 O    -0.00000    0.01440   -0.16130
 54 O    -0.00000    0.01242    0.13705
 55 Sn    0.00000   -0.02205    0.98993
 56 Sn    0.00000   -0.10480    0.46156
 57 O    -0.96200   -0.03323   -0.07966
 58 O     0.96200   -0.03323   -0.07966
 59 O    -0.00000    0.01089   -0.57974
 60 O     0.00000   -0.00126   -0.00125
 61 Sn   -0.00000    0.01214   -0.00535
 62 Sn    0.00000   -0.01433   -0.00733
 63 O    -0.00162   -0.00161    0.00425
 64 O     0.00162   -0.00161    0.00425
 65 O    -0.00000    0.01258    0.03512
 66 O    -0.00000    0.01702   -0.01119
 67 Sn    0.00000   -0.00741    0.05919
 68 Sn    0.00000   -0.06236    0.03720
 69 O     0.04280    0.04443   -0.06832
 70 O    -0.04280    0.04443   -0.06832
 71 O     0.00000   -0.00238   -0.04369
 72 N     0.00000   -0.09289    0.05818
 73 N    -0.00000    0.02669   -0.11440
 74 O     0.00000   -0.02304    0.12690
 75 O    -0.00000    0.00608    0.07893

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    2.404741   25.624267    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.084035   26.539763    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.799837   27.487313    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.000697   24.447433    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:28:26  -3.35   +inf  -457.995584    4      1      
iter:   2  12:30:13  -3.98  -3.44  -458.029249    4      1      
iter:   3  12:32:00  -4.40  -3.18  -458.001217    4      1      
iter:   4  12:33:47  -4.60  -4.07  -458.001218    3      1      
iter:   5  12:35:34  -4.82  -4.29  -458.000695    3      1      
iter:   6  12:37:21  -5.60  -4.45  -458.001229    2      1      
iter:   7  12:39:08  -5.87  -4.38  -458.000630    3      1      
iter:   8  12:40:55  -6.08  -4.59  -458.000939    2      1      
iter:   9  12:42:43  -6.22  -4.72  -458.000821    2      1      
iter:  10  12:44:30  -6.50  -4.82  -458.000806    2      1      
iter:  11  12:46:17  -6.83  -4.96  -458.000699    2      1      
iter:  12  12:48:04  -7.07  -4.95  -458.000797    2      1      
iter:  13  12:49:52  -7.57  -5.32  -458.000797    2      1      

Converged after 13 iterations.

Dipole moment: (-61.811126, -42.613343, -0.709275) |e|*Ang

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

Kinetic:       +816.375496
Potential:     -771.569947
External:        +0.000000
XC:            -522.411839
Entropy (-ST):   -0.557649
Local:          +19.884318
--------------------------
Free energy:   -458.279622
Extrapolated:  -458.000797

Fermi level: -7.10724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22358    0.16932
  0   322     -7.20333    0.16074
  0   323     -7.11199    0.11375
  0   324     -6.96173    0.04205

  1   321     -7.23620    0.34848
  1   322     -7.20530    0.32322
  1   323     -7.11179    0.22728
  1   324     -6.62600    0.00358



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34149
  1 Sn   -0.00000    0.00137   -2.22693
  2 Sn   -0.00000    0.01376    1.64627
  3 O    -2.39011   -0.00029   -0.77373
  4 O     2.39011   -0.00029   -0.77373
  5 O     0.00000   -0.01518   -0.16492
  6 O     0.00000   -0.01477    0.13752
  7 Sn    0.00000   -0.00251    0.95509
  8 Sn   -0.00000    0.13681    0.50733
  9 O    -0.91715    0.01600   -0.03679
 10 O     0.91715    0.01600   -0.03679
 11 O    -0.00000    0.01852   -0.56670
 12 O    -0.00000    0.00411    0.01431
 13 Sn    0.00000   -0.00055   -0.00468
 14 Sn   -0.00000    0.00398    0.01723
 15 O     0.00525    0.00429   -0.00311
 16 O    -0.00525    0.00429   -0.00311
 17 O     0.00000   -0.00168    0.02488
 18 O     0.00000   -0.00723   -0.01667
 19 Sn   -0.00000    0.03636    0.10018
 20 Sn   -0.00000    0.08043   -0.34802
 21 O    -0.05920    0.06924    0.08199
 22 O     0.05920    0.06924    0.08199
 23 O    -0.00000    0.00567   -0.04956
 24 O    -0.00000    0.00003    1.29836
 25 Sn    0.00000   -0.00594   -2.18024
 26 Sn    0.00000   -0.00053    1.62144
 27 O    -2.41231   -0.02534   -0.79372
 28 O     2.41231   -0.02534   -0.79372
 29 O    -0.00000    0.00143   -0.22856
 30 O    -0.00000    0.00168    0.16415
 31 Sn   -0.00000    0.02288    0.98704
 32 Sn    0.00000   -0.02221    0.66876
 33 O    -0.95464    0.03091   -0.09223
 34 O     0.95464    0.03091   -0.09223
 35 O    -0.00000    0.00884   -0.56630
 36 O     0.00000   -0.00293   -0.00840
 37 Sn   -0.00000    0.00677   -0.01068
 38 Sn   -0.00000    0.01976   -0.00488
 39 O     0.01148   -0.00485    0.00250
 40 O    -0.01148   -0.00485    0.00250
 41 O     0.00000   -0.01374    0.03038
 42 O     0.00000   -0.01578   -0.00882
 43 Sn    0.00000   -0.00893    0.05075
 44 Sn    0.00000   -0.01009   -0.12935
 45 O    -0.09274   -0.04003    0.07125
 46 O     0.09274   -0.04003    0.07125
 47 O     0.00000   -0.00997   -0.02417
 48 O     0.00000   -0.00172    1.34237
 49 Sn   -0.00000    0.00459   -2.18188
 50 Sn    0.00000   -0.01339    1.64475
 51 O    -2.41212    0.02554   -0.79338
 52 O     2.41212    0.02554   -0.79338
 53 O    -0.00000    0.01441   -0.16127
 54 O    -0.00000    0.01242    0.13703
 55 Sn    0.00000   -0.02204    0.99025
 56 Sn    0.00000   -0.10480    0.46160
 57 O    -0.96207   -0.03324   -0.07958
 58 O     0.96207   -0.03324   -0.07958
 59 O    -0.00000    0.01089   -0.57982
 60 O     0.00000   -0.00125   -0.00124
 61 Sn   -0.00000    0.01205   -0.00557
 62 Sn    0.00000   -0.01433   -0.00713
 63 O    -0.00160   -0.00165    0.00434
 64 O     0.00160   -0.00165    0.00434
 65 O    -0.00000    0.01256    0.03530
 66 O    -0.00000    0.01697   -0.01120
 67 Sn    0.00000   -0.00714    0.05905
 68 Sn    0.00000   -0.06131    0.03646
 69 O     0.04194    0.04237   -0.06834
 70 O    -0.04194    0.04237   -0.06834
 71 O     0.00000   -0.00271   -0.04454
 72 N     0.00000   -0.03788    0.04798
 73 N     0.00000   -0.00603   -0.04962
 74 O     0.00000   -0.06004    0.06138
 75 O     0.00000   -0.00687    0.03130

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    2.366474   25.621350    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.071934   26.517463    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.800506   27.457530    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    5.003137   24.452222    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:04:16  -2.14   +inf  -458.014353    5      1      
iter:   2  13:06:03  -2.91  -3.10  -458.076579    4      1      
iter:   3  13:07:50  -3.41  -2.90  -458.014500    4      1      
iter:   4  13:09:37  -3.55  -3.41  -458.003035    3      1      
iter:   5  13:11:25  -3.58  -3.31  -458.003756    4      1      
iter:   6  13:13:11  -4.34  -3.92  -458.002933    2      1      
iter:   7  13:14:58  -4.67  -3.99  -458.003048    3      1      
iter:   8  13:16:45  -4.70  -4.13  -458.003413    3      1      
iter:   9  13:18:32  -5.14  -4.31  -458.002926    2      1      
iter:  10  13:20:20  -5.63  -4.36  -458.003701    3      1      
iter:  11  13:22:07  -5.78  -4.35  -458.002882    2      1      
iter:  12  13:23:54  -6.25  -4.55  -458.003007    2      1      
iter:  13  13:25:41  -6.22  -4.65  -458.002951    2      1      
iter:  14  13:27:28  -6.88  -4.87  -458.003042    2      1      
iter:  15  13:29:15  -6.98  -4.97  -458.003060    2      1      
iter:  16  13:31:02  -7.24  -5.11  -458.003032    2      1      
iter:  17  13:32:50  -7.49  -5.18  -458.003083    2      1      

Converged after 17 iterations.

Dipole moment: (-61.811229, -42.607352, -0.723410) |e|*Ang

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

Kinetic:       +815.861019
Potential:     -771.164067
External:        +0.000000
XC:            -522.309153
Entropy (-ST):   -0.557752
Local:          +19.887994
--------------------------
Free energy:   -458.281959
Extrapolated:  -458.003083

Fermi level: -7.11918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23534    0.16925
  0   322     -7.21717    0.16158
  0   323     -7.12270    0.11307
  0   324     -6.97319    0.04188

  1   321     -7.24794    0.34833
  1   322     -7.21915    0.32489
  1   323     -7.12251    0.22592
  1   324     -6.63740    0.00356



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34149
  1 Sn   -0.00000    0.00136   -2.22672
  2 Sn   -0.00000    0.01376    1.64606
  3 O    -2.39056   -0.00029   -0.77423
  4 O     2.39056   -0.00029   -0.77423
  5 O     0.00000   -0.01517   -0.16525
  6 O     0.00000   -0.01476    0.13736
  7 Sn    0.00000   -0.00252    0.95488
  8 Sn   -0.00000    0.13679    0.50702
  9 O    -0.91715    0.01602   -0.03690
 10 O     0.91715    0.01602   -0.03690
 11 O    -0.00000    0.01855   -0.56665
 12 O    -0.00000    0.00416    0.01446
 13 Sn    0.00000   -0.00099   -0.00467
 14 Sn   -0.00000    0.00385    0.01693
 15 O     0.00519    0.00446   -0.00319
 16 O    -0.00519    0.00446   -0.00319
 17 O     0.00000   -0.00079    0.02514
 18 O     0.00000   -0.00597   -0.01627
 19 Sn   -0.00000    0.03631    0.10302
 20 Sn   -0.00000    0.07247   -0.33842
 21 O    -0.05901    0.06945    0.08112
 22 O     0.05901    0.06945    0.08112
 23 O    -0.00000    0.00655   -0.05025
 24 O    -0.00000    0.00004    1.29836
 25 Sn    0.00000   -0.00594   -2.18003
 26 Sn    0.00000   -0.00053    1.62123
 27 O    -2.41276   -0.02534   -0.79421
 28 O     2.41276   -0.02534   -0.79421
 29 O    -0.00000    0.00142   -0.22888
 30 O    -0.00000    0.00168    0.16397
 31 Sn   -0.00000    0.02286    0.98683
 32 Sn    0.00000   -0.02218    0.66847
 33 O    -0.95466    0.03091   -0.09231
 34 O     0.95466    0.03091   -0.09231
 35 O    -0.00000    0.00881   -0.56621
 36 O     0.00000   -0.00298   -0.00823
 37 Sn   -0.00000    0.00682   -0.01113
 38 Sn   -0.00000    0.01997   -0.00519
 39 O     0.01147   -0.00482    0.00267
 40 O    -0.01147   -0.00482    0.00267
 41 O     0.00000   -0.01394    0.03090
 42 O     0.00000   -0.01627   -0.00826
 43 Sn    0.00000   -0.00938    0.04996
 44 Sn   -0.00000    0.00159   -0.06882
 45 O    -0.09478   -0.03527    0.07319
 46 O     0.09478   -0.03527    0.07319
 47 O     0.00000   -0.01040   -0.02357
 48 O     0.00000   -0.00171    1.34238
 49 Sn   -0.00000    0.00460   -2.18166
 50 Sn    0.00000   -0.01339    1.64454
 51 O    -2.41256    0.02554   -0.79387
 52 O     2.41256    0.02554   -0.79387
 53 O    -0.00000    0.01440   -0.16161
 54 O    -0.00000    0.01242    0.13686
 55 Sn    0.00000   -0.02201    0.99009
 56 Sn    0.00000   -0.10481    0.46140
 57 O    -0.96207   -0.03326   -0.07967
 58 O     0.96207   -0.03326   -0.07967
 59 O    -0.00000    0.01088   -0.57977
 60 O     0.00000   -0.00125   -0.00131
 61 Sn   -0.00000    0.01243   -0.00552
 62 Sn    0.00000   -0.01441   -0.00687
 63 O    -0.00162   -0.00183    0.00439
 64 O     0.00162   -0.00183    0.00439
 65 O    -0.00000    0.01217    0.03466
 66 O    -0.00000    0.01654   -0.01139
 67 Sn    0.00000   -0.00643    0.06014
 68 Sn    0.00000   -0.05851    0.04184
 69 O     0.04121    0.03949   -0.06793
 70 O    -0.04121    0.03949   -0.06793
 71 O     0.00000   -0.00299   -0.04409
 72 N    -0.00000    0.03901    0.07402
 73 N     0.00000   -0.03470    0.07842
 74 O     0.00000   -0.15953   -0.13398
 75 O     0.00000   -0.02298   -0.03499

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    2.375083   25.620231    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.074269   26.520993    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.799888   27.462794    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.999733   24.449951    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:38  -3.50   +inf  -458.013861    4      1      
iter:   2  13:42:25  -4.09  -3.46  -457.996440    4      1      
iter:   3  13:44:13  -4.51  -3.14  -458.003263    4      1      
iter:   4  13:46:01  -4.92  -4.03  -458.001836    3      1      
iter:   5  13:47:48  -4.95  -3.99  -458.002376    2      1      
iter:   6  13:49:34  -5.26  -4.25  -458.002819    3      1      
iter:   7  13:51:17  -5.86  -4.54  -458.002700    2      1      
iter:   8  13:53:04  -6.15  -4.68  -458.002701    3      1      
iter:   9  13:54:51  -6.54  -4.82  -458.002574    2      1      
iter:  10  13:56:38  -6.87  -4.83  -458.002696    2      1      
iter:  11  13:58:21  -7.09  -4.92  -458.002853    2      1      
iter:  12  14:00:07  -7.39  -4.95  -458.002737    2      1      
iter:  13  14:01:55  -7.76  -5.09  -458.002792    2      1      

Converged after 13 iterations.

Dipole moment: (-61.811148, -42.608724, -0.719724) |e|*Ang

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

Kinetic:       +816.059644
Potential:     -771.324357
External:        +0.000000
XC:            -522.346217
Entropy (-ST):   -0.557708
Local:          +19.886992
--------------------------
Free energy:   -458.281646
Extrapolated:  -458.002792

Fermi level: -7.11588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23190    0.16919
  0   322     -7.21321    0.16128
  0   323     -7.11980    0.11329
  0   324     -6.97008    0.04195

  1   321     -7.24454    0.34825
  1   322     -7.21520    0.32432
  1   323     -7.11960    0.22635
  1   324     -6.63430    0.00357



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34166
  1 Sn   -0.00000    0.00136   -2.22642
  2 Sn   -0.00000    0.01376    1.64639
  3 O    -2.39051   -0.00029   -0.77436
  4 O     2.39051   -0.00029   -0.77436
  5 O     0.00000   -0.01517   -0.16558
  6 O     0.00000   -0.01477    0.13716
  7 Sn    0.00000   -0.00252    0.95500
  8 Sn   -0.00000    0.13680    0.50712
  9 O    -0.91717    0.01601   -0.03692
 10 O     0.91717    0.01601   -0.03692
 11 O    -0.00000    0.01854   -0.56672
 12 O    -0.00000    0.00416    0.01432
 13 Sn    0.00000   -0.00088   -0.00437
 14 Sn   -0.00000    0.00388    0.01710
 15 O     0.00515    0.00442   -0.00316
 16 O    -0.00515    0.00442   -0.00316
 17 O     0.00000   -0.00108    0.02473
 18 O     0.00000   -0.00654   -0.01617
 19 Sn   -0.00000    0.03664    0.10223
 20 Sn   -0.00000    0.07461   -0.34167
 21 O    -0.05897    0.06960    0.08165
 22 O     0.05897    0.06960    0.08165
 23 O    -0.00000    0.00654   -0.04949
 24 O    -0.00000    0.00003    1.29853
 25 Sn    0.00000   -0.00595   -2.17973
 26 Sn    0.00000   -0.00053    1.62155
 27 O    -2.41270   -0.02534   -0.79434
 28 O     2.41270   -0.02534   -0.79434
 29 O    -0.00000    0.00142   -0.22920
 30 O    -0.00000    0.00168    0.16378
 31 Sn   -0.00000    0.02287    0.98695
 32 Sn    0.00000   -0.02219    0.66853
 33 O    -0.95467    0.03091   -0.09234
 34 O     0.95467    0.03091   -0.09234
 35 O    -0.00000    0.00882   -0.56630
 36 O     0.00000   -0.00298   -0.00845
 37 Sn   -0.00000    0.00664   -0.01053
 38 Sn   -0.00000    0.01992   -0.00489
 39 O     0.01141   -0.00484    0.00259
 40 O    -0.01141   -0.00484    0.00259
 41 O     0.00000   -0.01391    0.03096
 42 O     0.00000   -0.01604   -0.00792
 43 Sn    0.00000   -0.00913    0.04964
 44 Sn    0.00000   -0.00023   -0.10648
 45 O    -0.09278   -0.03815    0.07145
 46 O     0.09278   -0.03815    0.07145
 47 O     0.00000   -0.01043   -0.02358
 48 O     0.00000   -0.00170    1.34254
 49 Sn   -0.00000    0.00460   -2.18137
 50 Sn    0.00000   -0.01339    1.64487
 51 O    -2.41251    0.02554   -0.79400
 52 O     2.41251    0.02554   -0.79400
 53 O    -0.00000    0.01440   -0.16194
 54 O    -0.00000    0.01243    0.13667
 55 Sn    0.00000   -0.02202    0.99019
 56 Sn    0.00000   -0.10481    0.46147
 57 O    -0.96209   -0.03325   -0.07970
 58 O     0.96209   -0.03325   -0.07970
 59 O    -0.00000    0.01089   -0.57985
 60 O     0.00000   -0.00125   -0.00136
 61 Sn   -0.00000    0.01249   -0.00510
 62 Sn    0.00000   -0.01438   -0.00669
 63 O    -0.00167   -0.00179    0.00435
 64 O     0.00167   -0.00179    0.00435
 65 O    -0.00000    0.01232    0.03465
 66 O    -0.00000    0.01676   -0.01124
 67 Sn    0.00000   -0.00718    0.05949
 68 Sn    0.00000   -0.06000    0.04102
 69 O     0.04076    0.03994   -0.06679
 70 O    -0.04076    0.03994   -0.06679
 71 O     0.00000   -0.00304   -0.04350
 72 N     0.00000   -0.04698    0.09557
 73 N     0.00000   -0.01285    0.05623
 74 O     0.00000   -0.13958   -0.09408
 75 O    -0.00000    0.00830    0.00010

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         
          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    2.352307   25.617243    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.065788   26.507221    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.800168   27.441703    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.998360   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  14:12:35  -2.52   +inf  -458.012522    4      1      
iter:   2  14:14:22  -3.34  -3.42  -458.015829    4      1      
iter:   3  14:16:08  -3.81  -3.45  -458.002624    3      1      
iter:   4  14:17:55  -3.57  -3.45  -458.003643    4      1      
iter:   5  14:19:42  -4.27  -4.02  -458.002732    2      1      
iter:   6  14:21:29  -4.84  -4.10  -458.003475    3      1      
iter:   7  14:23:15  -5.09  -4.16  -458.002689    2      1      
iter:   8  14:25:02  -5.26  -4.28  -458.003035    3      1      
iter:   9  14:26:49  -5.42  -4.40  -458.003151    3      1      
iter:  10  14:28:36  -6.18  -4.58  -458.003004    2      1      
iter:  11  14:30:23  -6.34  -4.66  -458.003239    2      1      
iter:  12  14:32:10  -6.21  -4.65  -458.003014    3      1      
iter:  13  14:33:57  -6.88  -4.95  -458.002953    2      1      
iter:  14  14:35:44  -7.35  -5.00  -458.003109    2      1      
iter:  15  14:37:31  -7.46  -4.98  -458.002974    2      1      

Converged after 15 iterations.

Dipole moment: (-61.811064, -42.604613, -0.724241) |e|*Ang

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

Kinetic:       +816.031468
Potential:     -771.301904
External:        +0.000000
XC:            -522.341479
Entropy (-ST):   -0.558156
Local:          +19.888019
--------------------------
Free energy:   -458.282052
Extrapolated:  -458.002974

Fermi level: -7.12003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23570    0.16905
  0   322     -7.21860    0.16183
  0   323     -7.12349    0.11303
  0   324     -6.97383    0.04181

  1   321     -7.24837    0.34801
  1   322     -7.22061    0.32542
  1   323     -7.12329    0.22584
  1   324     -6.63809    0.00356



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34085
  1 Sn   -0.00000    0.00136   -2.22674
  2 Sn   -0.00000    0.01376    1.64582
  3 O    -2.39034   -0.00029   -0.77432
  4 O     2.39034   -0.00029   -0.77432
  5 O     0.00000   -0.01517   -0.16538
  6 O     0.00000   -0.01476    0.13719
  7 Sn    0.00000   -0.00252    0.95503
  8 Sn   -0.00000    0.13679    0.50747
  9 O    -0.91710    0.01602   -0.03702
 10 O     0.91710    0.01602   -0.03702
 11 O    -0.00000    0.01856   -0.56684
 12 O    -0.00000    0.00418    0.01402
 13 Sn    0.00000   -0.00109   -0.00377
 14 Sn   -0.00000    0.00375    0.01696
 15 O     0.00505    0.00450   -0.00328
 16 O    -0.00505    0.00450   -0.00328
 17 O     0.00000   -0.00083    0.02408
 18 O     0.00000   -0.00628   -0.01592
 19 Sn   -0.00000    0.03596    0.10121
 20 Sn   -0.00000    0.07420   -0.33369
 21 O    -0.05776    0.06880    0.07977
 22 O     0.05776    0.06880    0.07977
 23 O    -0.00000    0.00714   -0.05057
 24 O    -0.00000    0.00003    1.29772
 25 Sn    0.00000   -0.00595   -2.18005
 26 Sn    0.00000   -0.00053    1.62099
 27 O    -2.41254   -0.02534   -0.79430
 28 O     2.41254   -0.02534   -0.79430
 29 O    -0.00000    0.00142   -0.22902
 30 O    -0.00000    0.00168    0.16381
 31 Sn   -0.00000    0.02287    0.98697
 32 Sn    0.00000   -0.02219    0.66891
 33 O    -0.95461    0.03092   -0.09242
 34 O     0.95461    0.03092   -0.09242
 35 O    -0.00000    0.00881   -0.56643
 36 O     0.00000   -0.00299   -0.00865
 37 Sn   -0.00000    0.00664   -0.01029
 38 Sn   -0.00000    0.01996   -0.00499
 39 O     0.01132   -0.00482    0.00254
 40 O    -0.01132   -0.00482    0.00254
 41 O     0.00000   -0.01403    0.03030
 42 O     0.00000   -0.01617   -0.00794
 43 Sn    0.00000   -0.00899    0.05008
 44 Sn   -0.00000    0.00175   -0.08865
 45 O    -0.09216   -0.03703    0.07183
 46 O     0.09216   -0.03703    0.07183
 47 O     0.00000   -0.01056   -0.02356
 48 O     0.00000   -0.00172    1.34173
 49 Sn   -0.00000    0.00460   -2.18169
 50 Sn    0.00000   -0.01339    1.64430
 51 O    -2.41235    0.02554   -0.79397
 52 O     2.41235    0.02554   -0.79397
 53 O    -0.00000    0.01440   -0.16175
 54 O    -0.00000    0.01242    0.13670
 55 Sn    0.00000   -0.02202    0.99020
 56 Sn    0.00000   -0.10480    0.46190
 57 O    -0.96203   -0.03326   -0.07979
 58 O     0.96203   -0.03326   -0.07979
 59 O    -0.00000    0.01088   -0.57999
 60 O     0.00000   -0.00126   -0.00174
 61 Sn   -0.00000    0.01269   -0.00487
 62 Sn    0.00000   -0.01429   -0.00639
 63 O    -0.00176   -0.00187    0.00418
 64 O     0.00176   -0.00187    0.00418
 65 O    -0.00000    0.01230    0.03390
 66 O    -0.00000    0.01679   -0.01107
 67 Sn    0.00000   -0.00659    0.05914
 68 Sn    0.00000   -0.05897    0.04126
 69 O     0.04115    0.03943   -0.06667
 70 O    -0.04115    0.03943   -0.06667
 71 O     0.00000   -0.00339   -0.04426
 72 N    -0.00000    0.07427    0.01487
 73 N     0.00000   -0.09909    0.05703
 74 O     0.00000   -0.10710   -0.03995
 75 O    -0.00000    0.00863   -0.02189

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    2.314411   25.611693    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.050890   26.484364    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.800812   27.406236    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.995738   24.451545    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:23  -2.07   +inf  -458.046433    4      1      
iter:   2  14:44:11  -2.89  -3.16  -458.016051    4      1      
iter:   3  14:45:58  -3.40  -3.07  -458.025849    4      1      
iter:   4  14:47:45  -3.10  -3.35  -458.005551    4      1      
iter:   5  14:49:32  -3.74  -3.75  -458.003906    3      1      
iter:   6  14:51:19  -4.35  -3.81  -458.004900    3      1      
iter:   7  14:53:06  -4.70  -3.96  -458.004176    3      1      
iter:   8  14:54:54  -4.77  -4.07  -458.005178    3      1      
iter:   9  14:56:41  -5.23  -4.12  -458.004059    2      1      
iter:  10  14:58:26  -5.35  -4.15  -458.004800    3      1      
iter:  11  15:00:14  -5.95  -4.39  -458.004703    2      1      
iter:  12  15:02:01  -5.72  -4.46  -458.004672    3      1      
iter:  13  15:03:48  -6.20  -4.65  -458.004105    3      1      
iter:  14  15:05:35  -6.78  -4.62  -458.004496    2      1      
iter:  15  15:07:22  -6.96  -4.85  -458.004462    2      1      
iter:  16  15:09:09  -7.22  -5.06  -458.004467    2      1      
iter:  17  15:10:56  -7.53  -5.10  -458.004495    2      1      

Converged after 17 iterations.

Dipole moment: (-61.810910, -42.597663, -0.733659) |e|*Ang

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

Kinetic:       +815.817775
Potential:     -771.128960
External:        +0.000000
XC:            -522.302804
Entropy (-ST):   -0.558443
Local:          +19.888715
--------------------------
Free energy:   -458.283717
Extrapolated:  -458.004495

Fermi level: -7.12767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24280    0.16883
  0   322     -7.22805    0.16262
  0   323     -7.13004    0.11242
  0   324     -6.98150    0.04182

  1   321     -7.25543    0.34757
  1   322     -7.23011    0.32704
  1   323     -7.12983    0.22462
  1   324     -6.64579    0.00356



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34123
  1 Sn   -0.00000    0.00136   -2.22663
  2 Sn   -0.00000    0.01376    1.64618
  3 O    -2.39013   -0.00029   -0.77395
  4 O     2.39013   -0.00029   -0.77395
  5 O     0.00000   -0.01516   -0.16532
  6 O     0.00000   -0.01475    0.13722
  7 Sn    0.00000   -0.00253    0.95518
  8 Sn   -0.00000    0.13676    0.50776
  9 O    -0.91706    0.01604   -0.03703
 10 O     0.91706    0.01604   -0.03703
 11 O    -0.00000    0.01859   -0.56688
 12 O    -0.00000    0.00423    0.01386
 13 Sn    0.00000   -0.00146   -0.00309
 14 Sn   -0.00000    0.00357    0.01656
 15 O     0.00489    0.00467   -0.00352
 16 O    -0.00489    0.00467   -0.00352
 17 O     0.00000   -0.00029    0.02288
 18 O     0.00000   -0.00568   -0.01684
 19 Sn   -0.00000    0.03535    0.10238
 20 Sn   -0.00000    0.07017   -0.32038
 21 O    -0.05676    0.06846    0.07776
 22 O     0.05676    0.06846    0.07776
 23 O    -0.00000    0.00812   -0.05050
 24 O    -0.00000    0.00004    1.29810
 25 Sn    0.00000   -0.00595   -2.17995
 26 Sn    0.00000   -0.00053    1.62135
 27 O    -2.41233   -0.02534   -0.79393
 28 O     2.41233   -0.02534   -0.79393
 29 O    -0.00000    0.00142   -0.22895
 30 O    -0.00000    0.00167    0.16384
 31 Sn   -0.00000    0.02286    0.98709
 32 Sn    0.00000   -0.02216    0.66917
 33 O    -0.95459    0.03091   -0.09242
 34 O     0.95459    0.03091   -0.09242
 35 O    -0.00000    0.00878   -0.56645
 36 O     0.00000   -0.00305   -0.00880
 37 Sn   -0.00000    0.00655   -0.01009
 38 Sn   -0.00000    0.02020   -0.00514
 39 O     0.01117   -0.00481    0.00242
 40 O    -0.01117   -0.00481    0.00242
 41 O     0.00000   -0.01423    0.02990
 42 O     0.00000   -0.01646   -0.00844
 43 Sn    0.00000   -0.00862    0.05005
 44 Sn   -0.00000    0.00723   -0.07723
 45 O    -0.09078   -0.03668    0.07056
 46 O     0.09078   -0.03668    0.07056
 47 O     0.00000   -0.01096   -0.02266
 48 O     0.00000   -0.00171    1.34211
 49 Sn   -0.00000    0.00460   -2.18158
 50 Sn    0.00000   -0.01339    1.64466
 51 O    -2.41214    0.02554   -0.79360
 52 O     2.41214    0.02554   -0.79360
 53 O    -0.00000    0.01440   -0.16168
 54 O    -0.00000    0.01242    0.13671
 55 Sn    0.00000   -0.02201    0.99039
 56 Sn    0.00000   -0.10481    0.46225
 57 O    -0.96199   -0.03329   -0.07979
 58 O     0.96199   -0.03329   -0.07979
 59 O    -0.00000    0.01088   -0.58002
 60 O     0.00000   -0.00126   -0.00212
 61 Sn   -0.00000    0.01313   -0.00411
 62 Sn    0.00000   -0.01435   -0.00599
 63 O    -0.00189   -0.00204    0.00403
 64 O     0.00189   -0.00204    0.00403
 65 O    -0.00000    0.01213    0.03238
 66 O    -0.00000    0.01673   -0.01203
 67 Sn    0.00000   -0.00625    0.05878
 68 Sn    0.00000   -0.05700    0.04540
 69 O     0.04144    0.03877   -0.06682
 70 O    -0.04144    0.03877   -0.06682
 71 O     0.00000   -0.00386   -0.04367
 72 N    -0.00000    0.15177    0.13362
 73 N     0.00000   -0.21504   -0.02886
 74 O     0.00000   -0.11898   -0.07130
 75 O    -0.00000    0.01603   -0.04374

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    2.276648   25.606312    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.035850   26.461637    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.801508   27.370762    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.993231   24.452329    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:16:22  -2.09   +inf  -458.036588    5      1      
iter:   2  15:18:05  -2.92  -3.29  -458.022923    3      1      
iter:   3  15:19:51  -2.95  -3.44  -458.000908    4      1      
iter:   4  15:21:38  -3.35  -3.55  -458.012533    4      1      
iter:   5  15:23:25  -3.92  -3.50  -458.004971    3      1      
iter:   6  15:25:12  -4.57  -3.91  -458.003630    3      1      
iter:   7  15:26:59  -4.90  -3.89  -458.004728    3      1      
iter:   8  15:28:46  -4.84  -4.11  -458.004360    3      1      
iter:   9  15:30:33  -5.00  -4.18  -458.004567    3      1      
iter:  10  15:32:19  -5.65  -4.38  -458.004453    2      1      
iter:  11  15:34:06  -5.72  -4.47  -458.004623    2      1      
iter:  12  15:35:53  -6.10  -4.50  -458.004139    2      1      
iter:  13  15:37:40  -6.56  -4.62  -458.004706    3      1      
iter:  14  15:39:27  -6.49  -4.61  -458.004306    3      1      
iter:  15  15:41:14  -6.94  -4.92  -458.004395    2      1      
iter:  16  15:43:01  -7.07  -5.04  -458.004432    2      1      
iter:  17  15:44:48  -7.43  -5.20  -458.004411    2      1      

Converged after 17 iterations.

Dipole moment: (-61.810773, -42.590643, -0.742697) |e|*Ang

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

Kinetic:       +815.509747
Potential:     -770.876737
External:        +0.000000
XC:            -522.242455
Entropy (-ST):   -0.558939
Local:          +19.884504
--------------------------
Free energy:   -458.283880
Extrapolated:  -458.004411

Fermi level: -7.13538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24972    0.16851
  0   322     -7.23771    0.16347
  0   323     -7.13693    0.11197
  0   324     -6.98876    0.04167

  1   321     -7.26241    0.34702
  1   322     -7.23982    0.32875
  1   323     -7.13672    0.22371
  1   324     -6.65305    0.00354



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34150
  1 Sn   -0.00000    0.00136   -2.22640
  2 Sn   -0.00000    0.01376    1.64618
  3 O    -2.39027   -0.00029   -0.77427
  4 O     2.39027   -0.00029   -0.77427
  5 O     0.00000   -0.01516   -0.16576
  6 O     0.00000   -0.01475    0.13689
  7 Sn    0.00000   -0.00254    0.95545
  8 Sn   -0.00000    0.13674    0.50800
  9 O    -0.91708    0.01606   -0.03717
 10 O     0.91708    0.01606   -0.03717
 11 O    -0.00000    0.01862   -0.56713
 12 O    -0.00000    0.00426    0.01358
 13 Sn    0.00000   -0.00179   -0.00228
 14 Sn   -0.00000    0.00341    0.01670
 15 O     0.00471    0.00483   -0.00359
 16 O    -0.00471    0.00483   -0.00359
 17 O    -0.00000    0.00021    0.02210
 18 O     0.00000   -0.00520   -0.01655
 19 Sn   -0.00000    0.03485    0.10271
 20 Sn   -0.00000    0.06580   -0.30952
 21 O    -0.05540    0.06792    0.07588
 22 O     0.05540    0.06792    0.07588
 23 O    -0.00000    0.00889   -0.05059
 24 O    -0.00000    0.00003    1.29837
 25 Sn    0.00000   -0.00595   -2.17973
 26 Sn    0.00000   -0.00053    1.62134
 27 O    -2.41247   -0.02534   -0.79425
 28 O     2.41247   -0.02534   -0.79425
 29 O    -0.00000    0.00141   -0.22939
 30 O    -0.00000    0.00167    0.16351
 31 Sn   -0.00000    0.02286    0.98734
 32 Sn    0.00000   -0.02213    0.66941
 33 O    -0.95462    0.03091   -0.09254
 34 O     0.95462    0.03091   -0.09254
 35 O    -0.00000    0.00875   -0.56670
 36 O     0.00000   -0.00310   -0.00903
 37 Sn   -0.00000    0.00645   -0.00970
 38 Sn   -0.00000    0.02038   -0.00482
 39 O     0.01100   -0.00479    0.00247
 40 O    -0.01100   -0.00479    0.00247
 41 O     0.00000   -0.01441    0.02973
 42 O     0.00000   -0.01668   -0.00787
 43 Sn    0.00000   -0.00839    0.04875
 44 Sn   -0.00000    0.01263   -0.06818
 45 O    -0.08914   -0.03628    0.06955
 46 O     0.08914   -0.03628    0.06955
 47 O     0.00000   -0.01116   -0.02205
 48 O     0.00000   -0.00171    1.34239
 49 Sn   -0.00000    0.00460   -2.18135
 50 Sn    0.00000   -0.01339    1.64466
 51 O    -2.41227    0.02554   -0.79391
 52 O     2.41227    0.02554   -0.79391
 53 O    -0.00000    0.01440   -0.16212
 54 O    -0.00000    0.01242    0.13637
 55 Sn    0.00000   -0.02199    0.99067
 56 Sn    0.00000   -0.10481    0.46257
 57 O    -0.96201   -0.03331   -0.07993
 58 O     0.96201   -0.03331   -0.07993
 59 O    -0.00000    0.01087   -0.58028
 60 O     0.00000   -0.00125   -0.00258
 61 Sn   -0.00000    0.01354   -0.00334
 62 Sn    0.00000   -0.01436   -0.00518
 63 O    -0.00204   -0.00220    0.00399
 64 O     0.00204   -0.00220    0.00399
 65 O    -0.00000    0.01198    0.03128
 66 O    -0.00000    0.01668   -0.01191
 67 Sn    0.00000   -0.00584    0.05785
 68 Sn    0.00000   -0.05505    0.04812
 69 O     0.04192    0.03821   -0.06670
 70 O    -0.04192    0.03821   -0.06670
 71 O     0.00000   -0.00432   -0.04297
 72 N    -0.00000    0.25021    0.24189
 73 N     0.00000   -0.34981   -0.12122
 74 O     0.00000   -0.12486   -0.09867
 75 O    -0.00000    0.01268   -0.06711

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    2.239895   25.601301    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.019222   26.438164    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.800325   27.332558    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.990179   24.452423    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:50:47  -2.08   +inf  -458.072825    4      1      
iter:   2  15:52:34  -2.88  -2.97  -458.047028    5      1      
iter:   3  15:54:21  -3.36  -2.75  -458.026180    4      1      
iter:   4  15:56:08  -3.35  -3.28  -458.008418    3      1      
iter:   5  15:57:56  -3.46  -3.17  -458.004654    4      1      
iter:   6  15:59:43  -4.38  -3.59  -458.003644    3      1      
iter:   7  16:01:30  -4.68  -3.89  -458.003825    3      1      
iter:   8  16:03:17  -4.73  -3.95  -458.003612    3      1      
iter:   9  16:05:02  -4.87  -4.04  -458.004543    3      1      
iter:  10  16:06:49  -5.24  -4.20  -458.003812    2      1      
iter:  11  16:08:35  -5.78  -4.32  -458.004226    3      1      
iter:  12  16:10:23  -6.26  -4.32  -458.003699    3      1      
iter:  13  16:12:11  -6.21  -4.51  -458.003938    2      1      
iter:  14  16:13:58  -6.48  -4.57  -458.003627    3      1      
iter:  15  16:15:45  -6.63  -4.67  -458.003659    2      1      
iter:  16  16:17:33  -7.20  -4.81  -458.003753    2      1      
iter:  17  16:19:20  -7.38  -4.97  -458.003722    2      1      
iter:  18  16:21:03  -7.31  -5.04  -458.003864    2      1      
iter:  19  16:22:50  -7.50  -5.05  -458.003751    2      1      

Converged after 19 iterations.

Dipole moment: (-61.810587, -42.583416, -0.750856) |e|*Ang

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

Kinetic:       +815.647802
Potential:     -770.975643
External:        +0.000000
XC:            -522.279567
Entropy (-ST):   -0.559480
Local:          +19.883397
--------------------------
Free energy:   -458.283491
Extrapolated:  -458.003751

Fermi level: -7.14240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25609    0.16824
  0   322     -7.24667    0.16430
  0   323     -7.14313    0.11152
  0   324     -6.99528    0.04150

  1   321     -7.26885    0.34658
  1   322     -7.24883    0.33044
  1   323     -7.14293    0.22280
  1   324     -6.65962    0.00353



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34104
  1 Sn   -0.00000    0.00136   -2.22613
  2 Sn   -0.00000    0.01376    1.64633
  3 O    -2.39029   -0.00029   -0.77438
  4 O     2.39029   -0.00029   -0.77438
  5 O     0.00000   -0.01516   -0.16603
  6 O     0.00000   -0.01475    0.13659
  7 Sn    0.00000   -0.00255    0.95570
  8 Sn   -0.00000    0.13672    0.50842
  9 O    -0.91706    0.01608   -0.03728
 10 O     0.91706    0.01608   -0.03728
 11 O    -0.00000    0.01865   -0.56725
 12 O    -0.00000    0.00430    0.01344
 13 Sn    0.00000   -0.00208   -0.00153
 14 Sn   -0.00000    0.00324    0.01654
 15 O     0.00444    0.00496   -0.00367
 16 O    -0.00444    0.00496   -0.00367
 17 O    -0.00000    0.00066    0.02094
 18 O     0.00000   -0.00479   -0.01660
 19 Sn   -0.00000    0.03407    0.10162
 20 Sn   -0.00000    0.06241   -0.29744
 21 O    -0.05351    0.06690    0.07257
 22 O     0.05351    0.06690    0.07257
 23 O    -0.00000    0.01054   -0.05099
 24 O    -0.00000    0.00003    1.29791
 25 Sn    0.00000   -0.00595   -2.17946
 26 Sn    0.00000   -0.00053    1.62149
 27 O    -2.41249   -0.02534   -0.79436
 28 O     2.41249   -0.02534   -0.79436
 29 O    -0.00000    0.00141   -0.22966
 30 O    -0.00000    0.00166    0.16321
 31 Sn   -0.00000    0.02286    0.98756
 32 Sn    0.00000   -0.02212    0.66980
 33 O    -0.95462    0.03092   -0.09264
 34 O     0.95462    0.03092   -0.09264
 35 O    -0.00000    0.00872   -0.56682
 36 O     0.00000   -0.00314   -0.00913
 37 Sn   -0.00000    0.00624   -0.00946
 38 Sn   -0.00000    0.02055   -0.00474
 39 O     0.01076   -0.00477    0.00248
 40 O    -0.01076   -0.00477    0.00248
 41 O     0.00000   -0.01458    0.02955
 42 O     0.00000   -0.01689   -0.00751
 43 Sn    0.00000   -0.00768    0.04804
 44 Sn   -0.00000    0.01674   -0.06605
 45 O    -0.08701   -0.03619    0.06875
 46 O     0.08701   -0.03619    0.06875
 47 O     0.00000   -0.01182   -0.02201
 48 O     0.00000   -0.00171    1.34193
 49 Sn   -0.00000    0.00461   -2.18108
 50 Sn    0.00000   -0.01339    1.64482
 51 O    -2.41230    0.02553   -0.79403
 52 O     2.41230    0.02553   -0.79403
 53 O    -0.00000    0.01440   -0.16240
 54 O    -0.00000    0.01242    0.13607
 55 Sn    0.00000   -0.02198    0.99090
 56 Sn    0.00000   -0.10480    0.46305
 57 O    -0.96199   -0.03334   -0.08004
 58 O     0.96199   -0.03334   -0.08004
 59 O    -0.00000    0.01088   -0.58044
 60 O     0.00000   -0.00126   -0.00292
 61 Sn   -0.00000    0.01401   -0.00263
 62 Sn    0.00000   -0.01435   -0.00456
 63 O    -0.00228   -0.00235    0.00395
 64 O     0.00228   -0.00235    0.00395
 65 O    -0.00000    0.01182    0.03015
 66 O    -0.00000    0.01669   -0.01195
 67 Sn    0.00000   -0.00571    0.05620
 68 Sn    0.00000   -0.05338    0.04959
 69 O     0.04268    0.03774   -0.06713
 70 O    -0.04268    0.03774   -0.06713
 71 O     0.00000   -0.00507   -0.04351
 72 N    -0.00000    0.25084    0.17097
 73 N     0.00000   -0.37654   -0.09549
 74 O     0.00000   -0.07282   -0.06230
 75 O     0.00000   -0.00467   -0.08091

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    2.203236   25.596218    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.001956   26.414009    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.798328   27.292729    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.986753   24.452252    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:26:29  -2.04   +inf  -458.091339    4      1      
iter:   2  16:28:16  -2.83  -2.89  -458.079855    5      1      
iter:   3  16:30:03  -3.30  -2.65  -458.028644    4      1      
iter:   4  16:31:48  -3.47  -3.18  -458.010636    3      1      
iter:   5  16:33:33  -3.42  -3.22  -458.002979    4      1      
iter:   6  16:35:19  -4.17  -3.40  -458.001982    3      1      
iter:   7  16:37:06  -4.52  -3.86  -458.001182    3      1      
iter:   8  16:38:53  -4.70  -3.90  -458.002304    3      1      
iter:   9  16:40:41  -4.84  -4.06  -458.001023    3      1      
iter:  10  16:42:28  -5.31  -4.06  -458.001709    3      1      
iter:  11  16:44:16  -5.51  -4.25  -458.001771    3      1      
iter:  12  16:46:03  -5.80  -4.29  -458.001060    3      1      
iter:  13  16:47:50  -6.27  -4.43  -458.001783    3      1      
iter:  14  16:49:38  -6.48  -4.47  -458.001424    3      1      
iter:  15  16:51:25  -6.94  -4.73  -458.001432    2      1      
iter:  16  16:53:12  -6.89  -4.83  -458.001353    3      1      
iter:  17  16:55:00  -7.32  -4.96  -458.001374    2      1      
iter:  18  16:56:48  -7.36  -5.07  -458.001423    2      1      
iter:  19  16:58:35  -7.66  -5.18  -458.001228    2      1      

Converged after 19 iterations.

Dipole moment: (-61.810405, -42.575942, -0.758920) |e|*Ang

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

Kinetic:       +815.887752
Potential:     -771.157806
External:        +0.000000
XC:            -522.336047
Entropy (-ST):   -0.560166
Local:          +19.884956
--------------------------
Free energy:   -458.281311
Extrapolated:  -458.001228

Fermi level: -7.14964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.26254    0.16792
  0   322     -7.25601    0.16520
  0   323     -7.14965    0.11112
  0   324     -7.00202    0.04133

  1   321     -7.27531    0.34598
  1   322     -7.25821    0.33226
  1   323     -7.14943    0.22199
  1   324     -6.66639    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34022
  1 Sn   -0.00000    0.00136   -2.22656
  2 Sn   -0.00000    0.01376    1.64539
  3 O    -2.39041   -0.00029   -0.77449
  4 O     2.39041   -0.00029   -0.77449
  5 O     0.00000   -0.01515   -0.16572
  6 O     0.00000   -0.01474    0.13670
  7 Sn    0.00000   -0.00256    0.95566
  8 Sn   -0.00000    0.13670    0.50879
  9 O    -0.91694    0.01609   -0.03737
 10 O     0.91694    0.01609   -0.03737
 11 O    -0.00000    0.01868   -0.56736
 12 O    -0.00000    0.00436    0.01292
 13 Sn    0.00000   -0.00242   -0.00033
 14 Sn   -0.00000    0.00304    0.01646
 15 O     0.00428    0.00511   -0.00392
 16 O    -0.00428    0.00511   -0.00392
 17 O    -0.00000    0.00115    0.01929
 18 O     0.00000   -0.00435   -0.01690
 19 Sn   -0.00000    0.03384    0.10354
 20 Sn   -0.00000    0.05824   -0.28173
 21 O    -0.05193    0.06630    0.07088
 22 O     0.05193    0.06630    0.07088
 23 O    -0.00000    0.01168   -0.04985
 24 O    -0.00000    0.00003    1.29709
 25 Sn    0.00000   -0.00596   -2.17988
 26 Sn    0.00000   -0.00052    1.62055
 27 O    -2.41260   -0.02534   -0.79446
 28 O     2.41260   -0.02534   -0.79446
 29 O    -0.00000    0.00141   -0.22935
 30 O    -0.00000    0.00166    0.16332
 31 Sn   -0.00000    0.02286    0.98751
 32 Sn    0.00000   -0.02210    0.67014
 33 O    -0.95452    0.03093   -0.09271
 34 O     0.95452    0.03093   -0.09271
 35 O    -0.00000    0.00870   -0.56694
 36 O     0.00000   -0.00318   -0.00952
 37 Sn   -0.00000    0.00606   -0.00872
 38 Sn   -0.00000    0.02068   -0.00474
 39 O     0.01062   -0.00474    0.00233
 40 O    -0.01062   -0.00474    0.00233
 41 O     0.00000   -0.01481    0.02870
 42 O     0.00000   -0.01705   -0.00786
 43 Sn    0.00000   -0.00792    0.04900
 44 Sn   -0.00000    0.02069   -0.06739
 45 O    -0.08443   -0.03730    0.06770
 46 O     0.08443   -0.03730    0.06770
 47 O     0.00000   -0.01243   -0.02038
 48 O     0.00000   -0.00171    1.34111
 49 Sn   -0.00000    0.00461   -2.18151
 50 Sn    0.00000   -0.01339    1.64388
 51 O    -2.41241    0.02553   -0.79413
 52 O     2.41241    0.02553   -0.79413
 53 O    -0.00000    0.01440   -0.16209
 54 O    -0.00000    0.01242    0.13617
 55 Sn    0.00000   -0.02197    0.99085
 56 Sn    0.00000   -0.10480    0.46351
 57 O    -0.96188   -0.03336   -0.08012
 58 O     0.96188   -0.03336   -0.08012
 59 O    -0.00000    0.01087   -0.58056
 60 O     0.00000   -0.00127   -0.00356
 61 Sn   -0.00000    0.01452   -0.00179
 62 Sn    0.00000   -0.01427   -0.00400
 63 O    -0.00241   -0.00252    0.00364
 64 O     0.00241   -0.00252    0.00364
 65 O    -0.00000    0.01166    0.02832
 66 O    -0.00000    0.01658   -0.01255
 67 Sn    0.00000   -0.00513    0.05669
 68 Sn    0.00000   -0.05105    0.05504
 69 O     0.04374    0.03818   -0.06726
 70 O    -0.04374    0.03818   -0.06726
 71 O     0.00000   -0.00543   -0.04204
 72 N    -0.00000    0.25228    0.10920
 73 N     0.00000   -0.42595   -0.09560
 74 O     0.00000   -0.02446    0.00217
 75 O     0.00000   -0.01978   -0.08704

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    2.169260   25.588844    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.984178   26.389742    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.793855   27.252980    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.981181   24.450976    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:02:14  -2.02   +inf  -458.136004    4      1      
iter:   2  17:04:02  -2.77  -2.75  -458.174232    5      1      
iter:   3  17:05:49  -3.20  -2.54  -458.040957    4      1      
iter:   4  17:07:37  -3.61  -2.98  -458.017547    4      1      
iter:   5  17:09:23  -3.39  -3.31  -458.006662    4      1      
iter:   6  17:11:11  -3.64  -3.19  -458.006974    4      1      
iter:   7  17:12:58  -4.23  -3.53  -457.999092    3      1      
iter:   8  17:14:45  -4.83  -3.64  -458.001487    3      1      
iter:   9  17:16:32  -4.96  -3.93  -458.001244    3      1      
iter:  10  17:18:19  -5.14  -4.06  -458.000878    3      1      
iter:  11  17:20:06  -5.27  -4.08  -458.002724    3      1      
iter:  12  17:21:53  -5.35  -4.02  -458.001306    3      1      
iter:  13  17:23:40  -5.97  -4.31  -458.001455    2      1      
iter:  14  17:25:28  -6.39  -4.36  -458.001360    3      1      
iter:  15  17:27:15  -6.02  -4.44  -458.001128    3      1      
iter:  16  17:29:02  -6.87  -4.77  -458.001144    2      1      
iter:  17  17:30:48  -6.82  -4.84  -458.001085    2      1      
iter:  18  17:32:35  -7.32  -5.08  -458.001169    2      1      
iter:  19  17:34:23  -7.73  -5.06  -458.001099    2      1      

Converged after 19 iterations.

Dipole moment: (-61.810149, -42.568850, -0.764489) |e|*Ang

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

Kinetic:       +816.319480
Potential:     -771.496883
External:        +0.000000
XC:            -522.429039
Entropy (-ST):   -0.560404
Local:          +19.885545
--------------------------
Free energy:   -458.281301
Extrapolated:  -458.001099

Fermi level: -7.15360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.26556    0.16754
  0   322     -7.26150    0.16584
  0   323     -7.15280    0.11066
  0   324     -7.00631    0.04144

  1   321     -7.27838    0.34529
  1   322     -7.26377    0.33358
  1   323     -7.15257    0.22108
  1   324     -6.67073    0.00353



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34105
  1 Sn   -0.00000    0.00136   -2.22615
  2 Sn   -0.00000    0.01376    1.64612
  3 O    -2.39028   -0.00029   -0.77430
  4 O     2.39028   -0.00029   -0.77430
  5 O     0.00000   -0.01515   -0.16620
  6 O     0.00000   -0.01474    0.13623
  7 Sn    0.00000   -0.00257    0.95625
  8 Sn   -0.00000    0.13668    0.50939
  9 O    -0.91694    0.01611   -0.03752
 10 O     0.91694    0.01611   -0.03752
 11 O    -0.00000    0.01871   -0.56780
 12 O    -0.00000    0.00439    0.01232
 13 Sn    0.00000   -0.00270    0.00109
 14 Sn   -0.00000    0.00289    0.01662
 15 O     0.00401    0.00526   -0.00409
 16 O    -0.00401    0.00526   -0.00409
 17 O    -0.00000    0.00154    0.01767
 18 O     0.00000   -0.00405   -0.01686
 19 Sn   -0.00000    0.03321    0.10291
 20 Sn   -0.00000    0.05556   -0.26825
 21 O    -0.04992    0.06523    0.06833
 22 O     0.04992    0.06523    0.06833
 23 O    -0.00000    0.01285   -0.04941
 24 O    -0.00000    0.00003    1.29792
 25 Sn    0.00000   -0.00596   -2.17948
 26 Sn    0.00000   -0.00052    1.62128
 27 O    -2.41248   -0.02534   -0.79428
 28 O     2.41248   -0.02534   -0.79428
 29 O    -0.00000    0.00140   -0.22982
 30 O    -0.00000    0.00166    0.16285
 31 Sn   -0.00000    0.02286    0.98810
 32 Sn    0.00000   -0.02209    0.67070
 33 O    -0.95454    0.03093   -0.09285
 34 O     0.95454    0.03093   -0.09285
 35 O    -0.00000    0.00868   -0.56738
 36 O     0.00000   -0.00323   -0.01006
 37 Sn   -0.00000    0.00585   -0.00776
 38 Sn   -0.00000    0.02084   -0.00427
 39 O     0.01036   -0.00472    0.00223
 40 O    -0.01036   -0.00472    0.00223
 41 O     0.00000   -0.01498    0.02809
 42 O     0.00000   -0.01714   -0.00746
 43 Sn    0.00000   -0.00766    0.04787
 44 Sn   -0.00000    0.02413   -0.08466
 45 O    -0.08040   -0.03943    0.06564
 46 O     0.08040   -0.03943    0.06564
 47 O     0.00000   -0.01265   -0.01893
 48 O     0.00000   -0.00171    1.34193
 49 Sn   -0.00000    0.00462   -2.18110
 50 Sn    0.00000   -0.01339    1.64461
 51 O    -2.41228    0.02553   -0.79394
 52 O     2.41228    0.02553   -0.79394
 53 O    -0.00000    0.01440   -0.16257
 54 O    -0.00000    0.01242    0.13570
 55 Sn    0.00000   -0.02196    0.99146
 56 Sn    0.00000   -0.10479    0.46417
 57 O    -0.96189   -0.03338   -0.08026
 58 O     0.96189   -0.03338   -0.08026
 59 O    -0.00000    0.01086   -0.58101
 60 O     0.00000   -0.00126   -0.00429
 61 Sn   -0.00000    0.01499   -0.00049
 62 Sn    0.00000   -0.01427   -0.00303
 63 O    -0.00263   -0.00266    0.00349
 64 O     0.00263   -0.00266    0.00349
 65 O    -0.00000    0.01149    0.02674
 66 O    -0.00000    0.01653   -0.01257
 67 Sn    0.00000   -0.00476    0.05537
 68 Sn    0.00000   -0.04940    0.05728
 69 O     0.04431    0.03843   -0.06583
 70 O    -0.04431    0.03843   -0.06583
 71 O     0.00000   -0.00618   -0.04113
 72 N    -0.00000    0.20307    0.04027
 73 N     0.00000   -0.49459   -0.04854
 74 O    -0.00000    0.08800    0.13240
 75 O     0.00000   -0.02282   -0.07364

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.144703   25.579361    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.968696   26.371221    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.789286   27.222501    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.974350   24.448753    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:38:00  -2.24   +inf  -458.067948    4      1      
iter:   2  17:39:48  -3.01  -2.93  -458.062501    5      1      
iter:   3  17:41:35  -3.48  -2.68  -458.018549    4      1      
iter:   4  17:43:22  -3.78  -3.23  -458.004765    4      1      
iter:   5  17:45:09  -3.61  -3.40  -458.000249    4      1      
iter:   6  17:46:55  -4.35  -3.47  -457.999758    3      1      
iter:   7  17:48:42  -4.72  -3.91  -457.998892    3      1      
iter:   8  17:50:27  -4.98  -4.00  -458.000469    3      1      
iter:   9  17:52:13  -5.04  -4.03  -457.999134    3      1      
iter:  10  17:54:00  -5.29  -4.20  -457.999144    3      1      
iter:  11  17:55:47  -5.53  -4.35  -457.999406    3      1      
iter:  12  17:57:34  -6.12  -4.42  -457.999190    3      1      
iter:  13  17:59:21  -6.18  -4.53  -457.999434    2      1      
iter:  14  18:01:08  -6.40  -4.64  -457.999066    3      1      
iter:  15  18:02:55  -6.97  -4.80  -457.999175    2      1      
iter:  16  18:04:38  -7.20  -4.90  -457.999190    2      1      
iter:  17  18:06:25  -7.49  -5.17  -457.999181    2      1      

Converged after 17 iterations.

Dipole moment: (-61.809881, -42.564264, -0.766373) |e|*Ang

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

Kinetic:       +816.551777
Potential:     -771.679047
External:        +0.000000
XC:            -522.476756
Entropy (-ST):   -0.560841
Local:          +19.885264
--------------------------
Free energy:   -458.279602
Extrapolated:  -457.999181

Fermi level: -7.15538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.26679    0.16731
  0   322     -7.26440    0.16632
  0   323     -7.15416    0.11044
  0   324     -7.00786    0.04137

  1   321     -7.27963    0.34489
  1   322     -7.26673    0.33457
  1   323     -7.15392    0.22061
  1   324     -6.67231    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34058
  1 Sn   -0.00000    0.00136   -2.22604
  2 Sn   -0.00000    0.01376    1.64625
  3 O    -2.39012   -0.00029   -0.77426
  4 O     2.39012   -0.00029   -0.77426
  5 O     0.00000   -0.01515   -0.16607
  6 O     0.00000   -0.01473    0.13628
  7 Sn    0.00000   -0.00258    0.95629
  8 Sn   -0.00000    0.13666    0.50975
  9 O    -0.91686    0.01611   -0.03761
 10 O     0.91686    0.01611   -0.03761
 11 O    -0.00000    0.01872   -0.56787
 12 O    -0.00000    0.00443    0.01187
 13 Sn    0.00000   -0.00295    0.00220
 14 Sn   -0.00000    0.00276    0.01636
 15 O     0.00384    0.00538   -0.00434
 16 O    -0.00384    0.00538   -0.00434
 17 O    -0.00000    0.00174    0.01603
 18 O     0.00000   -0.00404   -0.01707
 19 Sn   -0.00000    0.03274    0.10156
 20 Sn   -0.00000    0.05453   -0.25741
 21 O    -0.04841    0.06435    0.06613
 22 O     0.04841    0.06435    0.06613
 23 O    -0.00000    0.01343   -0.04973
 24 O    -0.00000    0.00003    1.29745
 25 Sn    0.00000   -0.00596   -2.17937
 26 Sn    0.00000   -0.00052    1.62142
 27 O    -2.41232   -0.02533   -0.79423
 28 O     2.41232   -0.02533   -0.79423
 29 O    -0.00000    0.00140   -0.22970
 30 O    -0.00000    0.00165    0.16290
 31 Sn   -0.00000    0.02286    0.98811
 32 Sn    0.00000   -0.02208    0.67104
 33 O    -0.95446    0.03094   -0.09293
 34 O     0.95446    0.03094   -0.09293
 35 O    -0.00000    0.00867   -0.56745
 36 O     0.00000   -0.00326   -0.01040
 37 Sn   -0.00000    0.00564   -0.00688
 38 Sn   -0.00000    0.02094   -0.00427
 39 O     0.01020   -0.00473    0.00198
 40 O    -0.01020   -0.00473    0.00198
 41 O     0.00000   -0.01515    0.02735
 42 O     0.00000   -0.01713   -0.00767
 43 Sn    0.00000   -0.00739    0.04633
 44 Sn   -0.00000    0.02688   -0.11791
 45 O    -0.07567   -0.04304    0.06177
 46 O     0.07567   -0.04304    0.06177
 47 O     0.00000   -0.01254   -0.01913
 48 O     0.00000   -0.00171    1.34146
 49 Sn   -0.00000    0.00461   -2.18099
 50 Sn    0.00000   -0.01339    1.64475
 51 O    -2.41212    0.02553   -0.79390
 52 O     2.41212    0.02553   -0.79390
 53 O    -0.00000    0.01440   -0.16244
 54 O    -0.00000    0.01242    0.13574
 55 Sn    0.00000   -0.02196    0.99149
 56 Sn    0.00000   -0.10479    0.46458
 57 O    -0.96181   -0.03339   -0.08035
 58 O     0.96181   -0.03339   -0.08035
 59 O    -0.00000    0.01086   -0.58108
 60 O     0.00000   -0.00127   -0.00479
 61 Sn   -0.00000    0.01542    0.00042
 62 Sn    0.00000   -0.01424   -0.00256
 63 O    -0.00276   -0.00276    0.00318
 64 O     0.00276   -0.00276    0.00318
 65 O    -0.00000    0.01150    0.02523
 66 O    -0.00000    0.01664   -0.01286
 67 Sn    0.00000   -0.00468    0.05385
 68 Sn    0.00000   -0.04856    0.05901
 69 O     0.04461    0.03934   -0.06471
 70 O    -0.04461    0.03934   -0.06471
 71 O     0.00000   -0.00668   -0.04100
 72 N    -0.00000    0.14587   -0.00203
 73 N     0.00000   -0.50771   -0.19565
 74 O    -0.00000    0.09548    0.23440
 75 O    -0.00000    0.01507   -0.04694

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.116055   25.569544    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.951460   26.350131    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.784638   27.189133    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.968243   24.447089    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:15:07  -2.16   +inf  -458.058330    4      1      
iter:   2  18:16:54  -2.97  -2.98  -458.040028    5      1      
iter:   3  18:18:42  -3.47  -2.74  -458.015834    4      1      
iter:   4  18:20:29  -3.59  -3.29  -458.001267    3      1      
iter:   5  18:22:16  -3.56  -3.29  -457.997944    4      1      
iter:   6  18:24:02  -4.46  -3.58  -457.997181    3      1      
iter:   7  18:25:49  -4.82  -3.97  -457.996929    3      1      
iter:   8  18:27:36  -4.68  -4.00  -457.997187    3      1      
iter:   9  18:29:23  -5.03  -4.15  -457.996735    3      1      
iter:  10  18:31:09  -5.30  -4.18  -457.997868    3      1      
iter:  11  18:32:56  -5.73  -4.27  -457.997316    2      1      
iter:  12  18:34:44  -6.13  -4.43  -457.997355    2      1      
iter:  13  18:36:31  -6.02  -4.66  -457.997180    3      1      
iter:  14  18:38:17  -6.75  -4.87  -457.997234    2      1      
iter:  15  18:40:04  -7.15  -4.91  -457.997164    2      1      
iter:  16  18:41:51  -7.36  -5.05  -457.997156    2      1      
iter:  17  18:43:38  -8.00  -5.13  -457.997246    2      1      

Converged after 17 iterations.

Dipole moment: (-61.809651, -42.559355, -0.770765) |e|*Ang

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

Kinetic:       +816.597598
Potential:     -771.714255
External:        +0.000000
XC:            -522.483493
Entropy (-ST):   -0.561128
Local:          +19.883467
--------------------------
Free energy:   -458.277810
Extrapolated:  -457.997246

Fermi level: -7.15888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.26958    0.16702
  0   322     -7.26912    0.16682
  0   323     -7.15712    0.11014
  0   324     -7.01119    0.04131

  1   321     -7.28255    0.34444
  1   322     -7.27151    0.33563
  1   323     -7.15687    0.22000
  1   324     -6.67566    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34118
  1 Sn   -0.00000    0.00136   -2.22554
  2 Sn   -0.00000    0.01376    1.64673
  3 O    -2.39023   -0.00029   -0.77440
  4 O     2.39023   -0.00029   -0.77440
  5 O     0.00000   -0.01514   -0.16656
  6 O     0.00000   -0.01473    0.13585
  7 Sn    0.00000   -0.00259    0.95678
  8 Sn   -0.00000    0.13664    0.51017
  9 O    -0.91687    0.01612   -0.03775
 10 O     0.91687    0.01612   -0.03775
 11 O    -0.00000    0.01874   -0.56824
 12 O    -0.00000    0.00445    0.01140
 13 Sn    0.00000   -0.00316    0.00339
 14 Sn   -0.00000    0.00266    0.01674
 15 O     0.00358    0.00550   -0.00445
 16 O    -0.00358    0.00550   -0.00445
 17 O    -0.00000    0.00204    0.01475
 18 O     0.00000   -0.00388   -0.01668
 19 Sn   -0.00000    0.03203    0.09955
 20 Sn   -0.00000    0.05238   -0.24791
 21 O    -0.04652    0.06303    0.06312
 22 O     0.04652    0.06303    0.06312
 23 O    -0.00000    0.01401   -0.05071
 24 O    -0.00000    0.00003    1.29806
 25 Sn    0.00000   -0.00596   -2.17888
 26 Sn    0.00000   -0.00052    1.62190
 27 O    -2.41242   -0.02533   -0.79437
 28 O     2.41242   -0.02533   -0.79437
 29 O    -0.00000    0.00140   -0.23018
 30 O    -0.00000    0.00165    0.16247
 31 Sn   -0.00000    0.02286    0.98860
 32 Sn    0.00000   -0.02207    0.67145
 33 O    -0.95449    0.03094   -0.09305
 34 O     0.95449    0.03094   -0.09305
 35 O    -0.00000    0.00866   -0.56783
 36 O     0.00000   -0.00328   -0.01080
 37 Sn   -0.00000    0.00546   -0.00598
 38 Sn   -0.00000    0.02102   -0.00363
 39 O     0.00996   -0.00473    0.00194
 40 O    -0.00996   -0.00473    0.00194
 41 O     0.00000   -0.01534    0.02693
 42 O     0.00000   -0.01718   -0.00714
 43 Sn    0.00000   -0.00712    0.04372
 44 Sn   -0.00000    0.03007   -0.14224
 45 O    -0.07079   -0.04596    0.05820
 46 O     0.07079   -0.04596    0.05820
 47 O     0.00000   -0.01229   -0.01948
 48 O     0.00000   -0.00171    1.34207
 49 Sn   -0.00000    0.00462   -2.18050
 50 Sn    0.00000   -0.01339    1.64523
 51 O    -2.41223    0.02553   -0.79404
 52 O     2.41223    0.02553   -0.79404
 53 O    -0.00000    0.01440   -0.16293
 54 O    -0.00000    0.01241    0.13532
 55 Sn    0.00000   -0.02195    0.99196
 56 Sn    0.00000   -0.10478    0.46506
 57 O    -0.96183   -0.03340   -0.08048
 58 O     0.96183   -0.03340   -0.08048
 59 O    -0.00000    0.01085   -0.58147
 60 O     0.00000   -0.00127   -0.00536
 61 Sn   -0.00000    0.01580    0.00147
 62 Sn    0.00000   -0.01422   -0.00148
 63 O    -0.00299   -0.00287    0.00303
 64 O     0.00299   -0.00287    0.00303
 65 O    -0.00000    0.01140    0.02411
 66 O    -0.00000    0.01664   -0.01244
 67 Sn    0.00000   -0.00433    0.05165
 68 Sn    0.00000   -0.04724    0.05897
 69 O     0.04493    0.03987   -0.06363
 70 O    -0.04493    0.03987   -0.06363
 71 O     0.00000   -0.00726   -0.04171
 72 N    -0.00000    0.25364    0.01178
 73 N     0.00000   -0.55843   -0.14682
 74 O    -0.00000    0.13177    0.21607
 75 O    -0.00000    0.04087   -0.04396

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.091872   25.558766    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.934010   26.332785    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.780866   27.160165    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.962547   24.445019    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:48:47  -2.28   +inf  -458.025894    4      1      
iter:   2  18:50:34  -3.12  -3.21  -458.000675    4      1      
iter:   3  18:52:21  -3.66  -3.03  -458.007062    4      1      
iter:   4  18:54:08  -3.41  -3.49  -457.993131    2      1      
iter:   5  18:55:54  -3.73  -3.41  -457.996306    4      1      
iter:   6  18:57:41  -4.68  -3.92  -457.995390    3      1      
iter:   7  18:59:28  -4.94  -4.07  -457.995245    3      1      
iter:   8  19:01:15  -4.95  -4.17  -457.995592    3      1      
iter:   9  19:03:02  -5.23  -4.26  -457.995880    3      1      
iter:  10  19:04:49  -5.75  -4.41  -457.995897    2      1      
iter:  11  19:06:36  -6.34  -4.45  -457.995101    3      1      
iter:  12  19:08:24  -6.48  -4.48  -457.995766    3      1      
iter:  13  19:10:11  -6.29  -4.60  -457.995409    3      1      
iter:  14  19:11:58  -6.71  -4.79  -457.995583    2      1      
iter:  15  19:13:46  -6.96  -5.02  -457.995534    2      1      
iter:  16  19:15:33  -7.43  -5.10  -457.995586    2      1      

Converged after 16 iterations.

Dipole moment: (-61.809430, -42.556272, -0.775405) |e|*Ang

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

Kinetic:       +816.502430
Potential:     -771.640694
External:        +0.000000
XC:            -522.457180
Entropy (-ST):   -0.561636
Local:          +19.880677
--------------------------
Free energy:   -458.276404
Extrapolated:  -457.995586

Fermi level: -7.16279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.27440    0.16739
  0   322     -7.27278    0.16672
  0   323     -7.16063    0.10991
  0   324     -7.01487    0.04123

  1   321     -7.28578    0.34392
  1   322     -7.27686    0.33681
  1   323     -7.16037    0.21953
  1   324     -6.67937    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34133
  1 Sn   -0.00000    0.00136   -2.22503
  2 Sn   -0.00000    0.01375    1.64704
  3 O    -2.39026   -0.00029   -0.77435
  4 O     2.39026   -0.00029   -0.77435
  5 O     0.00000   -0.01514   -0.16677
  6 O     0.00000   -0.01473    0.13564
  7 Sn    0.00000   -0.00259    0.95705
  8 Sn   -0.00000    0.13662    0.51055
  9 O    -0.91685    0.01613   -0.03788
 10 O     0.91685    0.01613   -0.03788
 11 O    -0.00000    0.01876   -0.56847
 12 O    -0.00000    0.00448    0.01104
 13 Sn    0.00000   -0.00337    0.00423
 14 Sn   -0.00000    0.00256    0.01679
 15 O     0.00338    0.00561   -0.00460
 16 O    -0.00338    0.00561   -0.00460
 17 O    -0.00000    0.00229    0.01346
 18 O     0.00000   -0.00380   -0.01698
 19 Sn   -0.00000    0.03147    0.09834
 20 Sn   -0.00000    0.05037   -0.23866
 21 O    -0.04507    0.06222    0.06107
 22 O     0.04507    0.06222    0.06107
 23 O    -0.00000    0.01441   -0.04980
 24 O    -0.00000    0.00003    1.29820
 25 Sn    0.00000   -0.00596   -2.17837
 26 Sn    0.00000   -0.00052    1.62220
 27 O    -2.41246   -0.02534   -0.79433
 28 O     2.41246   -0.02534   -0.79433
 29 O    -0.00000    0.00140   -0.23039
 30 O    -0.00000    0.00165    0.16226
 31 Sn   -0.00000    0.02287    0.98884
 32 Sn    0.00000   -0.02206    0.67182
 33 O    -0.95448    0.03095   -0.09318
 34 O     0.95448    0.03095   -0.09318
 35 O    -0.00000    0.00864   -0.56807
 36 O     0.00000   -0.00331   -0.01107
 37 Sn   -0.00000    0.00528   -0.00540
 38 Sn   -0.00000    0.02114   -0.00328
 39 O     0.00978   -0.00473    0.00183
 40 O    -0.00978   -0.00473    0.00183
 41 O     0.00000   -0.01553    0.02657
 42 O     0.00000   -0.01724   -0.00719
 43 Sn    0.00000   -0.00674    0.04194
 44 Sn   -0.00000    0.03212   -0.17450
 45 O    -0.06649   -0.04952    0.05464
 46 O     0.06649   -0.04952    0.05464
 47 O     0.00000   -0.01226   -0.01936
 48 O     0.00000   -0.00171    1.34221
 49 Sn   -0.00000    0.00462   -2.17999
 50 Sn    0.00000   -0.01339    1.64554
 51 O    -2.41227    0.02553   -0.79400
 52 O     2.41227    0.02553   -0.79400
 53 O    -0.00000    0.01439   -0.16314
 54 O    -0.00000    0.01241    0.13510
 55 Sn    0.00000   -0.02195    0.99222
 56 Sn    0.00000   -0.10477    0.46548
 57 O    -0.96182   -0.03342   -0.08061
 58 O     0.96182   -0.03342   -0.08061
 59 O    -0.00000    0.01085   -0.58171
 60 O     0.00000   -0.00127   -0.00581
 61 Sn   -0.00000    0.01618    0.00228
 62 Sn    0.00000   -0.01423   -0.00080
 63 O    -0.00315   -0.00298    0.00288
 64 O     0.00315   -0.00298    0.00288
 65 O    -0.00000    0.01134    0.02290
 66 O    -0.00000    0.01670   -0.01266
 67 Sn    0.00000   -0.00420    0.04966
 68 Sn    0.00000   -0.04612    0.05975
 69 O     0.04560    0.04098   -0.06356
 70 O    -0.04560    0.04098   -0.06356
 71 O     0.00000   -0.00747   -0.04095
 72 N    -0.00000    0.25798    0.06503
 73 N     0.00000   -0.45683   -0.13628
 74 O    -0.00000    0.00624    0.17159
 75 O    -0.00000    0.02600   -0.03052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.068069   25.548222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.917296   26.315341    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.776271   27.131935    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.956482   24.443217    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:25:51  -2.28   +inf  -458.028308    4      1      
iter:   2  19:27:37  -3.12  -3.14  -458.002088    4      1      
iter:   3  19:29:25  -3.66  -2.94  -458.004757    4      1      
iter:   4  19:31:12  -3.57  -3.44  -457.991372    3      1      
iter:   5  19:32:58  -3.71  -3.32  -457.993156    4      1      
iter:   6  19:34:45  -4.79  -3.91  -457.992149    3      1      
iter:   7  19:36:28  -5.00  -4.08  -457.992104    3      1      
iter:   8  19:38:14  -4.93  -4.16  -457.992359    3      1      
iter:   9  19:40:01  -5.42  -4.25  -457.991962    2      1      
iter:  10  19:41:48  -5.50  -4.37  -457.992616    3      1      
iter:  11  19:43:35  -6.17  -4.44  -457.992385    2      1      
iter:  12  19:45:23  -6.16  -4.55  -457.992138    3      1      
iter:  13  19:47:10  -6.76  -4.74  -457.992346    2      1      
iter:  14  19:48:53  -7.28  -4.99  -457.992303    2      1      
iter:  15  19:50:40  -7.20  -5.03  -457.992383    2      1      
iter:  16  19:52:27  -7.74  -5.17  -457.992353    2      1      

Converged after 16 iterations.

Dipole moment: (-61.809211, -42.553475, -0.778478) |e|*Ang

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

Kinetic:       +816.428643
Potential:     -771.586339
External:        +0.000000
XC:            -522.432715
Entropy (-ST):   -0.562095
Local:          +19.879105
--------------------------
Free energy:   -458.273400
Extrapolated:  -457.992353

Fermi level: -7.16550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.27832    0.16789
  0   322     -7.27486    0.16645
  0   323     -7.16300    0.10972
  0   324     -7.01730    0.04114

  1   321     -7.28792    0.34347
  1   322     -7.28085    0.33784
  1   323     -7.16273    0.21914
  1   324     -6.68183    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34114
  1 Sn   -0.00000    0.00136   -2.22497
  2 Sn   -0.00000    0.01375    1.64717
  3 O    -2.39024   -0.00029   -0.77453
  4 O     2.39024   -0.00029   -0.77453
  5 O     0.00000   -0.01514   -0.16701
  6 O     0.00000   -0.01472    0.13543
  7 Sn    0.00000   -0.00260    0.95725
  8 Sn   -0.00000    0.13660    0.51090
  9 O    -0.91682    0.01614   -0.03797
 10 O     0.91682    0.01614   -0.03797
 11 O    -0.00000    0.01878   -0.56863
 12 O    -0.00000    0.00451    0.01070
 13 Sn    0.00000   -0.00359    0.00511
 14 Sn   -0.00000    0.00245    0.01670
 15 O     0.00320    0.00572   -0.00472
 16 O    -0.00320    0.00572   -0.00472
 17 O    -0.00000    0.00253    0.01232
 18 O     0.00000   -0.00368   -0.01689
 19 Sn   -0.00000    0.03089    0.09743
 20 Sn   -0.00000    0.04838   -0.23104
 21 O    -0.04351    0.06121    0.05922
 22 O     0.04351    0.06121    0.05922
 23 O    -0.00000    0.01502   -0.04923
 24 O    -0.00000    0.00003    1.29802
 25 Sn    0.00000   -0.00596   -2.17831
 26 Sn    0.00000   -0.00052    1.62233
 27 O    -2.41244   -0.02533   -0.79451
 28 O     2.41244   -0.02533   -0.79451
 29 O    -0.00000    0.00140   -0.23063
 30 O    -0.00000    0.00165    0.16206
 31 Sn   -0.00000    0.02287    0.98904
 32 Sn    0.00000   -0.02205    0.67213
 33 O    -0.95446    0.03096   -0.09325
 34 O     0.95446    0.03096   -0.09325
 35 O    -0.00000    0.00863   -0.56823
 36 O     0.00000   -0.00334   -0.01133
 37 Sn   -0.00000    0.00510   -0.00482
 38 Sn   -0.00000    0.02125   -0.00312
 39 O     0.00961   -0.00473    0.00176
 40 O    -0.00961   -0.00473    0.00176
 41 O     0.00000   -0.01576    0.02623
 42 O     0.00000   -0.01730   -0.00697
 43 Sn    0.00000   -0.00660    0.04069
 44 Sn   -0.00000    0.03585   -0.20220
 45 O    -0.06197   -0.05277    0.05140
 46 O     0.06197   -0.05277    0.05140
 47 O     0.00000   -0.01222   -0.01878
 48 O     0.00000   -0.00170    1.34202
 49 Sn   -0.00000    0.00462   -2.17993
 50 Sn    0.00000   -0.01339    1.64567
 51 O    -2.41224    0.02553   -0.79418
 52 O     2.41224    0.02553   -0.79418
 53 O    -0.00000    0.01439   -0.16338
 54 O    -0.00000    0.01241    0.13490
 55 Sn    0.00000   -0.02194    0.99243
 56 Sn    0.00000   -0.10477    0.46587
 57 O    -0.96179   -0.03344   -0.08069
 58 O     0.96179   -0.03344   -0.08069
 59 O    -0.00000    0.01085   -0.58188
 60 O     0.00000   -0.00127   -0.00623
 61 Sn   -0.00000    0.01656    0.00305
 62 Sn    0.00000   -0.01422   -0.00025
 63 O    -0.00329   -0.00308    0.00275
 64 O     0.00329   -0.00308    0.00275
 65 O    -0.00000    0.01128    0.02181
 66 O    -0.00000    0.01673   -0.01259
 67 Sn    0.00000   -0.00384    0.04863
 68 Sn    0.00000   -0.04500    0.06073
 69 O     0.04608    0.04179   -0.06252
 70 O    -0.04608    0.04179   -0.06252
 71 O     0.00000   -0.00788   -0.04014
 72 N    -0.00000    0.30117    0.14375
 73 N     0.00000   -0.38208   -0.14471
 74 O     0.00000   -0.06137    0.08036
 75 O    -0.00000    0.01895   -0.00205

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.045021   25.538187    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.900882   26.298498    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.771846   27.103718    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.950093   24.441556    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:01:22  -2.29   +inf  -458.031065    4      1      
iter:   2  20:03:09  -3.11  -3.08  -458.008565    4      1      
iter:   3  20:04:56  -3.64  -2.84  -458.001977    4      1      
iter:   4  20:06:43  -3.76  -3.40  -457.990193    3      1      
iter:   5  20:08:30  -3.73  -3.36  -457.989919    4      1      
iter:   6  20:10:17  -4.70  -3.78  -457.989206    3      1      
iter:   7  20:12:04  -5.02  -4.07  -457.989083    2      1      
iter:   8  20:13:51  -4.82  -4.11  -457.989341    3      1      
iter:   9  20:15:38  -5.30  -4.23  -457.988958    2      1      
iter:  10  20:17:25  -5.49  -4.27  -457.989717    3      1      
iter:  11  20:19:13  -5.97  -4.40  -457.989431    2      1      
iter:  12  20:21:00  -6.17  -4.51  -457.989237    3      1      
iter:  13  20:22:47  -6.65  -4.82  -457.989388    2      1      
iter:  14  20:24:34  -6.99  -4.94  -457.989318    2      1      
iter:  15  20:26:22  -7.28  -5.03  -457.989345    2      1      
iter:  16  20:28:09  -7.42  -5.15  -457.989342    2      1      

Converged after 16 iterations.

Dipole moment: (-61.809012, -42.550824, -0.781070) |e|*Ang

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

Kinetic:       +816.395881
Potential:     -771.563703
External:        +0.000000
XC:            -522.419212
Entropy (-ST):   -0.562431
Local:          +19.878907
--------------------------
Free energy:   -458.270558
Extrapolated:  -457.989342

Fermi level: -7.16772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.28158    0.16832
  0   322     -7.27662    0.16626
  0   323     -7.16482    0.10950
  0   324     -7.01934    0.04108

  1   321     -7.28972    0.34314
  1   322     -7.28418    0.33873
  1   323     -7.16453    0.21867
  1   324     -6.68388    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34115
  1 Sn   -0.00000    0.00136   -2.22482
  2 Sn   -0.00000    0.01375    1.64730
  3 O    -2.39024   -0.00029   -0.77464
  4 O     2.39024   -0.00029   -0.77464
  5 O     0.00000   -0.01513   -0.16730
  6 O     0.00000   -0.01472    0.13521
  7 Sn    0.00000   -0.00260    0.95740
  8 Sn   -0.00000    0.13659    0.51122
  9 O    -0.91681    0.01616   -0.03811
 10 O     0.91681    0.01616   -0.03811
 11 O    -0.00000    0.01880   -0.56882
 12 O    -0.00000    0.00453    0.01042
 13 Sn    0.00000   -0.00384    0.00564
 14 Sn   -0.00000    0.00235    0.01640
 15 O     0.00301    0.00587   -0.00498
 16 O    -0.00301    0.00587   -0.00498
 17 O    -0.00000    0.00278    0.01110
 18 O     0.00000   -0.00354   -0.01739
 19 Sn   -0.00000    0.03040    0.09734
 20 Sn   -0.00000    0.04618   -0.22089
 21 O    -0.04247    0.06056    0.05762
 22 O     0.04247    0.06056    0.05762
 23 O    -0.00000    0.01550   -0.04814
 24 O    -0.00000    0.00003    1.29803
 25 Sn    0.00000   -0.00596   -2.17817
 26 Sn    0.00000   -0.00052    1.62246
 27 O    -2.41243   -0.02534   -0.79462
 28 O     2.41243   -0.02534   -0.79462
 29 O    -0.00000    0.00139   -0.23092
 30 O    -0.00000    0.00164    0.16181
 31 Sn   -0.00000    0.02287    0.98918
 32 Sn    0.00000   -0.02202    0.67242
 33 O    -0.95447    0.03096   -0.09339
 34 O     0.95447    0.03096   -0.09339
 35 O    -0.00000    0.00860   -0.56841
 36 O     0.00000   -0.00338   -0.01155
 37 Sn   -0.00000    0.00502   -0.00461
 38 Sn   -0.00000    0.02142   -0.00310
 39 O     0.00944   -0.00477    0.00154
 40 O    -0.00944   -0.00477    0.00154
 41 O     0.00000   -0.01601    0.02588
 42 O     0.00000   -0.01738   -0.00721
 43 Sn    0.00000   -0.00625    0.04027
 44 Sn   -0.00000    0.03797   -0.22642
 45 O    -0.05792   -0.05641    0.04820
 46 O     0.05792   -0.05641    0.04820
 47 O     0.00000   -0.01244   -0.01783
 48 O     0.00000   -0.00171    1.34203
 49 Sn   -0.00000    0.00462   -2.17978
 50 Sn    0.00000   -0.01339    1.64580
 51 O    -2.41224    0.02553   -0.79429
 52 O     2.41224    0.02553   -0.79429
 53 O    -0.00000    0.01439   -0.16367
 54 O    -0.00000    0.01241    0.13465
 55 Sn    0.00000   -0.02194    0.99263
 56 Sn    0.00000   -0.10478    0.46621
 57 O    -0.96179   -0.03345   -0.08083
 58 O     0.96179   -0.03345   -0.08083
 59 O    -0.00000    0.01085   -0.58207
 60 O     0.00000   -0.00125   -0.00665
 61 Sn   -0.00000    0.01688    0.00366
 62 Sn    0.00000   -0.01430    0.00014
 63 O    -0.00342   -0.00318    0.00252
 64 O     0.00342   -0.00318    0.00252
 65 O    -0.00000    0.01122    0.02063
 66 O    -0.00000    0.01675   -0.01296
 67 Sn    0.00000   -0.00369    0.04744
 68 Sn    0.00000   -0.04344    0.06235
 69 O     0.04629    0.04236   -0.06154
 70 O    -0.04629    0.04236   -0.06154
 71 O     0.00000   -0.00798   -0.03912
 72 N    -0.00000    0.30788    0.20580
 73 N     0.00000   -0.32931   -0.14885
 74 O     0.00000   -0.17049    0.04534
 75 O    -0.00000    0.02716    0.02481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.023671   25.528804    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.884359   26.282619    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.765629   27.077296    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.944673   24.440798    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:38:31  -2.34   +inf  -458.033388    4      1      
iter:   2  20:40:16  -3.16  -3.04  -458.016752    5      1      
iter:   3  20:42:02  -3.66  -2.79  -458.000344    4      1      
iter:   4  20:43:49  -3.89  -3.37  -457.990279    3      1      
iter:   5  20:45:36  -3.78  -3.38  -457.988821    4      1      
iter:   6  20:47:23  -4.66  -3.65  -457.988574    3      1      
iter:   7  20:49:10  -5.00  -4.05  -457.988330    3      1      
iter:   8  20:50:57  -4.87  -4.07  -457.988800    3      1      
iter:   9  20:52:45  -5.27  -4.24  -457.988387    3      1      
iter:  10  20:54:28  -5.55  -4.24  -457.989182    3      1      
iter:  11  20:56:14  -5.92  -4.37  -457.988962    3      1      
iter:  12  20:58:01  -6.23  -4.45  -457.988814    2      1      
iter:  13  20:59:48  -6.59  -4.77  -457.988818    2      1      
iter:  14  21:01:36  -6.81  -4.83  -457.988660    3      1      
iter:  15  21:03:23  -6.99  -4.93  -457.988790    2      1      
iter:  16  21:05:10  -7.33  -5.10  -457.988733    2      1      
iter:  17  21:06:53  -8.34  -5.21  -457.988748    2      1      

Converged after 17 iterations.

Dipole moment: (-61.808903, -42.548797, -0.783050) |e|*Ang

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

Kinetic:       +816.528043
Potential:     -771.671046
External:        +0.000000
XC:            -522.441901
Entropy (-ST):   -0.562681
Local:          +19.877497
--------------------------
Free energy:   -458.270088
Extrapolated:  -457.988748

Fermi level: -7.16944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.28418    0.16868
  0   322     -7.27801    0.16613
  0   323     -7.16613    0.10927
  0   324     -7.02098    0.04105

  1   321     -7.29116    0.34292
  1   322     -7.28684    0.33950
  1   323     -7.16583    0.21822
  1   324     -6.68555    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34073
  1 Sn   -0.00000    0.00136   -2.22499
  2 Sn   -0.00000    0.01375    1.64693
  3 O    -2.39027   -0.00029   -0.77451
  4 O     2.39027   -0.00029   -0.77451
  5 O     0.00000   -0.01513   -0.16692
  6 O     0.00000   -0.01472    0.13532
  7 Sn    0.00000   -0.00261    0.95750
  8 Sn   -0.00000    0.13657    0.51149
  9 O    -0.91673    0.01615   -0.03809
 10 O     0.91673    0.01615   -0.03809
 11 O    -0.00000    0.01882   -0.56884
 12 O    -0.00000    0.00456    0.01009
 13 Sn    0.00000   -0.00402    0.00675
 14 Sn   -0.00000    0.00224    0.01661
 15 O     0.00287    0.00596   -0.00498
 16 O    -0.00287    0.00596   -0.00498
 17 O    -0.00000    0.00310    0.00997
 18 O     0.00000   -0.00330   -0.01717
 19 Sn   -0.00000    0.03039    0.09689
 20 Sn   -0.00000    0.04343   -0.21396
 21 O    -0.04101    0.05958    0.05571
 22 O     0.04101    0.05958    0.05571
 23 O    -0.00000    0.01623   -0.04842
 24 O    -0.00000    0.00003    1.29761
 25 Sn    0.00000   -0.00597   -2.17834
 26 Sn    0.00000   -0.00052    1.62210
 27 O    -2.41247   -0.02533   -0.79448
 28 O     2.41247   -0.02533   -0.79448
 29 O    -0.00000    0.00139   -0.23055
 30 O    -0.00000    0.00164    0.16194
 31 Sn   -0.00000    0.02287    0.98927
 32 Sn    0.00000   -0.02203    0.67269
 33 O    -0.95439    0.03097   -0.09335
 34 O     0.95439    0.03097   -0.09335
 35 O    -0.00000    0.00859   -0.56847
 36 O     0.00000   -0.00341   -0.01176
 37 Sn   -0.00000    0.00485   -0.00383
 38 Sn   -0.00000    0.02144   -0.00283
 39 O     0.00933   -0.00477    0.00159
 40 O    -0.00933   -0.00477    0.00159
 41 O     0.00000   -0.01623    0.02540
 42 O     0.00000   -0.01743   -0.00723
 43 Sn    0.00000   -0.00660    0.03952
 44 Sn   -0.00000    0.04159   -0.23648
 45 O    -0.05413   -0.05904    0.04616
 46 O     0.05413   -0.05904    0.04616
 47 O     0.00000   -0.01244   -0.01786
 48 O     0.00000   -0.00171    1.34161
 49 Sn   -0.00000    0.00463   -2.17995
 50 Sn    0.00000   -0.01339    1.64543
 51 O    -2.41227    0.02553   -0.79415
 52 O     2.41227    0.02553   -0.79415
 53 O    -0.00000    0.01440   -0.16331
 54 O    -0.00000    0.01241    0.13478
 55 Sn    0.00000   -0.02193    0.99267
 56 Sn    0.00000   -0.10476    0.46655
 57 O    -0.96171   -0.03347   -0.08080
 58 O     0.96171   -0.03347   -0.08080
 59 O    -0.00000    0.01085   -0.58213
 60 O     0.00000   -0.00125   -0.00701
 61 Sn   -0.00000    0.01722    0.00438
 62 Sn    0.00000   -0.01420    0.00084
 63 O    -0.00353   -0.00328    0.00243
 64 O     0.00353   -0.00328    0.00243
 65 O    -0.00000    0.01109    0.01964
 66 O    -0.00000    0.01658   -0.01292
 67 Sn    0.00000   -0.00337    0.04708
 68 Sn    0.00000   -0.04201    0.06375
 69 O     0.04578    0.04211   -0.05970
 70 O    -0.04578    0.04211   -0.05970
 71 O     0.00000   -0.00842   -0.03921
 72 N    -0.00000    0.28219    0.16410
 73 N     0.00000   -0.23181   -0.10004
 74 O     0.00000   -0.22237    0.04890
 75 O    -0.00000    0.04535    0.02549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.008443   25.519132    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.868175   26.270752    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.757300   27.057358    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.940316   24.440438    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:11:47  -2.53   +inf  -458.028459    4      1      
iter:   2  21:13:34  -3.31  -3.05  -458.018523    5      1      
iter:   3  21:15:21  -3.81  -2.77  -457.994749    4      1      
iter:   4  21:17:08  -4.15  -3.40  -457.987879    3      1      
iter:   5  21:18:55  -4.00  -3.47  -457.985981    4      1      
iter:   6  21:20:43  -4.63  -3.57  -457.986728    3      1      
iter:   7  21:22:30  -4.92  -4.07  -457.986241    3      1      
iter:   8  21:24:17  -5.22  -4.08  -457.987483    3      1      
iter:   9  21:26:04  -5.40  -4.15  -457.986525    3      1      
iter:  10  21:27:51  -5.68  -4.26  -457.986706    3      1      
iter:  11  21:29:38  -5.87  -4.34  -457.987201    3      1      
iter:  12  21:31:24  -6.26  -4.35  -457.986581    3      1      
iter:  13  21:33:11  -6.51  -4.50  -457.986918    3      1      
iter:  14  21:34:58  -6.65  -4.55  -457.986662    3      1      
iter:  15  21:36:45  -6.81  -4.75  -457.986725    2      1      
iter:  16  21:38:32  -6.95  -4.88  -457.986684    2      1      
iter:  17  21:40:18  -7.37  -5.05  -457.986680    1      1      
iter:  18  21:42:05  -7.71  -5.12  -457.986778    2      1      

Converged after 18 iterations.

Dipole moment: (-61.808801, -42.548742, -0.785376) |e|*Ang

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

Kinetic:       +816.808803
Potential:     -771.890121
External:        +0.000000
XC:            -522.504182
Entropy (-ST):   -0.562823
Local:          +19.880133
--------------------------
Free energy:   -458.268190
Extrapolated:  -457.986778

Fermi level: -7.17119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.28666    0.16897
  0   322     -7.27945    0.16600
  0   323     -7.16750    0.10906
  0   324     -7.02280    0.04108

  1   321     -7.29262    0.34270
  1   322     -7.28937    0.34012
  1   323     -7.16719    0.21779
  1   324     -6.68739    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34092
  1 Sn   -0.00000    0.00135   -2.22473
  2 Sn   -0.00000    0.01375    1.64714
  3 O    -2.39010   -0.00029   -0.77444
  4 O     2.39010   -0.00029   -0.77444
  5 O     0.00000   -0.01513   -0.16716
  6 O     0.00000   -0.01471    0.13511
  7 Sn    0.00000   -0.00261    0.95773
  8 Sn   -0.00000    0.13656    0.51179
  9 O    -0.91675    0.01616   -0.03821
 10 O     0.91675    0.01616   -0.03821
 11 O    -0.00000    0.01883   -0.56907
 12 O    -0.00000    0.00458    0.00986
 13 Sn    0.00000   -0.00415    0.00712
 14 Sn   -0.00000    0.00217    0.01654
 15 O     0.00276    0.00604   -0.00516
 16 O    -0.00276    0.00604   -0.00516
 17 O    -0.00000    0.00332    0.00902
 18 O     0.00000   -0.00312   -0.01764
 19 Sn   -0.00000    0.03010    0.09724
 20 Sn   -0.00000    0.04095   -0.20681
 21 O    -0.04015    0.05900    0.05462
 22 O     0.04015    0.05900    0.05462
 23 O    -0.00000    0.01677   -0.04681
 24 O    -0.00000    0.00003    1.29780
 25 Sn    0.00000   -0.00597   -2.17808
 26 Sn    0.00000   -0.00052    1.62231
 27 O    -2.41230   -0.02533   -0.79442
 28 O     2.41230   -0.02533   -0.79442
 29 O    -0.00000    0.00139   -0.23079
 30 O    -0.00000    0.00164    0.16173
 31 Sn   -0.00000    0.02286    0.98950
 32 Sn    0.00000   -0.02201    0.67297
 33 O    -0.95442    0.03097   -0.09346
 34 O     0.95442    0.03097   -0.09346
 35 O    -0.00000    0.00858   -0.56868
 36 O     0.00000   -0.00342   -0.01193
 37 Sn   -0.00000    0.00476   -0.00374
 38 Sn   -0.00000    0.02156   -0.00270
 39 O     0.00922   -0.00476    0.00146
 40 O    -0.00922   -0.00476    0.00146
 41 O     0.00000   -0.01635    0.02521
 42 O     0.00000   -0.01742   -0.00742
 43 Sn    0.00000   -0.00633    0.03962
 44 Sn   -0.00000    0.04305   -0.24238
 45 O    -0.05165   -0.06085    0.04452
 46 O     0.05165   -0.06085    0.04452
 47 O     0.00000   -0.01270   -0.01680
 48 O     0.00000   -0.00171    1.34180
 49 Sn   -0.00000    0.00463   -2.17969
 50 Sn    0.00000   -0.01338    1.64565
 51 O    -2.41210    0.02553   -0.79409
 52 O     2.41210    0.02553   -0.79409
 53 O    -0.00000    0.01440   -0.16355
 54 O    -0.00000    0.01241    0.13456
 55 Sn    0.00000   -0.02193    0.99293
 56 Sn    0.00000   -0.10476    0.46687
 57 O    -0.96174   -0.03348   -0.08091
 58 O     0.96174   -0.03348   -0.08091
 59 O    -0.00000    0.01084   -0.58235
 60 O     0.00000   -0.00125   -0.00731
 61 Sn   -0.00000    0.01743    0.00477
 62 Sn    0.00000   -0.01424    0.00123
 63 O    -0.00360   -0.00336    0.00232
 64 O     0.00360   -0.00336    0.00232
 65 O    -0.00000    0.01093    0.01892
 66 O    -0.00000    0.01641   -0.01327
 67 Sn    0.00000   -0.00331    0.04645
 68 Sn    0.00000   -0.04030    0.06485
 69 O     0.04541    0.04167   -0.05860
 70 O    -0.04541    0.04167   -0.05860
 71 O     0.00000   -0.00853   -0.03810
 72 N    -0.00000    0.07560    0.01111
 73 N    -0.00000    0.03281    0.05973
 74 O     0.00000   -0.22077    0.04833
 75 O    -0.00000    0.05590    0.01890

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.992525   25.508718    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.853102   26.258144    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.749560   27.037641    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.935389   24.439751    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:48:01  -2.55   +inf  -458.010961    4      1      
iter:   2  21:49:47  -3.39  -3.20  -457.989508    4      1      
iter:   3  21:51:35  -3.93  -2.96  -457.991131    4      1      
iter:   4  21:53:22  -3.89  -3.55  -457.983004    3      1      
iter:   5  21:55:05  -4.00  -3.40  -457.984386    4      1      
iter:   6  21:56:52  -5.03  -3.90  -457.984186    3      1      
iter:   7  21:58:38  -5.20  -4.15  -457.984190    3      1      
iter:   8  22:00:25  -5.19  -4.22  -457.984454    3      1      
iter:   9  22:02:08  -5.46  -4.31  -457.984231    3      1      
iter:  10  22:03:53  -5.76  -4.47  -457.984856    3      1      
iter:  11  22:05:47  -6.59  -4.44  -457.984635    2      1      
iter:  12  22:07:53  -6.31  -4.53  -457.984602    3      1      
iter:  13  22:09:58  -6.84  -4.84  -457.984450    2      1      
iter:  14  22:12:03  -7.35  -4.91  -457.984555    2      1      
iter:  15  22:14:09  -7.44  -5.01  -457.984522    2      1      

Converged after 15 iterations.

Dipole moment: (-61.808687, -42.548590, -0.785612) |e|*Ang

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

Kinetic:       +816.918782
Potential:     -771.978698
External:        +0.000000
XC:            -522.521895
Entropy (-ST):   -0.563152
Local:          +19.878865
--------------------------
Free energy:   -458.266098
Extrapolated:  -457.984522

Fermi level: -7.17175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.28796    0.16927
  0   322     -7.27966    0.16585
  0   323     -7.16796    0.10900
  0   324     -7.02288    0.04091

  1   321     -7.29292    0.34249
  1   322     -7.29071    0.34074
  1   323     -7.16764    0.21765
  1   324     -6.68745    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34060
  1 Sn   -0.00000    0.00135   -2.22453
  2 Sn   -0.00000    0.01375    1.64705
  3 O    -2.39045   -0.00029   -0.77496
  4 O     2.39045   -0.00029   -0.77496
  5 O     0.00000   -0.01512   -0.16741
  6 O     0.00000   -0.01471    0.13495
  7 Sn    0.00000   -0.00262    0.95781
  8 Sn   -0.00000    0.13655    0.51186
  9 O    -0.91673    0.01616   -0.03829
 10 O     0.91673    0.01616   -0.03829
 11 O    -0.00000    0.01885   -0.56919
 12 O    -0.00000    0.00461    0.00958
 13 Sn    0.00000   -0.00429    0.00783
 14 Sn   -0.00000    0.00209    0.01671
 15 O     0.00263    0.00610   -0.00519
 16 O    -0.00263    0.00610   -0.00519
 17 O    -0.00000    0.00356    0.00847
 18 O     0.00000   -0.00300   -0.01678
 19 Sn   -0.00000    0.02976    0.09481
 20 Sn   -0.00000    0.03891   -0.20406
 21 O    -0.03881    0.05798    0.05266
 22 O     0.03881    0.05798    0.05266
 23 O    -0.00000    0.01710   -0.04756
 24 O    -0.00000    0.00003    1.29748
 25 Sn    0.00000   -0.00597   -2.17788
 26 Sn    0.00000   -0.00052    1.62222
 27 O    -2.41265   -0.02533   -0.79494
 28 O     2.41265   -0.02533   -0.79494
 29 O    -0.00000    0.00139   -0.23103
 30 O    -0.00000    0.00164    0.16158
 31 Sn   -0.00000    0.02287    0.98956
 32 Sn    0.00000   -0.02202    0.67303
 33 O    -0.95441    0.03098   -0.09354
 34 O     0.95441    0.03098   -0.09354
 35 O    -0.00000    0.00859   -0.56880
 36 O     0.00000   -0.00342   -0.01211
 37 Sn   -0.00000    0.00462   -0.00322
 38 Sn   -0.00000    0.02156   -0.00240
 39 O     0.00912   -0.00475    0.00146
 40 O    -0.00912   -0.00475    0.00146
 41 O     0.00000   -0.01656    0.02511
 42 O     0.00000   -0.01747   -0.00679
 43 Sn    0.00000   -0.00634    0.03676
 44 Sn   -0.00000    0.04780   -0.25534
 45 O    -0.04832   -0.06270    0.04201
 46 O     0.04832   -0.06270    0.04201
 47 O     0.00000   -0.01237   -0.01763
 48 O     0.00000   -0.00170    1.34148
 49 Sn   -0.00000    0.00463   -2.17950
 50 Sn    0.00000   -0.01339    1.64556
 51 O    -2.41245    0.02553   -0.79461
 52 O     2.41245    0.02553   -0.79461
 53 O    -0.00000    0.01439   -0.16379
 54 O    -0.00000    0.01240    0.13441
 55 Sn    0.00000   -0.02192    0.99296
 56 Sn    0.00000   -0.10474    0.46699
 57 O    -0.96172   -0.03348   -0.08100
 58 O     0.96172   -0.03348   -0.08100
 59 O    -0.00000    0.01083   -0.58248
 60 O     0.00000   -0.00127   -0.00758
 61 Sn   -0.00000    0.01772    0.00521
 62 Sn    0.00000   -0.01417    0.00184
 63 O    -0.00370   -0.00343    0.00224
 64 O     0.00370   -0.00343    0.00224
 65 O    -0.00000    0.01083    0.01846
 66 O    -0.00000    0.01636   -0.01263
 67 Sn    0.00000   -0.00314    0.04517
 68 Sn    0.00000   -0.03938    0.06379
 69 O     0.04463    0.04108   -0.05674
 70 O    -0.04463    0.04108   -0.05674
 71 O     0.00000   -0.00891   -0.03836
 72 N    -0.00000    0.01190   -0.04780
 73 N    -0.00000    0.12285    0.06800
 74 O     0.00000   -0.29616    0.01086
 75 O    -0.00000    0.07275    0.01852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.985481   25.496530    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.839858   26.250440    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.737808   27.028646    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.932289   24.439739    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:21:50  -2.79   +inf  -458.015589    4      1      
iter:   2  22:23:56  -3.54  -3.13  -458.002280    5      1      
iter:   3  22:26:02  -3.97  -2.84  -457.989328    4      1      
iter:   4  22:28:07  -4.35  -3.53  -457.984566    3      1      
iter:   5  22:30:12  -4.24  -3.56  -457.983775    3      1      
iter:   6  22:32:19  -4.82  -3.69  -457.984774    3      1      
iter:   7  22:34:25  -5.11  -4.19  -457.984433    3      1      
iter:   8  22:36:30  -5.43  -4.20  -457.985287    3      1      
iter:   9  22:38:35  -5.60  -4.33  -457.984611    3      1      
iter:  10  22:40:40  -6.06  -4.37  -457.984799    3      1      
iter:  11  22:42:46  -6.22  -4.45  -457.985139    3      1      
iter:  12  22:44:51  -6.56  -4.47  -457.984620    3      1      
iter:  13  22:46:56  -6.75  -4.55  -457.984979    3      1      
iter:  14  22:49:02  -6.82  -4.64  -457.984797    3      1      
iter:  15  22:51:07  -7.05  -4.87  -457.984837    2      1      
iter:  16  22:53:13  -7.13  -4.98  -457.984793    2      1      
iter:  17  22:55:20  -7.54  -5.12  -457.984795    2      1      

Converged after 17 iterations.

Dipole moment: (-61.808637, -42.550220, -0.785701) |e|*Ang

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

Kinetic:       +817.113520
Potential:     -772.125013
External:        +0.000000
XC:            -522.569770
Entropy (-ST):   -0.563270
Local:          +19.878103
--------------------------
Free energy:   -458.266430
Extrapolated:  -457.984795

Fermi level: -7.17190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.28845    0.16941
  0   322     -7.27972    0.16581
  0   323     -7.16795    0.10892
  0   324     -7.02312    0.04095

  1   321     -7.29294    0.34239
  1   322     -7.29123    0.34104
  1   323     -7.16763    0.21748
  1   324     -6.68774    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.34026
  1 Sn   -0.00000    0.00135   -2.22501
  2 Sn   -0.00000    0.01375    1.64653
  3 O    -2.39027   -0.00029   -0.77473
  4 O     2.39027   -0.00029   -0.77473
  5 O     0.00000   -0.01513   -0.16710
  6 O     0.00000   -0.01471    0.13515
  7 Sn    0.00000   -0.00262    0.95769
  8 Sn   -0.00000    0.13655    0.51203
  9 O    -0.91666    0.01617   -0.03829
 10 O     0.91666    0.01617   -0.03829
 11 O    -0.00000    0.01886   -0.56917
 12 O    -0.00000    0.00462    0.00942
 13 Sn    0.00000   -0.00437    0.00818
 14 Sn   -0.00000    0.00204    0.01660
 15 O     0.00261    0.00617   -0.00534
 16 O    -0.00261    0.00617   -0.00534
 17 O    -0.00000    0.00366    0.00738
 18 O     0.00000   -0.00291   -0.01736
 19 Sn   -0.00000    0.02992    0.09641
 20 Sn   -0.00000    0.03793   -0.19367
 21 O    -0.03857    0.05777    0.05255
 22 O     0.03857    0.05777    0.05255
 23 O    -0.00000    0.01733   -0.04566
 24 O    -0.00000    0.00003    1.29714
 25 Sn    0.00000   -0.00597   -2.17836
 26 Sn    0.00000   -0.00052    1.62170
 27 O    -2.41247   -0.02533   -0.79470
 28 O     2.41247   -0.02533   -0.79470
 29 O    -0.00000    0.00139   -0.23073
 30 O    -0.00000    0.00164    0.16177
 31 Sn   -0.00000    0.02286    0.98943
 32 Sn    0.00000   -0.02201    0.67320
 33 O    -0.95434    0.03098   -0.09353
 34 O     0.95434    0.03098   -0.09353
 35 O    -0.00000    0.00857   -0.56878
 36 O     0.00000   -0.00346   -0.01222
 37 Sn   -0.00000    0.00459   -0.00303
 38 Sn   -0.00000    0.02163   -0.00249
 39 O     0.00908   -0.00477    0.00131
 40 O    -0.00908   -0.00477    0.00131
 41 O     0.00000   -0.01654    0.02465
 42 O     0.00000   -0.01724   -0.00746
 43 Sn    0.00000   -0.00651    0.03832
 44 Sn   -0.00000    0.04620   -0.25483
 45 O    -0.04682   -0.06385    0.04070
 46 O     0.04682   -0.06385    0.04070
 47 O     0.00000   -0.01271   -0.01656
 48 O     0.00000   -0.00172    1.34115
 49 Sn   -0.00000    0.00463   -2.17997
 50 Sn    0.00000   -0.01338    1.64504
 51 O    -2.41227    0.02552   -0.79437
 52 O     2.41227    0.02552   -0.79437
 53 O    -0.00000    0.01439   -0.16348
 54 O    -0.00000    0.01240    0.13460
 55 Sn    0.00000   -0.02192    0.99286
 56 Sn    0.00000   -0.10475    0.46715
 57 O    -0.96166   -0.03349   -0.08099
 58 O     0.96166   -0.03349   -0.08099
 59 O    -0.00000    0.01084   -0.58246
 60 O     0.00000   -0.00125   -0.00776
 61 Sn   -0.00000    0.01780    0.00543
 62 Sn    0.00000   -0.01418    0.00195
 63 O    -0.00369   -0.00347    0.00210
 64 O     0.00369   -0.00347    0.00210
 65 O    -0.00000    0.01070    0.01773
 66 O    -0.00000    0.01609   -0.01322
 67 Sn    0.00000   -0.00298    0.04527
 68 Sn    0.00000   -0.03739    0.06590
 69 O     0.04401    0.04055   -0.05597
 70 O    -0.04401    0.04055   -0.05597
 71 O     0.00000   -0.00876   -0.03697
 72 N     0.00000   -0.14047   -0.08909
 73 N    -0.00000    0.42682    0.23124
 74 O     0.00000   -0.39286    0.01480
 75 O    -0.00000    0.06339    0.01801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.982628   25.485439    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.829681   26.244826    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.721498   27.026166    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.930869   24.440496    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:59:26  -2.85   +inf  -458.037036    4      1      
iter:   2  23:01:31  -3.49  -3.00  -458.041675    5      1      
iter:   3  23:03:36  -3.85  -2.70  -457.995046    4      1      
iter:   4  23:05:41  -4.39  -3.33  -457.988585    3      1      
iter:   5  23:07:48  -4.24  -3.57  -457.985553    3      1      
iter:   6  23:09:52  -4.39  -3.51  -457.986739    4      1      
iter:   7  23:11:56  -5.00  -3.99  -457.985897    3      1      
iter:   8  23:14:02  -5.59  -4.10  -457.986155    3      1      
iter:   9  23:16:09  -5.58  -4.15  -457.986032    3      1      
iter:  10  23:18:14  -5.63  -4.32  -457.985956    3      1      
iter:  11  23:20:20  -5.68  -4.34  -457.986856    3      1      
iter:  12  23:22:24  -6.17  -4.28  -457.986292    2      1      
iter:  13  23:24:30  -6.42  -4.45  -457.986332    2      1      
iter:  14  23:26:36  -6.56  -4.56  -457.986212    3      1      
iter:  15  23:28:41  -6.65  -4.73  -457.986147    2      1      
iter:  16  23:30:47  -7.15  -4.92  -457.986152    2      1      
iter:  17  23:32:52  -7.33  -5.02  -457.986098    2      1      
iter:  18  23:35:00  -7.68  -5.09  -457.986231    2      1      

Converged after 18 iterations.

Dipole moment: (-61.808565, -42.551184, -0.783462) |e|*Ang

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

Kinetic:       +817.579417
Potential:     -772.481281
External:        +0.000000
XC:            -522.684573
Entropy (-ST):   -0.562999
Local:          +19.881706
--------------------------
Free energy:   -458.267730
Extrapolated:  -457.986231

Fermi level: -7.16946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.28588    0.16936
  0   322     -7.27716    0.16576
  0   323     -7.16537    0.10884
  0   324     -7.02105    0.04107

  1   321     -7.29042    0.34233
  1   322     -7.28866    0.34094
  1   323     -7.16504    0.21732
  1   324     -6.68569    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34115
  1 Sn   -0.00000    0.00135   -2.22449
  2 Sn   -0.00000    0.01375    1.64739
  3 O    -2.39021   -0.00029   -0.77450
  4 O     2.39021   -0.00029   -0.77450
  5 O     0.00000   -0.01513   -0.16744
  6 O     0.00000   -0.01471    0.13483
  7 Sn    0.00000   -0.00261    0.95815
  8 Sn   -0.00000    0.13655    0.51230
  9 O    -0.91674    0.01617   -0.03833
 10 O     0.91674    0.01617   -0.03833
 11 O    -0.00000    0.01886   -0.56939
 12 O    -0.00000    0.00460    0.00938
 13 Sn    0.00000   -0.00428    0.00834
 14 Sn   -0.00000    0.00206    0.01683
 15 O     0.00248    0.00618   -0.00538
 16 O    -0.00248    0.00618   -0.00538
 17 O    -0.00000    0.00373    0.00675
 18 O     0.00000   -0.00285   -0.01749
 19 Sn   -0.00000    0.02930    0.09498
 20 Sn   -0.00000    0.03776   -0.18643
 21 O    -0.03798    0.05665    0.05091
 22 O     0.03798    0.05665    0.05091
 23 O    -0.00000    0.01738   -0.04552
 24 O    -0.00000    0.00003    1.29803
 25 Sn    0.00000   -0.00597   -2.17784
 26 Sn    0.00000   -0.00052    1.62254
 27 O    -2.41241   -0.02534   -0.79448
 28 O     2.41241   -0.02534   -0.79448
 29 O    -0.00000    0.00139   -0.23106
 30 O    -0.00000    0.00164    0.16145
 31 Sn   -0.00000    0.02286    0.98990
 32 Sn    0.00000   -0.02201    0.67345
 33 O    -0.95442    0.03098   -0.09358
 34 O     0.95442    0.03098   -0.09358
 35 O    -0.00000    0.00857   -0.56900
 36 O     0.00000   -0.00346   -0.01228
 37 Sn   -0.00000    0.00453   -0.00294
 38 Sn   -0.00000    0.02168   -0.00209
 39 O     0.00895   -0.00475    0.00129
 40 O    -0.00895   -0.00475    0.00129
 41 O     0.00000   -0.01633    0.02459
 42 O     0.00000   -0.01702   -0.00719
 43 Sn    0.00000   -0.00580    0.03660
 44 Sn   -0.00000    0.04563   -0.24480
 45 O    -0.04574   -0.06200    0.03870
 46 O     0.04574   -0.06200    0.03870
 47 O     0.00000   -0.01229   -0.01633
 48 O     0.00000   -0.00171    1.34203
 49 Sn   -0.00000    0.00463   -2.17945
 50 Sn    0.00000   -0.01338    1.64589
 51 O    -2.41221    0.02553   -0.79415
 52 O     2.41221    0.02553   -0.79415
 53 O    -0.00000    0.01440   -0.16382
 54 O    -0.00000    0.01241    0.13428
 55 Sn    0.00000   -0.02192    0.99334
 56 Sn    0.00000   -0.10475    0.46739
 57 O    -0.96174   -0.03349   -0.08103
 58 O     0.96174   -0.03349   -0.08103
 59 O    -0.00000    0.01084   -0.58269
 60 O     0.00000   -0.00123   -0.00783
 61 Sn   -0.00000    0.01774    0.00570
 62 Sn    0.00000   -0.01424    0.00239
 63 O    -0.00380   -0.00349    0.00215
 64 O     0.00380   -0.00349    0.00215
 65 O    -0.00000    0.01045    0.01774
 66 O    -0.00000    0.01585   -0.01306
 67 Sn    0.00000   -0.00309    0.04391
 68 Sn    0.00000   -0.03558    0.06430
 69 O     0.04289    0.03894   -0.05495
 70 O    -0.04289    0.03894   -0.05495
 71 O     0.00000   -0.00916   -0.03698
 72 N     0.00000   -0.28177   -0.26248
 73 N    -0.00000    0.43260    0.23142
 74 O     0.00000   -0.25007    0.17759
 75 O    -0.00000    0.05888    0.01179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.991221   25.477142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.825742   26.247302    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.705956   27.039900    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.933630   24.441674    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:05  -2.84   +inf  -458.000253    4      1      
iter:   2  23:41:10  -3.60  -3.42  -457.986459    4      1      
iter:   3  23:43:16  -4.07  -3.20  -457.991362    4      1      
iter:   4  23:45:21  -4.43  -3.75  -457.991077    3      1      
iter:   5  23:47:26  -4.60  -3.86  -457.990595    3      1      
iter:   6  23:49:33  -4.84  -3.91  -457.991520    3      1      
iter:   7  23:51:39  -5.08  -4.20  -457.991472    3      1      
iter:   8  23:53:46  -5.26  -4.30  -457.991315    3      1      
iter:   9  23:55:50  -5.69  -4.36  -457.991516    3      1      
iter:  10  23:57:55  -6.17  -4.43  -457.991150    2      1      
iter:  11  00:00:01  -6.37  -4.53  -457.991242    3      1      
iter:  12  00:02:05  -6.80  -4.62  -457.991451    3      1      
iter:  13  00:04:10  -7.17  -4.70  -457.991283    3      1      
iter:  14  00:06:17  -6.87  -4.78  -457.991376    2      1      
iter:  15  00:08:23  -7.26  -5.00  -457.991366    2      1      
iter:  16  00:10:29  -7.49  -5.09  -457.991363    2      1      

Converged after 16 iterations.

Dipole moment: (-61.808580, -42.555258, -0.780521) |e|*Ang

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

Kinetic:       +817.884031
Potential:     -772.712108
External:        +0.000000
XC:            -522.761624
Entropy (-ST):   -0.562947
Local:          +19.879812
--------------------------
Free energy:   -458.272836
Extrapolated:  -457.991363

Fermi level: -7.16755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.28371    0.16925
  0   322     -7.27544    0.16584
  0   323     -7.16367    0.10896
  0   324     -7.01875    0.04094

  1   321     -7.28872    0.34249
  1   322     -7.28647    0.34071
  1   323     -7.16336    0.21757
  1   324     -6.68338    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34037
  1 Sn   -0.00000    0.00136   -2.22472
  2 Sn   -0.00000    0.01375    1.64696
  3 O    -2.39023   -0.00029   -0.77487
  4 O     2.39023   -0.00029   -0.77487
  5 O     0.00000   -0.01513   -0.16744
  6 O     0.00000   -0.01471    0.13490
  7 Sn    0.00000   -0.00261    0.95796
  8 Sn   -0.00000    0.13656    0.51225
  9 O    -0.91673    0.01616   -0.03833
 10 O     0.91673    0.01616   -0.03833
 11 O    -0.00000    0.01885   -0.56926
 12 O    -0.00000    0.00460    0.00949
 13 Sn    0.00000   -0.00410    0.00798
 14 Sn   -0.00000    0.00211    0.01671
 15 O     0.00251    0.00611   -0.00531
 16 O    -0.00251    0.00611   -0.00531
 17 O    -0.00000    0.00359    0.00680
 18 O     0.00000   -0.00291   -0.01717
 19 Sn   -0.00000    0.02949    0.09483
 20 Sn   -0.00000    0.03888   -0.18311
 21 O    -0.03847    0.05666    0.05164
 22 O     0.03847    0.05666    0.05164
 23 O    -0.00000    0.01721   -0.04483
 24 O    -0.00000    0.00003    1.29724
 25 Sn    0.00000   -0.00597   -2.17807
 26 Sn    0.00000   -0.00052    1.62211
 27 O    -2.41243   -0.02533   -0.79484
 28 O     2.41243   -0.02533   -0.79484
 29 O    -0.00000    0.00139   -0.23107
 30 O    -0.00000    0.00164    0.16152
 31 Sn   -0.00000    0.02286    0.98972
 32 Sn    0.00000   -0.02202    0.67343
 33 O    -0.95441    0.03098   -0.09358
 34 O     0.95441    0.03098   -0.09358
 35 O    -0.00000    0.00858   -0.56885
 36 O     0.00000   -0.00346   -0.01216
 37 Sn   -0.00000    0.00454   -0.00319
 38 Sn   -0.00000    0.02160   -0.00241
 39 O     0.00896   -0.00474    0.00133
 40 O    -0.00896   -0.00474    0.00133
 41 O     0.00000   -0.01599    0.02468
 42 O     0.00000   -0.01671   -0.00707
 43 Sn    0.00000   -0.00594    0.03641
 44 Sn   -0.00000    0.04295   -0.22834
 45 O    -0.04734   -0.05911    0.03952
 46 O     0.04734   -0.05911    0.03952
 47 O     0.00000   -0.01239   -0.01624
 48 O     0.00000   -0.00171    1.34125
 49 Sn   -0.00000    0.00463   -2.17968
 50 Sn    0.00000   -0.01339    1.64546
 51 O    -2.41223    0.02553   -0.79451
 52 O     2.41223    0.02553   -0.79451
 53 O    -0.00000    0.01440   -0.16382
 54 O    -0.00000    0.01241    0.13435
 55 Sn    0.00000   -0.02192    0.99316
 56 Sn    0.00000   -0.10475    0.46731
 57 O    -0.96173   -0.03348   -0.08103
 58 O     0.96173   -0.03348   -0.08103
 59 O    -0.00000    0.01083   -0.58254
 60 O     0.00000   -0.00124   -0.00762
 61 Sn   -0.00000    0.01755    0.00522
 62 Sn    0.00000   -0.01422    0.00195
 63 O    -0.00378   -0.00343    0.00222
 64 O     0.00378   -0.00343    0.00222
 65 O    -0.00000    0.01034    0.01826
 66 O    -0.00000    0.01563   -0.01277
 67 Sn    0.00000   -0.00307    0.04385
 68 Sn    0.00000   -0.03480    0.06423
 69 O     0.04259    0.03830   -0.05546
 70 O    -0.04259    0.03830   -0.05546
 71 O     0.00000   -0.00892   -0.03680
 72 N     0.00000   -0.48954   -0.40482
 73 N    -0.00000    0.46386    0.32174
 74 O     0.00000   -0.18193    0.27922
 75 O    -0.00000    0.06109    0.00388

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.009061   25.472480    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.830246   26.256359    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.693406   27.066853    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.938512   24.442970    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:36  -2.48   +inf  -457.998605    3      1      
iter:   2  00:16:42  -3.28  -3.52  -458.000352    3      1      
iter:   3  00:18:48  -3.77  -3.54  -457.998883    3      1      
iter:   4  00:20:54  -3.87  -3.91  -457.996478    3      1      
iter:   5  00:22:58  -4.16  -3.92  -458.000185    3      1      
iter:   6  00:25:03  -4.60  -3.89  -457.997794    3      1      
iter:   7  00:27:08  -5.24  -4.23  -457.997817    3      1      
iter:   8  00:29:13  -5.10  -4.30  -457.997545    3      1      
iter:   9  00:31:18  -5.50  -4.50  -457.997595    2      1      
iter:  10  00:33:23  -5.84  -4.58  -457.997652    2      1      
iter:  11  00:35:30  -6.44  -4.71  -457.997705    2      1      
iter:  12  00:37:34  -6.49  -4.79  -457.997820    2      1      
iter:  13  00:39:39  -7.25  -4.93  -457.997602    2      1      
iter:  14  00:41:44  -7.25  -4.94  -457.997805    2      1      
iter:  15  00:43:51  -7.55  -5.04  -457.997741    2      1      

Converged after 15 iterations.

Dipole moment: (-61.808637, -42.561016, -0.776071) |e|*Ang

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

Kinetic:       +817.830592
Potential:     -772.664595
External:        +0.000000
XC:            -522.762369
Entropy (-ST):   -0.562555
Local:          +19.879908
--------------------------
Free energy:   -458.279019
Extrapolated:  -457.997741

Fermi level: -7.16364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.27892    0.16889
  0   322     -7.27167    0.16590
  0   323     -7.16009    0.10914
  0   324     -7.01513    0.04103

  1   321     -7.28493    0.34258
  1   322     -7.28163    0.33997
  1   323     -7.15979    0.21794
  1   324     -6.67973    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34099
  1 Sn   -0.00000    0.00136   -2.22475
  2 Sn   -0.00000    0.01375    1.64696
  3 O    -2.39035   -0.00029   -0.77480
  4 O     2.39035   -0.00029   -0.77480
  5 O     0.00000   -0.01513   -0.16743
  6 O     0.00000   -0.01471    0.13500
  7 Sn    0.00000   -0.00261    0.95797
  8 Sn   -0.00000    0.13657    0.51209
  9 O    -0.91674    0.01615   -0.03824
 10 O     0.91674    0.01615   -0.03824
 11 O    -0.00000    0.01883   -0.56927
 12 O    -0.00000    0.00456    0.00948
 13 Sn    0.00000   -0.00380    0.00779
 14 Sn   -0.00000    0.00222    0.01711
 15 O     0.00266    0.00598   -0.00530
 16 O    -0.00266    0.00598   -0.00530
 17 O    -0.00000    0.00327    0.00700
 18 O     0.00000   -0.00320   -0.01706
 19 Sn   -0.00000    0.02963    0.09409
 20 Sn   -0.00000    0.04146   -0.18858
 21 O    -0.03931    0.05687    0.05277
 22 O     0.03931    0.05687    0.05277
 23 O    -0.00000    0.01642   -0.04461
 24 O    -0.00000    0.00003    1.29787
 25 Sn    0.00000   -0.00597   -2.17810
 26 Sn    0.00000   -0.00052    1.62213
 27 O    -2.41255   -0.02534   -0.79478
 28 O     2.41255   -0.02534   -0.79478
 29 O    -0.00000    0.00139   -0.23106
 30 O    -0.00000    0.00164    0.16162
 31 Sn   -0.00000    0.02286    0.98973
 32 Sn    0.00000   -0.02204    0.67329
 33 O    -0.95440    0.03097   -0.09351
 34 O     0.95440    0.03097   -0.09351
 35 O    -0.00000    0.00859   -0.56889
 36 O     0.00000   -0.00343   -0.01226
 37 Sn   -0.00000    0.00462   -0.00303
 38 Sn   -0.00000    0.02150   -0.00223
 39 O     0.00907   -0.00474    0.00124
 40 O    -0.00907   -0.00474    0.00124
 41 O     0.00000   -0.01555    0.02435
 42 O     0.00000   -0.01638   -0.00716
 43 Sn    0.00000   -0.00590    0.03527
 44 Sn   -0.00000    0.03802   -0.20979
 45 O    -0.04979   -0.05558    0.04028
 46 O     0.04979   -0.05558    0.04028
 47 O     0.00000   -0.01207   -0.01663
 48 O     0.00000   -0.00172    1.34187
 49 Sn   -0.00000    0.00463   -2.17971
 50 Sn    0.00000   -0.01338    1.64547
 51 O    -2.41235    0.02553   -0.79445
 52 O     2.41235    0.02553   -0.79445
 53 O    -0.00000    0.01439   -0.16381
 54 O    -0.00000    0.01241    0.13446
 55 Sn    0.00000   -0.02192    0.99314
 56 Sn    0.00000   -0.10474    0.46710
 57 O    -0.96173   -0.03347   -0.08095
 58 O     0.96173   -0.03347   -0.08095
 59 O    -0.00000    0.01084   -0.58257
 60 O     0.00000   -0.00123   -0.00752
 61 Sn   -0.00000    0.01717    0.00514
 62 Sn    0.00000   -0.01423    0.00183
 63 O    -0.00368   -0.00332    0.00223
 64 O     0.00368   -0.00332    0.00223
 65 O    -0.00000    0.01033    0.01889
 66 O    -0.00000    0.01556   -0.01274
 67 Sn    0.00000   -0.00311    0.04375
 68 Sn    0.00000   -0.03520    0.06194
 69 O     0.04236    0.03784   -0.05634
 70 O    -0.04236    0.03784   -0.05634
 71 O     0.00000   -0.00867   -0.03684
 72 N     0.00000   -0.54888   -0.38466
 73 N    -0.00000    0.51311    0.35623
 74 O     0.00000   -0.00668    0.19812
 75 O    -0.00000    0.05258   -0.00037

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.033471   25.472279    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.843188   26.270329    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.685642   27.102368    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.946393   24.444780    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:50:08  -2.23   +inf  -458.004766    3      1      
iter:   2  00:52:13  -2.99  -3.09  -458.088511    4      1      
iter:   3  00:54:19  -3.51  -2.84  -458.014827    4      1      
iter:   4  00:56:26  -3.82  -3.40  -458.005597    4      1      
iter:   5  00:58:31  -3.71  -3.58  -458.003013    3      1      
iter:   6  01:00:34  -4.44  -3.75  -458.004393    3      1      
iter:   7  01:02:39  -4.77  -4.01  -458.003644    3      1      
iter:   8  01:04:45  -4.92  -4.15  -458.004591    3      1      
iter:   9  01:06:49  -5.21  -4.13  -458.003544    3      1      
iter:  10  01:08:54  -5.58  -4.34  -458.003730    2      1      
iter:  11  01:11:01  -5.92  -4.59  -458.003712    2      1      
iter:  12  01:13:06  -6.50  -4.62  -458.003611    2      1      
iter:  13  01:15:11  -6.52  -4.65  -458.003922    3      1      
iter:  14  01:17:16  -6.97  -4.89  -458.003827    2      1      
iter:  15  01:19:22  -7.02  -5.02  -458.003863    2      1      
iter:  16  01:21:28  -7.23  -5.09  -458.003785    2      1      
iter:  17  01:23:36  -7.82  -5.37  -458.003773    2      1      

Converged after 17 iterations.

Dipole moment: (-61.808781, -42.565397, -0.772153) |e|*Ang

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

Kinetic:       +817.441649
Potential:     -772.356215
External:        +0.000000
XC:            -522.689541
Entropy (-ST):   -0.562250
Local:          +19.881459
--------------------------
Free energy:   -458.284898
Extrapolated:  -458.003773

Fermi level: -7.16047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.27461    0.16843
  0   322     -7.26899    0.16611
  0   323     -7.15743    0.10942
  0   324     -7.01198    0.04104

  1   321     -7.28226    0.34297
  1   322     -7.27725    0.33900
  1   323     -7.15716    0.21854
  1   324     -6.67659    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34091
  1 Sn   -0.00000    0.00136   -2.22442
  2 Sn   -0.00000    0.01375    1.64760
  3 O    -2.39050   -0.00029   -0.77443
  4 O     2.39050   -0.00029   -0.77443
  5 O     0.00000   -0.01513   -0.16700
  6 O     0.00000   -0.01472    0.13512
  7 Sn    0.00000   -0.00261    0.95794
  8 Sn   -0.00000    0.13659    0.51182
  9 O    -0.91674    0.01613   -0.03816
 10 O     0.91674    0.01613   -0.03816
 11 O    -0.00000    0.01880   -0.56922
 12 O    -0.00000    0.00452    0.00970
 13 Sn    0.00000   -0.00334    0.00709
 14 Sn   -0.00000    0.00241    0.01759
 15 O     0.00282    0.00577   -0.00514
 16 O    -0.00282    0.00577   -0.00514
 17 O    -0.00000    0.00285    0.00776
 18 O     0.00000   -0.00357   -0.01663
 19 Sn   -0.00000    0.02968    0.09197
 20 Sn   -0.00000    0.04582   -0.19438
 21 O    -0.04038    0.05697    0.05356
 22 O     0.04038    0.05697    0.05356
 23 O    -0.00000    0.01554   -0.04633
 24 O    -0.00000    0.00003    1.29779
 25 Sn    0.00000   -0.00596   -2.17777
 26 Sn    0.00000   -0.00052    1.62277
 27 O    -2.41270   -0.02534   -0.79441
 28 O     2.41270   -0.02534   -0.79441
 29 O    -0.00000    0.00140   -0.23063
 30 O    -0.00000    0.00165    0.16175
 31 Sn   -0.00000    0.02286    0.98972
 32 Sn    0.00000   -0.02207    0.67306
 33 O    -0.95437    0.03098   -0.09344
 34 O     0.95437    0.03098   -0.09344
 35 O    -0.00000    0.00863   -0.56884
 36 O     0.00000   -0.00338   -0.01215
 37 Sn   -0.00000    0.00467   -0.00313
 38 Sn   -0.00000    0.02125   -0.00205
 39 O     0.00920   -0.00468    0.00135
 40 O    -0.00920   -0.00468    0.00135
 41 O     0.00000   -0.01497    0.02459
 42 O     0.00000   -0.01594   -0.00676
 43 Sn    0.00000   -0.00556    0.03352
 44 Sn   -0.00000    0.03372   -0.18584
 45 O    -0.05356   -0.05005    0.04176
 46 O     0.05356   -0.05005    0.04176
 47 O     0.00000   -0.01132   -0.01875
 48 O     0.00000   -0.00171    1.34180
 49 Sn   -0.00000    0.00462   -2.17940
 50 Sn    0.00000   -0.01338    1.64611
 51 O    -2.41250    0.02553   -0.79408
 52 O     2.41250    0.02553   -0.79408
 53 O    -0.00000    0.01439   -0.16338
 54 O    -0.00000    0.01241    0.13460
 55 Sn    0.00000   -0.02193    0.99305
 56 Sn    0.00000   -0.10473    0.46677
 57 O    -0.96172   -0.03344   -0.08088
 58 O     0.96172   -0.03344   -0.08088
 59 O    -0.00000    0.01083   -0.58251
 60 O     0.00000   -0.00125   -0.00712
 61 Sn   -0.00000    0.01667    0.00445
 62 Sn    0.00000   -0.01418    0.00143
 63 O    -0.00360   -0.00317    0.00241
 64 O     0.00360   -0.00317    0.00241
 65 O    -0.00000    0.01031    0.02034
 66 O    -0.00000    0.01546   -0.01222
 67 Sn    0.00000   -0.00360    0.04339
 68 Sn    0.00000   -0.03656    0.05794
 69 O     0.04233    0.03726   -0.05847
 70 O    -0.04233    0.03726   -0.05847
 71 O     0.00000   -0.00878   -0.03900
 72 N     0.00000   -0.34081   -0.31990
 73 N    -0.00000    0.24056    0.20771
 74 O     0.00000   -0.01172    0.16591
 75 O    -0.00000    0.03072   -0.00275

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    2.049821   25.466906    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.849634   26.277305    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.673532   27.129667    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.952693   24.446615    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:40  -2.47   +inf  -458.005339    3      1      
iter:   2  01:29:47  -3.16  -3.08  -458.109299    4      1      
iter:   3  01:31:53  -3.65  -2.81  -458.021786    5      1      
iter:   4  01:33:58  -4.04  -3.32  -458.013453    4      1      
iter:   5  01:36:03  -3.99  -3.61  -458.007064    4      1      
iter:   6  01:38:09  -4.49  -3.59  -458.009829    3      1      
iter:   7  01:40:15  -4.96  -3.99  -458.008324    3      1      
iter:   8  01:42:19  -5.36  -4.05  -458.009119    2      1      
iter:   9  01:44:24  -5.36  -4.18  -458.008697    3      1      
iter:  10  01:46:30  -5.51  -4.31  -458.008908    3      1      
iter:  11  01:48:35  -5.73  -4.39  -458.008692    3      1      
iter:  12  01:50:40  -6.41  -4.61  -458.008574    2      1      
iter:  13  01:52:45  -6.88  -4.62  -458.009056    3      1      
iter:  14  01:54:51  -6.53  -4.62  -458.008681    3      1      
iter:  15  01:56:56  -7.04  -4.98  -458.008716    2      1      
iter:  16  01:59:02  -7.44  -5.02  -458.008745    2      1      

Converged after 16 iterations.

Dipole moment: (-61.808832, -42.570623, -0.768981) |e|*Ang

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

Kinetic:       +816.921923
Potential:     -771.944482
External:        +0.000000
XC:            -522.584485
Entropy (-ST):   -0.561844
Local:          +19.879222
--------------------------
Free energy:   -458.289667
Extrapolated:  -458.008745

Fermi level: -7.15739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.27064    0.16807
  0   322     -7.26628    0.16626
  0   323     -7.15457    0.10955
  0   324     -7.00924    0.04116

  1   321     -7.27951    0.34324
  1   322     -7.27322    0.33824
  1   323     -7.15431    0.21881
  1   324     -6.67387    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34145
  1 Sn   -0.00000    0.00136   -2.22349
  2 Sn   -0.00000    0.01375    1.64881
  3 O    -2.39053   -0.00029   -0.77380
  4 O     2.39053   -0.00029   -0.77380
  5 O     0.00000   -0.01514   -0.16690
  6 O     0.00000   -0.01472    0.13501
  7 Sn    0.00000   -0.00259    0.95838
  8 Sn   -0.00000    0.13660    0.51185
  9 O    -0.91684    0.01613   -0.03804
 10 O     0.91684    0.01613   -0.03804
 11 O    -0.00000    0.01878   -0.56915
 12 O    -0.00000    0.00446    0.01021
 13 Sn    0.00000   -0.00302    0.00611
 14 Sn   -0.00000    0.00254    0.01743
 15 O     0.00284    0.00566   -0.00492
 16 O    -0.00284    0.00566   -0.00492
 17 O    -0.00000    0.00252    0.00882
 18 O     0.00000   -0.00379   -0.01682
 19 Sn   -0.00000    0.02936    0.08988
 20 Sn   -0.00000    0.04868   -0.19965
 21 O    -0.04140    0.05711    0.05404
 22 O     0.04140    0.05711    0.05404
 23 O    -0.00000    0.01473   -0.04675
 24 O    -0.00000    0.00003    1.29833
 25 Sn    0.00000   -0.00597   -2.17684
 26 Sn    0.00000   -0.00052    1.62397
 27 O    -2.41273   -0.02534   -0.79377
 28 O     2.41273   -0.02534   -0.79377
 29 O    -0.00000    0.00140   -0.23052
 30 O    -0.00000    0.00165    0.16163
 31 Sn   -0.00000    0.02285    0.99016
 32 Sn    0.00000   -0.02207    0.67310
 33 O    -0.95447    0.03096   -0.09333
 34 O     0.95447    0.03096   -0.09333
 35 O    -0.00000    0.00863   -0.56877
 36 O     0.00000   -0.00335   -0.01175
 37 Sn   -0.00000    0.00483   -0.00387
 38 Sn   -0.00000    0.02125   -0.00232
 39 O     0.00920   -0.00470    0.00149
 40 O    -0.00920   -0.00470    0.00149
 41 O     0.00000   -0.01458    0.02504
 42 O     0.00000   -0.01573   -0.00674
 43 Sn    0.00000   -0.00503    0.03102
 44 Sn   -0.00000    0.02991   -0.16144
 45 O    -0.05690   -0.04530    0.04228
 46 O     0.05690   -0.04530    0.04228
 47 O     0.00000   -0.01095   -0.01943
 48 O     0.00000   -0.00171    1.34233
 49 Sn   -0.00000    0.00462   -2.17846
 50 Sn    0.00000   -0.01338    1.64730
 51 O    -2.41253    0.02553   -0.79344
 52 O     2.41253    0.02553   -0.79344
 53 O    -0.00000    0.01440   -0.16327
 54 O    -0.00000    0.01241    0.13448
 55 Sn    0.00000   -0.02193    0.99355
 56 Sn    0.00000   -0.10475    0.46669
 57 O    -0.96182   -0.03344   -0.08076
 58 O     0.96182   -0.03344   -0.08076
 59 O    -0.00000    0.01084   -0.58242
 60 O     0.00000   -0.00122   -0.00658
 61 Sn   -0.00000    0.01618    0.00383
 62 Sn    0.00000   -0.01431    0.00073
 63 O    -0.00358   -0.00304    0.00273
 64 O     0.00358   -0.00304    0.00273
 65 O    -0.00000    0.01029    0.02165
 66 O    -0.00000    0.01545   -0.01206
 67 Sn    0.00000   -0.00379    0.04229
 68 Sn    0.00000   -0.03663    0.05403
 69 O     0.04247    0.03673   -0.06034
 70 O    -0.04247    0.03673   -0.06034
 71 O     0.00000   -0.00854   -0.03973
 72 N     0.00000   -0.15394   -0.19045
 73 N    -0.00000    0.14907    0.18248
 74 O     0.00000   -0.16170    0.13214
 75 O    -0.00000    0.00302   -0.03238

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.063137   25.462213    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.854792   26.282546    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.657141   27.155205    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.959626   24.448538    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:03:07  -2.51   +inf  -458.005684    3      1      
iter:   2  02:05:12  -3.20  -3.19  -458.088421    4      1      
iter:   3  02:07:17  -3.69  -2.89  -458.021191    4      1      
iter:   4  02:09:22  -4.08  -3.44  -458.015731    3      1      
iter:   5  02:11:27  -4.21  -3.75  -458.012100    3      1      
iter:   6  02:13:32  -4.53  -3.83  -458.014000    3      1      
iter:   7  02:15:39  -4.99  -4.02  -458.012531    3      1      
iter:   8  02:17:44  -5.50  -4.15  -458.013418    3      1      
iter:   9  02:19:49  -5.40  -4.22  -458.012823    2      1      
iter:  10  02:21:57  -5.68  -4.43  -458.012920    2      1      
iter:  11  02:24:02  -5.98  -4.53  -458.012885    3      1      
iter:  12  02:26:08  -6.71  -4.81  -458.012842    2      1      
iter:  13  02:28:03  -6.92  -4.83  -458.013253    3      1      
iter:  14  02:29:41  -6.65  -4.75  -458.012964    2      1      
iter:  15  02:31:18  -7.53  -5.04  -458.012960    2      1      

Converged after 15 iterations.

Dipole moment: (-61.808991, -42.574598, -0.764860) |e|*Ang

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

Kinetic:       +816.583515
Potential:     -771.676745
External:        +0.000000
XC:            -522.519619
Entropy (-ST):   -0.561466
Local:          +19.880622
--------------------------
Free energy:   -458.293693
Extrapolated:  -458.012960

Fermi level: -7.15410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.26635    0.16765
  0   322     -7.26346    0.16646
  0   323     -7.15168    0.10976
  0   324     -7.00599    0.04117

  1   321     -7.27668    0.34359
  1   322     -7.26886    0.33736
  1   323     -7.15143    0.21925
  1   324     -6.67058    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00166    1.34111
  1 Sn   -0.00000    0.00136   -2.22414
  2 Sn   -0.00000    0.01375    1.64766
  3 O    -2.39062   -0.00029   -0.77438
  4 O     2.39062   -0.00029   -0.77438
  5 O     0.00000   -0.01515   -0.16717
  6 O     0.00000   -0.01472    0.13505
  7 Sn    0.00000   -0.00258    0.95796
  8 Sn   -0.00000    0.13662    0.51162
  9 O    -0.91683    0.01612   -0.03806
 10 O     0.91683    0.01612   -0.03806
 11 O    -0.00000    0.01876   -0.56908
 12 O    -0.00000    0.00442    0.01021
 13 Sn    0.00000   -0.00268    0.00583
 14 Sn   -0.00000    0.00265    0.01771
 15 O     0.00299    0.00552   -0.00485
 16 O    -0.00299    0.00552   -0.00485
 17 O    -0.00000    0.00222    0.00929
 18 O     0.00000   -0.00388   -0.01596
 19 Sn   -0.00000    0.03010    0.09070
 20 Sn   -0.00000    0.05082   -0.20034
 21 O    -0.04243    0.05745    0.05594
 22 O     0.04243    0.05745    0.05594
 23 O    -0.00000    0.01427   -0.04689
 24 O    -0.00000    0.00003    1.29799
 25 Sn    0.00000   -0.00596   -2.17749
 26 Sn    0.00000   -0.00052    1.62282
 27 O    -2.41281   -0.02534   -0.79436
 28 O     2.41281   -0.02534   -0.79436
 29 O    -0.00000    0.00140   -0.23081
 30 O    -0.00000    0.00165    0.16167
 31 Sn   -0.00000    0.02284    0.98976
 32 Sn    0.00000   -0.02209    0.67291
 33 O    -0.95444    0.03096   -0.09336
 34 O     0.95444    0.03096   -0.09336
 35 O    -0.00000    0.00866   -0.56869
 36 O     0.00000   -0.00333   -0.01171
 37 Sn   -0.00000    0.00493   -0.00408
 38 Sn   -0.00000    0.02108   -0.00255
 39 O     0.00934   -0.00471    0.00145
 40 O    -0.00934   -0.00471    0.00145
 41 O     0.00000   -0.01402    0.02495
 42 O     0.00000   -0.01536   -0.00658
 43 Sn    0.00000   -0.00609    0.03125
 44 Sn   -0.00000    0.02673   -0.13318
 45 O    -0.06000   -0.04115    0.04510
 46 O     0.06000   -0.04115    0.04510
 47 O     0.00000   -0.01095   -0.01928
 48 O     0.00000   -0.00173    1.34199
 49 Sn   -0.00000    0.00461   -2.17911
 50 Sn    0.00000   -0.01338    1.64615
 51 O    -2.41262    0.02553   -0.79403
 52 O     2.41262    0.02553   -0.79403
 53 O    -0.00000    0.01440   -0.16354
 54 O    -0.00000    0.01241    0.13452
 55 Sn    0.00000   -0.02193    0.99312
 56 Sn    0.00000   -0.10474    0.46640
 57 O    -0.96180   -0.03342   -0.08078
 58 O     0.96180   -0.03342   -0.08078
 59 O    -0.00000    0.01084   -0.58235
 60 O     0.00000   -0.00121   -0.00639
 61 Sn   -0.00000    0.01574    0.00329
 62 Sn    0.00000   -0.01426    0.00022
 63 O    -0.00344   -0.00291    0.00278
 64 O     0.00344   -0.00291    0.00278
 65 O    -0.00000    0.01012    0.02258
 66 O    -0.00000    0.01513   -0.01154
 67 Sn    0.00000   -0.00349    0.04388
 68 Sn    0.00000   -0.03668    0.05438
 69 O     0.04215    0.03631   -0.06041
 70 O    -0.04215    0.03631   -0.06041
 71 O     0.00000   -0.00816   -0.03988
 72 N     0.00000   -0.07102   -0.09971
 73 N     0.00000   -0.01343    0.12972
 74 O     0.00000   -0.06231    0.01250
 75 O    -0.00000    0.01896   -0.07257

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.061900   25.450927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.848972   26.276347    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.634113   27.164501    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.966260   24.449266    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:37:29  -2.67   +inf  -458.014968    4      1      
iter:   2  02:39:06  -3.45  -3.54  -458.028909    4      1      
iter:   3  02:40:44  -3.92  -3.38  -458.015761    3      1      
iter:   4  02:42:22  -3.88  -3.81  -458.014515    3      1      
iter:   5  02:44:00  -4.40  -4.02  -458.016021    3      1      
iter:   6  02:45:37  -4.92  -4.06  -458.014897    3      1      
iter:   7  02:47:15  -5.23  -4.21  -458.015171    3      1      
iter:   8  02:48:53  -5.23  -4.40  -458.015316    3      1      
iter:   9  02:50:30  -5.75  -4.51  -458.015034    3      1      
iter:  10  02:52:08  -6.14  -4.55  -458.015196    2      1      
iter:  11  02:53:46  -6.43  -4.71  -458.015271    2      1      
iter:  12  02:55:24  -6.55  -4.72  -458.014887    3      1      
iter:  13  02:57:01  -6.79  -4.73  -458.015101    2      1      
iter:  14  02:58:39  -7.03  -5.05  -458.015072    2      1      
iter:  15  03:00:17  -7.72  -5.15  -458.015093    2      1      

Converged after 15 iterations.

Dipole moment: (-61.809035, -42.577766, -0.763002) |e|*Ang

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

Kinetic:       +816.437841
Potential:     -771.559645
External:        +0.000000
XC:            -522.495075
Entropy (-ST):   -0.561428
Local:          +19.882499
--------------------------
Free energy:   -458.295807
Extrapolated:  -458.015093

Fermi level: -7.15283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.26521    0.16771
  0   322     -7.26224    0.16648
  0   323     -7.15048    0.10981
  0   324     -7.00457    0.04112

  1   321     -7.27544    0.34362
  1   322     -7.26768    0.33744
  1   323     -7.15024    0.21935
  1   324     -6.66916    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34054
  1 Sn   -0.00000    0.00136   -2.22497
  2 Sn   -0.00000    0.01375    1.64704
  3 O    -2.39038   -0.00029   -0.77464
  4 O     2.39038   -0.00029   -0.77464
  5 O     0.00000   -0.01514   -0.16692
  6 O     0.00000   -0.01473    0.13533
  7 Sn    0.00000   -0.00257    0.95755
  8 Sn   -0.00000    0.13664    0.51149
  9 O    -0.91677    0.01609   -0.03810
 10 O     0.91677    0.01609   -0.03810
 11 O    -0.00000    0.01875   -0.56900
 12 O    -0.00000    0.00444    0.00990
 13 Sn    0.00000   -0.00242    0.00614
 14 Sn   -0.00000    0.00269    0.01815
 15 O     0.00302    0.00535   -0.00499
 16 O    -0.00302    0.00535   -0.00499
 17 O    -0.00000    0.00216    0.00835
 18 O     0.00000   -0.00405   -0.01574
 19 Sn   -0.00000    0.03070    0.09200
 20 Sn   -0.00000    0.05238   -0.19420
 21 O    -0.04212    0.05668    0.05637
 22 O     0.04212    0.05668    0.05637
 23 O    -0.00000    0.01457   -0.04520
 24 O    -0.00000    0.00003    1.29742
 25 Sn    0.00000   -0.00596   -2.17831
 26 Sn    0.00000   -0.00053    1.62220
 27 O    -2.41258   -0.02534   -0.79461
 28 O     2.41258   -0.02534   -0.79461
 29 O    -0.00000    0.00141   -0.23055
 30 O    -0.00000    0.00166    0.16196
 31 Sn   -0.00000    0.02285    0.98935
 32 Sn    0.00000   -0.02212    0.67275
 33 O    -0.95437    0.03097   -0.09340
 34 O     0.95437    0.03097   -0.09340
 35 O    -0.00000    0.00869   -0.56860
 36 O     0.00000   -0.00329   -0.01195
 37 Sn   -0.00000    0.00476   -0.00332
 38 Sn   -0.00000    0.02086   -0.00251
 39 O     0.00936   -0.00458    0.00129
 40 O    -0.00936   -0.00458    0.00129
 41 O     0.00000   -0.01360    0.02453
 42 O     0.00000   -0.01484   -0.00687
 43 Sn    0.00000   -0.00582    0.03327
 44 Sn   -0.00000    0.01892   -0.11700
 45 O    -0.06244   -0.03582    0.04830
 46 O     0.06244   -0.03582    0.04830
 47 O     0.00000   -0.01180   -0.01756
 48 O     0.00000   -0.00172    1.34143
 49 Sn   -0.00000    0.00462   -2.17994
 50 Sn    0.00000   -0.01338    1.64553
 51 O    -2.41238    0.02553   -0.79428
 52 O     2.41238    0.02553   -0.79428
 53 O    -0.00000    0.01439   -0.16329
 54 O    -0.00000    0.01240    0.13481
 55 Sn    0.00000   -0.02195    0.99266
 56 Sn    0.00000   -0.10473    0.46626
 57 O    -0.96175   -0.03340   -0.08081
 58 O     0.96175   -0.03340   -0.08081
 59 O    -0.00000    0.01081   -0.58223
 60 O     0.00000   -0.00126   -0.00645
 61 Sn   -0.00000    0.01571    0.00307
 62 Sn    0.00000   -0.01408   -0.00018
 63 O    -0.00343   -0.00287    0.00265
 64 O     0.00343   -0.00287    0.00265
 65 O    -0.00000    0.00973    0.02230
 66 O    -0.00000    0.01459   -0.01180
 67 Sn    0.00000   -0.00392    0.04661
 68 Sn    0.00000   -0.03507    0.05682
 69 O     0.04371    0.03660   -0.06193
 70 O    -0.04371    0.03660   -0.06193
 71 O     0.00000   -0.00782   -0.03857
 72 N    -0.00000    0.01641   -0.09921
 73 N     0.00000   -0.15172    0.11357
 74 O     0.00000   -0.01315    0.01099
 75 O    -0.00000    0.04296   -0.06751

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.056550   25.443426    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.842034   26.269796    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.614706   27.167773    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.975376   24.448886    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:12:36  -2.81   +inf  -458.034155    4      1      
iter:   2  03:14:13  -3.58  -3.31  -458.015827    4      1      
iter:   3  03:15:51  -4.07  -3.06  -458.020253    4      1      
iter:   4  03:17:29  -3.98  -3.77  -458.016199    3      1      
iter:   5  03:19:07  -4.60  -3.74  -458.017746    3      1      
iter:   6  03:20:44  -4.89  -4.13  -458.017734    3      1      
iter:   7  03:22:22  -5.30  -4.20  -458.017475    3      1      
iter:   8  03:24:00  -5.46  -4.32  -458.017965    3      1      
iter:   9  03:25:38  -5.78  -4.38  -458.017371    3      1      
iter:  10  03:27:16  -6.06  -4.40  -458.017417    3      1      
iter:  11  03:28:53  -6.25  -4.48  -458.017814    3      1      
iter:  12  03:30:31  -6.60  -4.57  -458.017630    2      1      
iter:  13  03:32:09  -6.87  -4.71  -458.017653    3      1      
iter:  14  03:33:47  -6.71  -4.82  -458.017568    3      1      
iter:  15  03:35:25  -7.22  -5.02  -458.017573    2      1      
iter:  16  03:37:02  -7.57  -5.05  -458.017621    2      1      

Converged after 16 iterations.

Dipole moment: (-61.809014, -42.579018, -0.764291) |e|*Ang

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

Kinetic:       +816.557980
Potential:     -771.652473
External:        +0.000000
XC:            -522.525143
Entropy (-ST):   -0.561258
Local:          +19.882645
--------------------------
Free energy:   -458.298250
Extrapolated:  -458.017621

Fermi level: -7.15353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.26632    0.16788
  0   322     -7.26278    0.16641
  0   323     -7.15102    0.10972
  0   324     -7.00564    0.04124

  1   321     -7.27592    0.34344
  1   322     -7.26875    0.33774
  1   323     -7.15080    0.21918
  1   324     -6.67024    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34086
  1 Sn   -0.00000    0.00136   -2.22510
  2 Sn   -0.00000    0.01376    1.64693
  3 O    -2.39024   -0.00029   -0.77457
  4 O     2.39024   -0.00029   -0.77457
  5 O     0.00000   -0.01514   -0.16697
  6 O     0.00000   -0.01473    0.13533
  7 Sn    0.00000   -0.00256    0.95758
  8 Sn   -0.00000    0.13665    0.51157
  9 O    -0.91677    0.01608   -0.03811
 10 O     0.91677    0.01608   -0.03811
 11 O    -0.00000    0.01873   -0.56904
 12 O    -0.00000    0.00442    0.00968
 13 Sn    0.00000   -0.00215    0.00658
 14 Sn   -0.00000    0.00273    0.01857
 15 O     0.00300    0.00521   -0.00501
 16 O    -0.00300    0.00521   -0.00501
 17 O    -0.00000    0.00216    0.00758
 18 O     0.00000   -0.00398   -0.01567
 19 Sn   -0.00000    0.03133    0.09341
 20 Sn   -0.00000    0.05167   -0.18497
 21 O    -0.04176    0.05622    0.05641
 22 O     0.04176    0.05622    0.05641
 23 O    -0.00000    0.01501   -0.04393
 24 O    -0.00000    0.00003    1.29774
 25 Sn    0.00000   -0.00597   -2.17844
 26 Sn    0.00000   -0.00053    1.62209
 27 O    -2.41243   -0.02533   -0.79455
 28 O     2.41243   -0.02533   -0.79455
 29 O    -0.00000    0.00141   -0.23059
 30 O    -0.00000    0.00166    0.16197
 31 Sn   -0.00000    0.02285    0.98940
 32 Sn    0.00000   -0.02213    0.67280
 33 O    -0.95437    0.03098   -0.09341
 34 O     0.95437    0.03098   -0.09341
 35 O    -0.00000    0.00871   -0.56862
 36 O     0.00000   -0.00327   -0.01208
 37 Sn   -0.00000    0.00454   -0.00290
 38 Sn   -0.00000    0.02073   -0.00252
 39 O     0.00936   -0.00449    0.00126
 40 O    -0.00936   -0.00449    0.00126
 41 O     0.00000   -0.01320    0.02431
 42 O     0.00000   -0.01457   -0.00699
 43 Sn    0.00000   -0.00616    0.03365
 44 Sn   -0.00000    0.01603   -0.11730
 45 O    -0.06465   -0.03199    0.05142
 46 O     0.06465   -0.03199    0.05142
 47 O     0.00000   -0.01236   -0.01662
 48 O     0.00000   -0.00172    1.34174
 49 Sn   -0.00000    0.00462   -2.18006
 50 Sn    0.00000   -0.01338    1.64542
 51 O    -2.41224    0.02553   -0.79422
 52 O     2.41224    0.02553   -0.79422
 53 O    -0.00000    0.01439   -0.16334
 54 O    -0.00000    0.01240    0.13482
 55 Sn    0.00000   -0.02195    0.99269
 56 Sn    0.00000   -0.10472    0.46631
 57 O    -0.96176   -0.03340   -0.08082
 58 O     0.96176   -0.03340   -0.08082
 59 O    -0.00000    0.01080   -0.58225
 60 O     0.00000   -0.00127   -0.00654
 61 Sn   -0.00000    0.01570    0.00317
 62 Sn    0.00000   -0.01400   -0.00055
 63 O    -0.00345   -0.00283    0.00267
 64 O     0.00345   -0.00283    0.00267
 65 O    -0.00000    0.00933    0.02200
 66 O    -0.00000    0.01416   -0.01217
 67 Sn    0.00000   -0.00409    0.04856
 68 Sn    0.00000   -0.03401    0.06046
 69 O     0.04689    0.03909   -0.06507
 70 O    -0.04689    0.03909   -0.06507
 71 O     0.00000   -0.00758   -0.03761
 72 N    -0.00000    0.04937   -0.18153
 73 N     0.00000   -0.24418    0.17436
 74 O     0.00000   -0.00088    0.05861
 75 O    -0.00000    0.01572   -0.03402

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.049233   25.440963    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.835960   26.265512    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.613358   27.158040    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.974173   24.447451    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:48:58  -3.25   +inf  -458.034433    3      1      
iter:   2  03:50:36  -3.95  -3.31  -458.016216    4      1      
iter:   3  03:52:13  -4.32  -3.02  -458.019725    4      1      
iter:   4  03:53:51  -4.65  -3.75  -458.016377    3      1      
iter:   5  03:55:29  -4.63  -3.74  -458.016987    3      1      
iter:   6  03:57:07  -5.41  -4.05  -458.017429    3      1      
iter:   7  03:58:45  -5.68  -4.39  -458.017272    3      1      
iter:   8  04:00:23  -5.79  -4.41  -458.017503    3      1      
iter:   9  04:02:00  -6.12  -4.59  -458.017315    3      1      
iter:  10  04:03:38  -6.37  -4.58  -458.017691    3      1      
iter:  11  04:05:15  -6.48  -4.68  -458.017648    3      1      
iter:  12  04:06:53  -6.89  -4.73  -458.017443    2      1      
iter:  13  04:08:31  -7.49  -4.92  -458.017602    2      1      

Converged after 13 iterations.

Dipole moment: (-61.808841, -42.578922, -0.762022) |e|*Ang

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

Kinetic:       +816.835969
Potential:     -771.875592
External:        +0.000000
XC:            -522.580235
Entropy (-ST):   -0.561232
Local:          +19.882872
--------------------------
Free energy:   -458.298218
Extrapolated:  -458.017602

Fermi level: -7.15127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.26436    0.16800
  0   322     -7.26021    0.16628
  0   323     -7.14857    0.10961
  0   324     -7.00331    0.04122

  1   321     -7.27346    0.34329
  1   322     -7.26682    0.33801
  1   323     -7.14835    0.21898
  1   324     -6.66792    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34140
  1 Sn   -0.00000    0.00136   -2.22379
  2 Sn   -0.00000    0.01376    1.64863
  3 O    -2.39040   -0.00029   -0.77462
  4 O     2.39040   -0.00029   -0.77462
  5 O     0.00000   -0.01514   -0.16769
  6 O     0.00000   -0.01473    0.13467
  7 Sn    0.00000   -0.00257    0.95807
  8 Sn   -0.00000    0.13663    0.51182
  9 O    -0.91684    0.01609   -0.03820
 10 O     0.91684    0.01609   -0.03820
 11 O    -0.00000    0.01874   -0.56922
 12 O    -0.00000    0.00441    0.00975
 13 Sn    0.00000   -0.00216    0.00679
 14 Sn   -0.00000    0.00274    0.01859
 15 O     0.00281    0.00525   -0.00482
 16 O    -0.00281    0.00525   -0.00482
 17 O    -0.00000    0.00225    0.00782
 18 O     0.00000   -0.00398   -0.01481
 19 Sn   -0.00000    0.03061    0.08826
 20 Sn   -0.00000    0.05109   -0.18932
 21 O    -0.04066    0.05531    0.05411
 22 O     0.04066    0.05531    0.05411
 23 O    -0.00000    0.01537   -0.04652
 24 O    -0.00000    0.00003    1.29828
 25 Sn    0.00000   -0.00597   -2.17712
 26 Sn    0.00000   -0.00053    1.62379
 27 O    -2.41260   -0.02533   -0.79459
 28 O     2.41260   -0.02533   -0.79459
 29 O    -0.00000    0.00141   -0.23131
 30 O    -0.00000    0.00166    0.16131
 31 Sn   -0.00000    0.02285    0.98988
 32 Sn    0.00000   -0.02213    0.67301
 33 O    -0.95445    0.03098   -0.09350
 34 O     0.95445    0.03098   -0.09350
 35 O    -0.00000    0.00870   -0.56882
 36 O     0.00000   -0.00327   -0.01204
 37 Sn   -0.00000    0.00436   -0.00275
 38 Sn   -0.00000    0.02075   -0.00231
 39 O     0.00920   -0.00450    0.00147
 40 O    -0.00920   -0.00450    0.00147
 41 O     0.00000   -0.01338    0.02494
 42 O     0.00000   -0.01477   -0.00572
 43 Sn    0.00000   -0.00545    0.02833
 44 Sn   -0.00000    0.01845   -0.14215
 45 O    -0.06241   -0.03329    0.04947
 46 O     0.06241   -0.03329    0.04947
 47 O     0.00000   -0.01189   -0.01836
 48 O     0.00000   -0.00170    1.34229
 49 Sn   -0.00000    0.00463   -2.17875
 50 Sn    0.00000   -0.01338    1.64712
 51 O    -2.41240    0.02553   -0.79426
 52 O     2.41240    0.02553   -0.79426
 53 O    -0.00000    0.01439   -0.16406
 54 O    -0.00000    0.01241    0.13416
 55 Sn    0.00000   -0.02195    0.99318
 56 Sn    0.00000   -0.10471    0.46654
 57 O    -0.96183   -0.03341   -0.08091
 58 O     0.96183   -0.03341   -0.08091
 59 O    -0.00000    0.01081   -0.58245
 60 O     0.00000   -0.00127   -0.00655
 61 Sn   -0.00000    0.01588    0.00346
 62 Sn    0.00000   -0.01403   -0.00030
 63 O    -0.00362   -0.00287    0.00284
 64 O     0.00362   -0.00287    0.00284
 65 O    -0.00000    0.00937    0.02229
 66 O    -0.00000    0.01434   -0.01116
 67 Sn    0.00000   -0.00426    0.04542
 68 Sn    0.00000   -0.03438    0.05603
 69 O     0.04790    0.03993   -0.06503
 70 O    -0.04790    0.03993   -0.06503
 71 O     0.00000   -0.00823   -0.03945
 72 N    -0.00000    0.03345   -0.22313
 73 N     0.00000   -0.19645    0.14527
 74 O    -0.00000    0.04501    0.13544
 75 O    -0.00000    0.01954   -0.01164

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.046442   25.437176    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.829864   26.265218    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.612804   27.155001    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.973620   24.446122    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:20:27  -3.63   +inf  -458.013493    3      1      
iter:   2  04:22:05  -4.14  -3.39  -458.059436    4      1      
iter:   3  04:23:43  -4.50  -3.10  -458.022918    4      1      
iter:   4  04:25:21  -4.91  -3.66  -458.019945    3      1      
iter:   5  04:26:59  -5.03  -4.07  -458.018114    3      1      
iter:   6  04:28:36  -5.36  -4.16  -458.018825    3      1      
iter:   7  04:30:14  -5.84  -4.55  -458.018625    3      1      
iter:   8  04:31:52  -6.27  -4.61  -458.018733    3      1      
iter:   9  04:33:30  -6.24  -4.74  -458.018757    3      1      
iter:  10  04:35:07  -7.04  -4.84  -458.018742    2      1      
iter:  11  04:36:45  -7.05  -4.92  -458.018768    2      1      
iter:  12  04:38:22  -7.32  -5.14  -458.018645    2      1      
iter:  13  04:40:00  -7.82  -5.16  -458.018710    2      1      

Converged after 13 iterations.

Dipole moment: (-61.808787, -42.579771, -0.764047) |e|*Ang

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

Kinetic:       +816.671846
Potential:     -771.743730
External:        +0.000000
XC:            -522.544803
Entropy (-ST):   -0.561562
Local:          +19.878757
--------------------------
Free energy:   -458.299491
Extrapolated:  -458.018710

Fermi level: -7.15368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.26721    0.16818
  0   322     -7.26267    0.16630
  0   323     -7.15097    0.10961
  0   324     -7.00549    0.04114

  1   321     -7.27587    0.34329
  1   322     -7.26971    0.33839
  1   323     -7.15075    0.21896
  1   324     -6.67015    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34098
  1 Sn   -0.00000    0.00136   -2.22475
  2 Sn   -0.00000    0.01375    1.64795
  3 O    -2.38997   -0.00029   -0.77399
  4 O     2.38997   -0.00029   -0.77399
  5 O     0.00000   -0.01514   -0.16685
  6 O     0.00000   -0.01473    0.13527
  7 Sn    0.00000   -0.00256    0.95789
  8 Sn   -0.00000    0.13664    0.51193
  9 O    -0.91676    0.01609   -0.03801
 10 O     0.91676    0.01609   -0.03801
 11 O    -0.00000    0.01874   -0.56908
 12 O    -0.00000    0.00442    0.00971
 13 Sn    0.00000   -0.00220    0.00666
 14 Sn   -0.00000    0.00276    0.01851
 15 O     0.00281    0.00526   -0.00498
 16 O    -0.00281    0.00526   -0.00498
 17 O    -0.00000    0.00225    0.00694
 18 O     0.00000   -0.00408   -0.01639
 19 Sn   -0.00000    0.03054    0.09074
 20 Sn   -0.00000    0.05072   -0.18234
 21 O    -0.04080    0.05544    0.05384
 22 O     0.04080    0.05544    0.05384
 23 O    -0.00000    0.01524   -0.04349
 24 O    -0.00000    0.00003    1.29786
 25 Sn    0.00000   -0.00596   -2.17809
 26 Sn    0.00000   -0.00053    1.62311
 27 O    -2.41216   -0.02534   -0.79396
 28 O     2.41216   -0.02534   -0.79396
 29 O    -0.00000    0.00141   -0.23048
 30 O    -0.00000    0.00166    0.16190
 31 Sn   -0.00000    0.02285    0.98973
 32 Sn    0.00000   -0.02212    0.67311
 33 O    -0.95437    0.03098   -0.09331
 34 O     0.95437    0.03098   -0.09331
 35 O    -0.00000    0.00870   -0.56868
 36 O     0.00000   -0.00328   -0.01210
 37 Sn   -0.00000    0.00434   -0.00268
 38 Sn   -0.00000    0.02077   -0.00235
 39 O     0.00920   -0.00450    0.00136
 40 O    -0.00920   -0.00450    0.00136
 41 O     0.00000   -0.01340    0.02460
 42 O     0.00000   -0.01465   -0.00699
 43 Sn    0.00000   -0.00520    0.03111
 44 Sn   -0.00000    0.01565   -0.16173
 45 O    -0.06137   -0.03489    0.04745
 46 O     0.06137   -0.03489    0.04745
 47 O     0.00000   -0.01211   -0.01740
 48 O     0.00000   -0.00171    1.34187
 49 Sn   -0.00000    0.00461   -2.17972
 50 Sn    0.00000   -0.01338    1.64645
 51 O    -2.41197    0.02553   -0.79363
 52 O     2.41197    0.02553   -0.79363
 53 O    -0.00000    0.01439   -0.16322
 54 O    -0.00000    0.01240    0.13475
 55 Sn    0.00000   -0.02195    0.99304
 56 Sn    0.00000   -0.10473    0.46667
 57 O    -0.96175   -0.03340   -0.08072
 58 O     0.96175   -0.03340   -0.08072
 59 O    -0.00000    0.01081   -0.58232
 60 O     0.00000   -0.00126   -0.00658
 61 Sn   -0.00000    0.01594    0.00340
 62 Sn    0.00000   -0.01406   -0.00040
 63 O    -0.00362   -0.00287    0.00272
 64 O     0.00362   -0.00287    0.00272
 65 O    -0.00000    0.00937    0.02152
 66 O    -0.00000    0.01434   -0.01251
 67 Sn    0.00000   -0.00438    0.04573
 68 Sn    0.00000   -0.03383    0.05898
 69 O     0.04917    0.04143   -0.06775
 70 O    -0.04917    0.04143   -0.06775
 71 O     0.00000   -0.00785   -0.03815
 72 N    -0.00000    0.00080   -0.16914
 73 N     0.00000   -0.09691    0.21145
 74 O     0.00000   -0.07093    0.03752
 75 O    -0.00000    0.01573    0.01332

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.044776   25.433526    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.823704   26.266354    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.611002   27.152823    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.973271   24.445612    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:34  -3.65   +inf  -458.020917    3      1      
iter:   2  04:53:12  -4.38  -4.15  -458.019377    3      1      
iter:   3  04:54:50  -4.82  -4.13  -458.021054    3      1      
iter:   4  04:56:27  -4.92  -4.23  -458.019836    3      1      
iter:   5  04:58:05  -5.27  -4.43  -458.020534    3      1      
iter:   6  04:59:42  -5.84  -4.45  -458.020129    3      1      
iter:   7  05:01:20  -6.17  -4.69  -458.020210    2      1      
iter:   8  05:02:57  -6.09  -4.82  -458.020179    3      1      
iter:   9  05:04:35  -6.63  -4.93  -458.020134    2      1      
iter:  10  05:06:12  -6.87  -5.10  -458.020041    2      1      
iter:  11  05:07:50  -7.52  -5.05  -458.020207    2      1      

Converged after 11 iterations.

Dipole moment: (-61.808768, -42.580860, -0.762780) |e|*Ang

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

Kinetic:       +816.588726
Potential:     -771.682162
External:        +0.000000
XC:            -522.525612
Entropy (-ST):   -0.561415
Local:          +19.879549
--------------------------
Free energy:   -458.300915
Extrapolated:  -458.020207

Fermi level: -7.15234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.26579    0.16815
  0   322     -7.26134    0.16631
  0   323     -7.14950    0.10953
  0   324     -7.00442    0.04123

  1   321     -7.27453    0.34329
  1   322     -7.26831    0.33835
  1   323     -7.14927    0.21881
  1   324     -6.66907    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34098
  1 Sn   -0.00000    0.00136   -2.22464
  2 Sn   -0.00000    0.01375    1.64769
  3 O    -2.39001   -0.00029   -0.77404
  4 O     2.39001   -0.00029   -0.77404
  5 O     0.00000   -0.01514   -0.16683
  6 O     0.00000   -0.01473    0.13525
  7 Sn    0.00000   -0.00256    0.95789
  8 Sn   -0.00000    0.13664    0.51197
  9 O    -0.91674    0.01609   -0.03813
 10 O     0.91674    0.01609   -0.03813
 11 O    -0.00000    0.01874   -0.56918
 12 O    -0.00000    0.00443    0.00950
 13 Sn    0.00000   -0.00219    0.00688
 14 Sn   -0.00000    0.00275    0.01855
 15 O     0.00283    0.00525   -0.00519
 16 O    -0.00283    0.00525   -0.00519
 17 O    -0.00000    0.00225    0.00643
 18 O     0.00000   -0.00407   -0.01667
 19 Sn   -0.00000    0.03051    0.09126
 20 Sn   -0.00000    0.05070   -0.18261
 21 O    -0.04074    0.05533    0.05399
 22 O     0.04074    0.05533    0.05399
 23 O    -0.00000    0.01522   -0.04303
 24 O    -0.00000    0.00003    1.29786
 25 Sn    0.00000   -0.00597   -2.17798
 26 Sn    0.00000   -0.00053    1.62286
 27 O    -2.41221   -0.02533   -0.79402
 28 O     2.41221   -0.02533   -0.79402
 29 O    -0.00000    0.00141   -0.23045
 30 O    -0.00000    0.00166    0.16189
 31 Sn   -0.00000    0.02285    0.98971
 32 Sn    0.00000   -0.02213    0.67315
 33 O    -0.95435    0.03098   -0.09343
 34 O     0.95435    0.03098   -0.09343
 35 O    -0.00000    0.00870   -0.56878
 36 O     0.00000   -0.00327   -0.01225
 37 Sn   -0.00000    0.00433   -0.00255
 38 Sn   -0.00000    0.02077   -0.00233
 39 O     0.00922   -0.00449    0.00114
 40 O    -0.00922   -0.00449    0.00114
 41 O     0.00000   -0.01339    0.02418
 42 O     0.00000   -0.01462   -0.00745
 43 Sn    0.00000   -0.00529    0.03213
 44 Sn   -0.00000    0.01523   -0.16599
 45 O    -0.06079   -0.03542    0.04754
 46 O     0.06079   -0.03542    0.04754
 47 O     0.00000   -0.01219   -0.01656
 48 O     0.00000   -0.00172    1.34187
 49 Sn   -0.00000    0.00462   -2.17961
 50 Sn    0.00000   -0.01338    1.64619
 51 O    -2.41202    0.02553   -0.79368
 52 O     2.41202    0.02553   -0.79368
 53 O    -0.00000    0.01439   -0.16320
 54 O    -0.00000    0.01240    0.13474
 55 Sn    0.00000   -0.02196    0.99302
 56 Sn    0.00000   -0.10472    0.46671
 57 O    -0.96174   -0.03341   -0.08084
 58 O     0.96174   -0.03341   -0.08084
 59 O    -0.00000    0.01081   -0.58242
 60 O     0.00000   -0.00127   -0.00679
 61 Sn   -0.00000    0.01594    0.00355
 62 Sn    0.00000   -0.01405   -0.00032
 63 O    -0.00360   -0.00287    0.00251
 64 O     0.00360   -0.00287    0.00251
 65 O    -0.00000    0.00934    0.02112
 66 O    -0.00000    0.01429   -0.01280
 67 Sn    0.00000   -0.00424    0.04655
 68 Sn    0.00000   -0.03391    0.06007
 69 O     0.04937    0.04193   -0.06718
 70 O    -0.04937    0.04193   -0.06718
 71 O     0.00000   -0.00773   -0.03770
 72 N    -0.00000    0.01292   -0.08986
 73 N     0.00000   -0.08526    0.13837
 74 O     0.00000   -0.10093    0.02960
 75 O    -0.00000    0.01621    0.02282

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.044652   25.429321    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.815075   26.270090    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.608079   27.151962    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.972794   24.445648    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:19:19  -3.35   +inf  -458.018002    3      1      
iter:   2  05:20:57  -4.02  -3.70  -458.035625    4      1      
iter:   3  05:22:34  -4.41  -3.40  -458.022144    4      1      
iter:   4  05:24:12  -4.70  -4.21  -458.021233    3      1      
iter:   5  05:25:50  -4.92  -4.21  -458.021685    3      1      
iter:   6  05:27:28  -5.37  -4.50  -458.021692    2      1      
iter:   7  05:29:06  -5.63  -4.57  -458.021572    2      1      
iter:   8  05:30:43  -5.67  -4.77  -458.021716    2      1      
iter:   9  05:32:21  -6.21  -4.84  -458.021589    2      1      
iter:  10  05:33:58  -6.73  -4.92  -458.021602    2      1      
iter:  11  05:35:36  -6.96  -5.05  -458.021674    2      1      
iter:  12  05:37:13  -7.03  -5.06  -458.021491    2      1      
iter:  13  05:38:51  -7.53  -5.11  -458.021584    2      1      

Converged after 13 iterations.

Dipole moment: (-61.808775, -42.582756, -0.760591) |e|*Ang

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

Kinetic:       +816.537817
Potential:     -771.644919
External:        +0.000000
XC:            -522.512891
Entropy (-ST):   -0.561546
Local:          +19.879182
--------------------------
Free energy:   -458.302357
Extrapolated:  -458.021584

Fermi level: -7.15078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.26443    0.16823
  0   322     -7.25971    0.16628
  0   323     -7.14796    0.10954
  0   324     -7.00257    0.04114

  1   321     -7.27294    0.34326
  1   322     -7.26698    0.33853
  1   323     -7.14773    0.21884
  1   324     -6.66721    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34067
  1 Sn   -0.00000    0.00136   -2.22459
  2 Sn   -0.00000    0.01375    1.64765
  3 O    -2.39020   -0.00029   -0.77432
  4 O     2.39020   -0.00029   -0.77432
  5 O     0.00000   -0.01514   -0.16692
  6 O     0.00000   -0.01473    0.13521
  7 Sn    0.00000   -0.00256    0.95789
  8 Sn   -0.00000    0.13664    0.51193
  9 O    -0.91675    0.01608   -0.03810
 10 O     0.91675    0.01608   -0.03810
 11 O    -0.00000    0.01874   -0.56914
 12 O    -0.00000    0.00443    0.00954
 13 Sn    0.00000   -0.00222    0.00696
 14 Sn   -0.00000    0.00274    0.01872
 15 O     0.00280    0.00527   -0.00501
 16 O    -0.00280    0.00527   -0.00501
 17 O    -0.00000    0.00226    0.00670
 18 O     0.00000   -0.00412   -0.01592
 19 Sn   -0.00000    0.03096    0.09068
 20 Sn   -0.00000    0.05034   -0.18475
 21 O    -0.04085    0.05570    0.05428
 22 O     0.04085    0.05570    0.05428
 23 O    -0.00000    0.01484   -0.04375
 24 O    -0.00000    0.00003    1.29754
 25 Sn    0.00000   -0.00596   -2.17793
 26 Sn    0.00000   -0.00053    1.62281
 27 O    -2.41240   -0.02533   -0.79430
 28 O     2.41240   -0.02533   -0.79430
 29 O    -0.00000    0.00141   -0.23055
 30 O    -0.00000    0.00166    0.16184
 31 Sn   -0.00000    0.02285    0.98970
 32 Sn    0.00000   -0.02213    0.67313
 33 O    -0.95436    0.03098   -0.09340
 34 O     0.95436    0.03098   -0.09340
 35 O    -0.00000    0.00870   -0.56875
 36 O     0.00000   -0.00328   -0.01216
 37 Sn   -0.00000    0.00434   -0.00244
 38 Sn   -0.00000    0.02075   -0.00219
 39 O     0.00920   -0.00451    0.00131
 40 O    -0.00920   -0.00451    0.00131
 41 O     0.00000   -0.01344    0.02435
 42 O     0.00000   -0.01465   -0.00697
 43 Sn    0.00000   -0.00557    0.03103
 44 Sn   -0.00000    0.01581   -0.16477
 45 O    -0.06095   -0.03594    0.04741
 46 O     0.06095   -0.03594    0.04741
 47 O     0.00000   -0.01200   -0.01741
 48 O     0.00000   -0.00172    1.34155
 49 Sn   -0.00000    0.00462   -2.17956
 50 Sn    0.00000   -0.01338    1.64614
 51 O    -2.41221    0.02553   -0.79397
 52 O     2.41221    0.02553   -0.79397
 53 O    -0.00000    0.01439   -0.16329
 54 O    -0.00000    0.01240    0.13470
 55 Sn    0.00000   -0.02196    0.99300
 56 Sn    0.00000   -0.10471    0.46668
 57 O    -0.96175   -0.03341   -0.08081
 58 O     0.96175   -0.03341   -0.08081
 59 O    -0.00000    0.01081   -0.58237
 60 O     0.00000   -0.00127   -0.00671
 61 Sn   -0.00000    0.01595    0.00352
 62 Sn    0.00000   -0.01402   -0.00020
 63 O    -0.00362   -0.00287    0.00263
 64 O     0.00362   -0.00287    0.00263
 65 O    -0.00000    0.00937    0.02132
 66 O    -0.00000    0.01434   -0.01230
 67 Sn    0.00000   -0.00434    0.04618
 68 Sn    0.00000   -0.03396    0.05927
 69 O     0.04910    0.04171   -0.06682
 70 O    -0.04910    0.04171   -0.06682
 71 O     0.00000   -0.00750   -0.03774
 72 N     0.00000   -0.03135   -0.03256
 73 N    -0.00000    0.03812    0.06987
 74 O     0.00000   -0.13679    0.05934
 75 O    -0.00000    0.01870    0.01869

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.053047   25.426910    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.812412   26.278392    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.601037   27.163719    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.974853   24.446635    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:47:58  -3.00   +inf  -458.020543    2      1      
iter:   2  05:49:36  -3.78  -3.70  -458.034889    3      1      
iter:   3  05:51:14  -4.26  -3.45  -458.023949    3      1      
iter:   4  05:52:51  -4.54  -4.16  -458.024913    3      1      
iter:   5  05:54:29  -4.65  -4.11  -458.023567    3      1      
iter:   6  05:56:06  -5.22  -4.35  -458.023933    3      1      
iter:   7  05:57:44  -5.51  -4.47  -458.023749    2      1      
iter:   8  05:59:22  -5.54  -4.67  -458.023814    3      1      
iter:   9  06:00:59  -5.92  -4.77  -458.023738    2      1      
iter:  10  06:02:37  -6.31  -4.89  -458.023817    2      1      
iter:  11  06:04:15  -6.86  -5.05  -458.023758    2      1      
iter:  12  06:05:52  -7.26  -5.05  -458.023920    2      1      
iter:  13  06:07:30  -7.11  -5.00  -458.023770    2      1      
iter:  14  06:09:07  -7.69  -5.33  -458.023804    2      1      

Converged after 14 iterations.

Dipole moment: (-61.808816, -42.585416, -0.756739) |e|*Ang

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

Kinetic:       +816.424636
Potential:     -771.553658
External:        +0.000000
XC:            -522.492832
Entropy (-ST):   -0.561337
Local:          +19.878719
--------------------------
Free energy:   -458.304472
Extrapolated:  -458.023804

Fermi level: -7.14741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.26058    0.16803
  0   322     -7.25655    0.16636
  0   323     -7.14470    0.10960
  0   324     -6.99937    0.04119

  1   321     -7.26975    0.34340
  1   322     -7.26313    0.33814
  1   323     -7.14448    0.21896
  1   324     -6.66399    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34091
  1 Sn   -0.00000    0.00136   -2.22442
  2 Sn   -0.00000    0.01375    1.64779
  3 O    -2.39028   -0.00029   -0.77444
  4 O     2.39028   -0.00029   -0.77444
  5 O     0.00000   -0.01515   -0.16714
  6 O     0.00000   -0.01473    0.13510
  7 Sn    0.00000   -0.00256    0.95787
  8 Sn   -0.00000    0.13664    0.51181
  9 O    -0.91680    0.01609   -0.03815
 10 O     0.91680    0.01609   -0.03815
 11 O    -0.00000    0.01873   -0.56914
 12 O    -0.00000    0.00441    0.00972
 13 Sn    0.00000   -0.00210    0.00641
 14 Sn   -0.00000    0.00279    0.01846
 15 O     0.00287    0.00522   -0.00507
 16 O    -0.00287    0.00522   -0.00507
 17 O    -0.00000    0.00209    0.00707
 18 O     0.00000   -0.00415   -0.01611
 19 Sn   -0.00000    0.03094    0.09073
 20 Sn   -0.00000    0.05147   -0.18705
 21 O    -0.04167    0.05617    0.05506
 22 O     0.04167    0.05617    0.05506
 23 O    -0.00000    0.01461   -0.04344
 24 O    -0.00000    0.00003    1.29779
 25 Sn    0.00000   -0.00596   -2.17777
 26 Sn    0.00000   -0.00053    1.62295
 27 O    -2.41247   -0.02534   -0.79442
 28 O     2.41247   -0.02534   -0.79442
 29 O    -0.00000    0.00141   -0.23077
 30 O    -0.00000    0.00166    0.16172
 31 Sn   -0.00000    0.02284    0.98969
 32 Sn    0.00000   -0.02212    0.67302
 33 O    -0.95441    0.03098   -0.09345
 34 O     0.95441    0.03098   -0.09345
 35 O    -0.00000    0.00870   -0.56873
 36 O     0.00000   -0.00327   -0.01202
 37 Sn   -0.00000    0.00446   -0.00302
 38 Sn   -0.00000    0.02077   -0.00251
 39 O     0.00925   -0.00453    0.00119
 40 O    -0.00925   -0.00453    0.00119
 41 O     0.00000   -0.01323    0.02435
 42 O     0.00000   -0.01456   -0.00717
 43 Sn    0.00000   -0.00565    0.03129
 44 Sn   -0.00000    0.01440   -0.15038
 45 O    -0.06257   -0.03465    0.04789
 46 O     0.06257   -0.03465    0.04789
 47 O     0.00000   -0.01194   -0.01735
 48 O     0.00000   -0.00171    1.34179
 49 Sn   -0.00000    0.00462   -2.17939
 50 Sn    0.00000   -0.01338    1.64628
 51 O    -2.41228    0.02553   -0.79409
 52 O     2.41228    0.02553   -0.79409
 53 O    -0.00000    0.01439   -0.16351
 54 O    -0.00000    0.01240    0.13458
 55 Sn    0.00000   -0.02196    0.99303
 56 Sn    0.00000   -0.10473    0.46651
 57 O    -0.96179   -0.03340   -0.08085
 58 O     0.96179   -0.03340   -0.08085
 59 O    -0.00000    0.01081   -0.58235
 60 O     0.00000   -0.00125   -0.00652
 61 Sn   -0.00000    0.01572    0.00314
 62 Sn    0.00000   -0.01410   -0.00063
 63 O    -0.00354   -0.00281    0.00263
 64 O     0.00354   -0.00281    0.00263
 65 O    -0.00000    0.00937    0.02185
 66 O    -0.00000    0.01429   -0.01235
 67 Sn    0.00000   -0.00424    0.04616
 68 Sn    0.00000   -0.03396    0.05836
 69 O     0.04872    0.04136   -0.06702
 70 O    -0.04872    0.04136   -0.06702
 71 O     0.00000   -0.00739   -0.03752
 72 N    -0.00000    0.00830    0.04985
 73 N    -0.00000    0.01064   -0.07479
 74 O     0.00000   -0.13436    0.10996
 75 O    -0.00000    0.01003    0.01055

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.073456   25.418728    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.805829   26.294975    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.576633   27.195412    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.981108   24.449429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:17:21  -2.18   +inf  -458.017894    4      1      
iter:   2  06:18:59  -2.94  -3.26  -458.080369    4      1      
iter:   3  06:20:36  -3.42  -2.97  -458.031549    4      1      
iter:   4  06:22:14  -3.80  -3.60  -458.028596    3      1      
iter:   5  06:23:51  -3.95  -3.84  -458.027226    3      1      
iter:   6  06:25:29  -4.19  -3.88  -458.027638    3      1      
iter:   7  06:27:07  -4.65  -4.08  -458.027111    3      1      
iter:   8  06:28:44  -4.76  -4.20  -458.027840    3      1      
iter:   9  06:30:21  -5.23  -4.32  -458.027309    2      1      
iter:  10  06:31:59  -5.54  -4.49  -458.027330    2      1      
iter:  11  06:33:37  -5.90  -4.59  -458.027442    2      1      
iter:  12  06:35:14  -6.39  -4.72  -458.027304    2      1      
iter:  13  06:36:52  -6.30  -4.69  -458.027511    3      1      
iter:  14  06:38:29  -6.93  -5.00  -458.027480    2      1      
iter:  15  06:40:07  -6.94  -5.07  -458.027457    2      1      
iter:  16  06:41:44  -7.80  -5.43  -458.027424    2      1      

Converged after 16 iterations.

Dipole moment: (-61.809029, -42.592874, -0.748380) |e|*Ang

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

Kinetic:       +816.113612
Potential:     -771.304695
External:        +0.000000
XC:            -522.436880
Entropy (-ST):   -0.560929
Local:          +19.881004
--------------------------
Free energy:   -458.307889
Extrapolated:  -458.027424

Fermi level: -7.14047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25262    0.16761
  0   322     -7.25018    0.16660
  0   323     -7.13807    0.10978
  0   324     -6.99267    0.04127

  1   321     -7.26334    0.34382
  1   322     -7.25513    0.33728
  1   323     -7.13786    0.21932
  1   324     -6.65726    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34078
  1 Sn   -0.00000    0.00136   -2.22472
  2 Sn   -0.00000    0.01375    1.64784
  3 O    -2.39026   -0.00029   -0.77423
  4 O     2.39026   -0.00029   -0.77423
  5 O     0.00000   -0.01514   -0.16674
  6 O     0.00000   -0.01474    0.13544
  7 Sn    0.00000   -0.00255    0.95766
  8 Sn   -0.00000    0.13667    0.51147
  9 O    -0.91680    0.01606   -0.03792
 10 O     0.91680    0.01606   -0.03792
 11 O    -0.00000    0.01870   -0.56888
 12 O    -0.00000    0.00438    0.01001
 13 Sn    0.00000   -0.00171    0.00574
 14 Sn   -0.00000    0.00297    0.01880
 15 O     0.00307    0.00505   -0.00484
 16 O    -0.00307    0.00505   -0.00484
 17 O    -0.00000    0.00184    0.00760
 18 O     0.00000   -0.00432   -0.01567
 19 Sn   -0.00000    0.03182    0.09097
 20 Sn   -0.00000    0.05435   -0.19185
 21 O    -0.04303    0.05685    0.05704
 22 O     0.04303    0.05685    0.05704
 23 O    -0.00000    0.01422   -0.04289
 24 O    -0.00000    0.00003    1.29766
 25 Sn    0.00000   -0.00597   -2.17805
 26 Sn    0.00000   -0.00053    1.62300
 27 O    -2.41246   -0.02534   -0.79421
 28 O     2.41246   -0.02534   -0.79421
 29 O    -0.00000    0.00141   -0.23036
 30 O    -0.00000    0.00167    0.16208
 31 Sn   -0.00000    0.02284    0.98950
 32 Sn    0.00000   -0.02215    0.67269
 33 O    -0.95438    0.03097   -0.09324
 34 O     0.95438    0.03097   -0.09324
 35 O    -0.00000    0.00873   -0.56846
 36 O     0.00000   -0.00323   -0.01182
 37 Sn   -0.00000    0.00451   -0.00314
 38 Sn   -0.00000    0.02055   -0.00247
 39 O     0.00941   -0.00446    0.00140
 40 O    -0.00941   -0.00446    0.00140
 41 O     0.00000   -0.01269    0.02478
 42 O     0.00000   -0.01407   -0.00681
 43 Sn    0.00000   -0.00598    0.03212
 44 Sn   -0.00000    0.01057   -0.11101
 45 O    -0.06661   -0.02979    0.05053
 46 O     0.06661   -0.02979    0.05053
 47 O     0.00000   -0.01173   -0.01783
 48 O     0.00000   -0.00171    1.34167
 49 Sn   -0.00000    0.00462   -2.17969
 50 Sn    0.00000   -0.01338    1.64633
 51 O    -2.41227    0.02553   -0.79387
 52 O     2.41227    0.02553   -0.79387
 53 O    -0.00000    0.01439   -0.16311
 54 O    -0.00000    0.01241    0.13494
 55 Sn    0.00000   -0.02196    0.99277
 56 Sn    0.00000   -0.10472    0.46611
 57 O    -0.96178   -0.03337   -0.08063
 58 O     0.96178   -0.03337   -0.08063
 59 O    -0.00000    0.01081   -0.58209
 60 O     0.00000   -0.00127   -0.00602
 61 Sn   -0.00000    0.01529    0.00245
 62 Sn    0.00000   -0.01407   -0.00108
 63 O    -0.00340   -0.00270    0.00291
 64 O     0.00340   -0.00270    0.00291
 65 O    -0.00000    0.00919    0.02322
 66 O    -0.00000    0.01392   -0.01202
 67 Sn    0.00000   -0.00477    0.04708
 68 Sn    0.00000   -0.03413    0.05640
 69 O     0.04763    0.03942   -0.06728
 70 O    -0.04763    0.03942   -0.06728
 71 O     0.00000   -0.00726   -0.03753
 72 N    -0.00000    0.02883    0.14139
 73 N     0.00000   -0.05829   -0.24315
 74 O     0.00000   -0.15472    0.08065
 75 O     0.00000   -0.02141   -0.02640

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.082513   25.415241    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.802462   26.300758    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.558028   27.212654    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.986581   24.451789    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:52:56  -2.68   +inf  -458.029770    4      1      
iter:   2  06:54:49  -3.48  -3.76  -458.028792    3      1      
iter:   3  06:56:54  -3.94  -3.74  -458.031357    3      1      
iter:   4  06:59:00  -4.31  -3.92  -458.029552    3      1      
iter:   5  07:01:06  -4.56  -4.01  -458.029606    3      1      
iter:   6  07:03:11  -4.56  -4.10  -458.029950    3      1      
iter:   7  07:05:17  -4.79  -4.22  -458.029841    3      1      
iter:   8  07:07:23  -5.24  -4.33  -458.029518    2      1      
iter:   9  07:09:29  -5.62  -4.45  -458.030035    3      1      
iter:  10  07:11:35  -6.06  -4.47  -458.029485    3      1      
iter:  11  07:13:41  -6.30  -4.57  -458.029527    2      1      
iter:  12  07:15:47  -6.66  -4.68  -458.029676    2      1      
iter:  13  07:17:52  -7.03  -4.87  -458.029676    2      1      
iter:  14  07:19:58  -7.05  -4.96  -458.029734    2      1      
iter:  15  07:22:04  -7.34  -5.01  -458.029566    2      1      
iter:  16  07:24:10  -7.68  -5.07  -458.029678    2      1      

Converged after 16 iterations.

Dipole moment: (-61.809156, -42.596392, -0.745933) |e|*Ang

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

Kinetic:       +816.168955
Potential:     -771.341318
External:        +0.000000
XC:            -522.460866
Entropy (-ST):   -0.560624
Local:          +19.883864
--------------------------
Free energy:   -458.309990
Extrapolated:  -458.029678

Fermi level: -7.13852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25016    0.16741
  0   322     -7.24871    0.16680
  0   323     -7.13621    0.10983
  0   324     -6.99068    0.04126

  1   321     -7.26188    0.34420
  1   322     -7.25263    0.33684
  1   323     -7.13601    0.21943
  1   324     -6.65526    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34040
  1 Sn   -0.00000    0.00137   -2.22492
  2 Sn   -0.00000    0.01376    1.64747
  3 O    -2.39014   -0.00029   -0.77462
  4 O     2.39014   -0.00029   -0.77462
  5 O     0.00000   -0.01515   -0.16710
  6 O     0.00000   -0.01474    0.13526
  7 Sn    0.00000   -0.00254    0.95753
  8 Sn   -0.00000    0.13671    0.51141
  9 O    -0.91688    0.01606   -0.03801
 10 O     0.91688    0.01606   -0.03801
 11 O    -0.00000    0.01869   -0.56880
 12 O    -0.00000    0.00435    0.01032
 13 Sn    0.00000   -0.00150    0.00477
 14 Sn   -0.00000    0.00309    0.01845
 15 O     0.00310    0.00494   -0.00478
 16 O    -0.00310    0.00494   -0.00478
 17 O    -0.00000    0.00167    0.00834
 18 O     0.00000   -0.00435   -0.01539
 19 Sn   -0.00000    0.03214    0.09231
 20 Sn   -0.00000    0.05540   -0.19112
 21 O    -0.04401    0.05690    0.05839
 22 O     0.04401    0.05690    0.05839
 23 O    -0.00000    0.01397   -0.04198
 24 O    -0.00000    0.00003    1.29728
 25 Sn    0.00000   -0.00597   -2.17824
 26 Sn    0.00000   -0.00053    1.62262
 27 O    -2.41234   -0.02534   -0.79460
 28 O     2.41234   -0.02534   -0.79460
 29 O    -0.00000    0.00141   -0.23072
 30 O    -0.00000    0.00167    0.16188
 31 Sn   -0.00000    0.02283    0.98946
 32 Sn    0.00000   -0.02217    0.67264
 33 O    -0.95445    0.03096   -0.09333
 34 O     0.95445    0.03096   -0.09333
 35 O    -0.00000    0.00875   -0.56836
 36 O     0.00000   -0.00321   -0.01155
 37 Sn   -0.00000    0.00467   -0.00391
 38 Sn   -0.00000    0.02044   -0.00304
 39 O     0.00945   -0.00447    0.00144
 40 O    -0.00945   -0.00447    0.00144
 41 O     0.00000   -0.01239    0.02510
 42 O     0.00000   -0.01381   -0.00677
 43 Sn    0.00000   -0.00594    0.03384
 44 Sn   -0.00000    0.00874   -0.07616
 45 O    -0.06974   -0.02507    0.05316
 46 O     0.06974   -0.02507    0.05316
 47 O     0.00000   -0.01203   -0.01641
 48 O     0.00000   -0.00171    1.34129
 49 Sn   -0.00000    0.00462   -2.17987
 50 Sn    0.00000   -0.01338    1.64596
 51 O    -2.41215    0.02553   -0.79427
 52 O     2.41215    0.02553   -0.79427
 53 O    -0.00000    0.01439   -0.16347
 54 O    -0.00000    0.01241    0.13476
 55 Sn    0.00000   -0.02197    0.99272
 56 Sn    0.00000   -0.10474    0.46601
 57 O    -0.96186   -0.03336   -0.08072
 58 O     0.96186   -0.03336   -0.08072
 59 O    -0.00000    0.01081   -0.58200
 60 O     0.00000   -0.00126   -0.00561
 61 Sn   -0.00000    0.01492    0.00136
 62 Sn    0.00000   -0.01408   -0.00198
 63 O    -0.00338   -0.00260    0.00301
 64 O     0.00338   -0.00260    0.00301
 65 O    -0.00000    0.00909    0.02425
 66 O    -0.00000    0.01362   -0.01190
 67 Sn    0.00000   -0.00498    0.04895
 68 Sn    0.00000   -0.03342    0.05753
 69 O     0.04725    0.03834   -0.06746
 70 O    -0.04725    0.03834   -0.06746
 71 O     0.00000   -0.00685   -0.03706
 72 N     0.00000   -0.03973    0.11200
 73 N     0.00000   -0.09132   -0.23533
 74 O     0.00000   -0.11513    0.16310
 75 O     0.00000   -0.02048   -0.05123

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.090947   25.407096    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.794825   26.304788    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.525159   27.235449    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.991581   24.454720    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:28:16  -2.33   +inf  -458.033737    4      1      
iter:   2  07:30:22  -3.12  -3.51  -458.035606    2      1      
iter:   3  07:32:28  -3.58  -3.55  -458.035598    3      1      
iter:   4  07:34:34  -3.86  -3.83  -458.031968    3      1      
iter:   5  07:36:40  -4.08  -3.75  -458.034486    3      1      
iter:   6  07:38:46  -4.43  -4.04  -458.034321    3      1      
iter:   7  07:40:52  -4.65  -4.14  -458.033765    3      1      
iter:   8  07:42:59  -4.89  -4.25  -458.033634    3      1      
iter:   9  07:45:04  -5.22  -4.29  -458.034060    3      1      
iter:  10  07:47:09  -5.65  -4.39  -458.033717    2      1      
iter:  11  07:49:14  -6.08  -4.53  -458.034027    2      1      
iter:  12  07:51:20  -6.54  -4.57  -458.033848    2      1      
iter:  13  07:53:23  -6.53  -4.67  -458.033816    3      1      
iter:  14  07:55:29  -6.67  -4.84  -458.033849    2      1      
iter:  15  07:57:34  -6.91  -4.92  -458.033737    2      1      
iter:  16  07:59:40  -7.42  -4.88  -458.033889    2      1      

Converged after 16 iterations.

Dipole moment: (-61.809288, -42.601288, -0.741909) |e|*Ang

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

Kinetic:       +816.180107
Potential:     -771.338301
External:        +0.000000
XC:            -522.478127
Entropy (-ST):   -0.560175
Local:          +19.882520
--------------------------
Free energy:   -458.313976
Extrapolated:  -458.033889

Fermi level: -7.13480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24567    0.16709
  0   322     -7.24545    0.16700
  0   323     -7.13260    0.10989
  0   324     -6.98749    0.04144

  1   321     -7.25853    0.34449
  1   322     -7.24808    0.33616
  1   323     -7.13240    0.21956
  1   324     -6.65208    0.00353



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34061
  1 Sn   -0.00000    0.00137   -2.22521
  2 Sn   -0.00000    0.01376    1.64738
  3 O    -2.39001   -0.00029   -0.77417
  4 O     2.39001   -0.00029   -0.77417
  5 O     0.00000   -0.01515   -0.16647
  6 O     0.00000   -0.01474    0.13574
  7 Sn    0.00000   -0.00253    0.95734
  8 Sn   -0.00000    0.13670    0.51118
  9 O    -0.91683    0.01605   -0.03786
 10 O     0.91683    0.01605   -0.03786
 11 O    -0.00000    0.01867   -0.56868
 12 O    -0.00000    0.00434    0.01029
 13 Sn    0.00000   -0.00125    0.00476
 14 Sn   -0.00000    0.00312    0.01876
 15 O     0.00326    0.00485   -0.00483
 16 O    -0.00326    0.00485   -0.00483
 17 O    -0.00000    0.00158    0.00814
 18 O     0.00000   -0.00431   -0.01558
 19 Sn   -0.00000    0.03238    0.09239
 20 Sn   -0.00000    0.05731   -0.18932
 21 O    -0.04456    0.05682    0.05905
 22 O     0.04456    0.05682    0.05905
 23 O    -0.00000    0.01355   -0.04223
 24 O    -0.00000    0.00003    1.29749
 25 Sn    0.00000   -0.00597   -2.17854
 26 Sn    0.00000   -0.00053    1.62253
 27 O    -2.41221   -0.02533   -0.79416
 28 O     2.41221   -0.02533   -0.79416
 29 O    -0.00000    0.00142   -0.23010
 30 O    -0.00000    0.00167    0.16237
 31 Sn   -0.00000    0.02283    0.98921
 32 Sn    0.00000   -0.02217    0.67244
 33 O    -0.95440    0.03096   -0.09320
 34 O     0.95440    0.03096   -0.09320
 35 O    -0.00000    0.00877   -0.56822
 36 O     0.00000   -0.00320   -0.01156
 37 Sn   -0.00000    0.00473   -0.00378
 38 Sn   -0.00000    0.02037   -0.00304
 39 O     0.00959   -0.00444    0.00131
 40 O    -0.00959   -0.00444    0.00131
 41 O     0.00000   -0.01199    0.02466
 42 O     0.00000   -0.01346   -0.00735
 43 Sn    0.00000   -0.00610    0.03374
 44 Sn   -0.00000    0.00683   -0.03581
 45 O    -0.07295   -0.01925    0.05457
 46 O     0.07295   -0.01925    0.05457
 47 O     0.00000   -0.01191   -0.01688
 48 O     0.00000   -0.00172    1.34150
 49 Sn   -0.00000    0.00461   -2.18017
 50 Sn    0.00000   -0.01338    1.64586
 51 O    -2.41202    0.02553   -0.79382
 52 O     2.41202    0.02553   -0.79382
 53 O    -0.00000    0.01439   -0.16284
 54 O    -0.00000    0.01240    0.13523
 55 Sn    0.00000   -0.02197    0.99249
 56 Sn    0.00000   -0.10473    0.46573
 57 O    -0.96181   -0.03335   -0.08057
 58 O     0.96181   -0.03335   -0.08057
 59 O    -0.00000    0.01080   -0.58184
 60 O     0.00000   -0.00127   -0.00548
 61 Sn   -0.00000    0.01462    0.00118
 62 Sn    0.00000   -0.01404   -0.00217
 63 O    -0.00321   -0.00253    0.00299
 64 O     0.00321   -0.00253    0.00299
 65 O    -0.00000    0.00882    0.02458
 66 O    -0.00000    0.01321   -0.01214
 67 Sn    0.00000   -0.00498    0.04989
 68 Sn    0.00000   -0.03238    0.05653
 69 O     0.04586    0.03588   -0.06703
 70 O    -0.04586    0.03588   -0.06703
 71 O     0.00000   -0.00665   -0.03730
 72 N     0.00000   -0.02951    0.11777
 73 N     0.00000   -0.14007   -0.22502
 74 O    -0.00000    0.04539    0.23587
 75 O     0.00000   -0.00347   -0.08080

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.102327   25.408095    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.793866   26.311598    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.496802   27.263660    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.997278   24.457681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:04:03  -2.31   +inf  -458.034016    4      1      
iter:   2  08:06:08  -3.08  -3.43  -458.042551    3      1      
iter:   3  08:08:14  -3.54  -3.41  -458.034839    3      1      
iter:   4  08:10:19  -3.89  -3.67  -458.037867    3      1      
iter:   5  08:12:25  -3.99  -3.76  -458.034417    2      1      
iter:   6  08:14:31  -4.27  -3.88  -458.035370    3      1      
iter:   7  08:16:38  -4.71  -4.07  -458.034917    3      1      
iter:   8  08:18:44  -4.77  -4.17  -458.034523    3      1      
iter:   9  08:20:50  -5.17  -4.24  -458.034836    3      1      
iter:  10  08:22:56  -5.64  -4.33  -458.034507    3      1      
iter:  11  08:25:02  -5.92  -4.38  -458.035091    2      1      
iter:  12  08:27:05  -6.45  -4.52  -458.034820    2      1      
iter:  13  08:29:11  -6.62  -4.66  -458.034896    3      1      
iter:  14  08:31:17  -6.52  -4.74  -458.034838    3      1      
iter:  15  08:33:23  -6.86  -4.94  -458.034654    2      1      
iter:  16  08:35:29  -7.51  -4.90  -458.034827    2      1      

Converged after 16 iterations.

Dipole moment: (-61.809507, -42.606483, -0.743463) |e|*Ang

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

Kinetic:       +816.370812
Potential:     -771.482098
External:        +0.000000
XC:            -522.526746
Entropy (-ST):   -0.559838
Local:          +19.883124
--------------------------
Free energy:   -458.314746
Extrapolated:  -458.034827

Fermi level: -7.13612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24728    0.16721
  0   322     -7.24633    0.16681
  0   323     -7.13411    0.11000
  0   324     -6.98892    0.04148

  1   321     -7.26032    0.34485
  1   322     -7.24867    0.33556
  1   323     -7.13393    0.21979
  1   324     -6.65350    0.00353



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34053
  1 Sn   -0.00000    0.00137   -2.22563
  2 Sn   -0.00000    0.01376    1.64649
  3 O    -2.39011   -0.00029   -0.77421
  4 O     2.39011   -0.00029   -0.77421
  5 O     0.00000   -0.01516   -0.16624
  6 O     0.00000   -0.01475    0.13595
  7 Sn    0.00000   -0.00253    0.95716
  8 Sn   -0.00000    0.13672    0.51096
  9 O    -0.91685    0.01604   -0.03773
 10 O     0.91685    0.01604   -0.03773
 11 O    -0.00000    0.01866   -0.56849
 12 O    -0.00000    0.00430    0.01059
 13 Sn    0.00000   -0.00099    0.00411
 14 Sn   -0.00000    0.00321    0.01881
 15 O     0.00347    0.00473   -0.00465
 16 O    -0.00347    0.00473   -0.00465
 17 O    -0.00000    0.00143    0.00907
 18 O     0.00000   -0.00428   -0.01522
 19 Sn   -0.00000    0.03261    0.09296
 20 Sn   -0.00000    0.05814   -0.19510
 21 O    -0.04557    0.05706    0.06078
 22 O     0.04557    0.05706    0.06078
 23 O    -0.00000    0.01332   -0.04190
 24 O    -0.00000    0.00003    1.29740
 25 Sn    0.00000   -0.00596   -2.17896
 26 Sn    0.00000   -0.00053    1.62165
 27 O    -2.41231   -0.02533   -0.79419
 28 O     2.41231   -0.02533   -0.79419
 29 O    -0.00000    0.00142   -0.22987
 30 O    -0.00000    0.00167    0.16259
 31 Sn   -0.00000    0.02283    0.98905
 32 Sn    0.00000   -0.02219    0.67223
 33 O    -0.95440    0.03096   -0.09307
 34 O     0.95440    0.03096   -0.09307
 35 O    -0.00000    0.00878   -0.56804
 36 O     0.00000   -0.00316   -0.01136
 37 Sn   -0.00000    0.00486   -0.00433
 38 Sn   -0.00000    0.02026   -0.00326
 39 O     0.00977   -0.00444    0.00145
 40 O    -0.00977   -0.00444    0.00145
 41 O     0.00000   -0.01173    0.02495
 42 O     0.00000   -0.01334   -0.00724
 43 Sn    0.00000   -0.00614    0.03443
 44 Sn   -0.00000    0.00596    0.00584
 45 O    -0.07673   -0.01461    0.05769
 46 O     0.07673   -0.01461    0.05769
 47 O     0.00000   -0.01212   -0.01703
 48 O     0.00000   -0.00171    1.34141
 49 Sn   -0.00000    0.00461   -2.18060
 50 Sn    0.00000   -0.01338    1.64497
 51 O    -2.41211    0.02553   -0.79385
 52 O     2.41211    0.02553   -0.79385
 53 O    -0.00000    0.01440   -0.16261
 54 O    -0.00000    0.01241    0.13545
 55 Sn    0.00000   -0.02197    0.99230
 56 Sn    0.00000   -0.10473    0.46546
 57 O    -0.96182   -0.03333   -0.08044
 58 O     0.96182   -0.03333   -0.08044
 59 O    -0.00000    0.01080   -0.58166
 60 O     0.00000   -0.00127   -0.00512
 61 Sn   -0.00000    0.01425    0.00055
 62 Sn    0.00000   -0.01403   -0.00266
 63 O    -0.00305   -0.00243    0.00319
 64 O     0.00305   -0.00243    0.00319
 65 O    -0.00000    0.00875    0.02570
 66 O    -0.00000    0.01302   -0.01182
 67 Sn    0.00000   -0.00503    0.05168
 68 Sn    0.00000   -0.03236    0.05587
 69 O     0.04486    0.03410   -0.06682
 70 O    -0.04486    0.03410   -0.06682
 71 O     0.00000   -0.00629   -0.03763
 72 N     0.00000   -0.16886   -0.22727
 73 N     0.00000   -0.05152    0.04385
 74 O    -0.00000    0.07470    0.18061
 75 O     0.00000   -0.00411   -0.11410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.092522   25.405377    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.789433   26.305407    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.493842   27.257388    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.996595   24.455860    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:41:25  -3.29   +inf  -458.036600    3      1      
iter:   2  08:43:31  -4.14  -3.77  -458.038372    3      1      
iter:   3  08:45:37  -4.64  -3.75  -458.033811    3      1      
iter:   4  08:47:43  -4.89  -3.86  -458.036435    3      1      
iter:   5  08:49:47  -4.75  -4.07  -458.035303    3      1      
iter:   6  08:51:52  -5.49  -4.47  -458.035193    2      1      
iter:   7  08:53:59  -5.66  -4.59  -458.035191    3      1      
iter:   8  08:56:05  -5.70  -4.77  -458.035180    2      1      
iter:   9  08:58:09  -6.36  -4.86  -458.034915    2      1      
iter:  10  09:00:15  -6.77  -4.83  -458.035224    2      1      
iter:  11  09:02:20  -7.24  -4.94  -458.035231    2      1      
iter:  12  09:04:26  -7.30  -4.97  -458.035027    2      1      
iter:  13  09:06:31  -7.07  -5.04  -458.035118    2      1      
iter:  14  09:08:37  -7.70  -5.42  -458.035124    2      1      

Converged after 14 iterations.

Dipole moment: (-61.809355, -42.606027, -0.744713) |e|*Ang

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

Kinetic:       +816.309349
Potential:     -771.438744
External:        +0.000000
XC:            -522.509402
Entropy (-ST):   -0.560110
Local:          +19.883728
--------------------------
Free energy:   -458.315179
Extrapolated:  -458.035124

Fermi level: -7.13737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24822    0.16708
  0   322     -7.24816    0.16705
  0   323     -7.13531    0.10997
  0   324     -6.98977    0.04134

  1   321     -7.26128    0.34462
  1   322     -7.25058    0.33609
  1   323     -7.13513    0.21973
  1   324     -6.65435    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34082
  1 Sn   -0.00000    0.00137   -2.22497
  2 Sn   -0.00000    0.01376    1.64758
  3 O    -2.39021   -0.00029   -0.77433
  4 O     2.39021   -0.00029   -0.77433
  5 O     0.00000   -0.01515   -0.16670
  6 O     0.00000   -0.01474    0.13555
  7 Sn    0.00000   -0.00253    0.95729
  8 Sn   -0.00000    0.13671    0.51100
  9 O    -0.91685    0.01604   -0.03791
 10 O     0.91685    0.01604   -0.03791
 11 O    -0.00000    0.01866   -0.56871
 12 O    -0.00000    0.00431    0.01038
 13 Sn    0.00000   -0.00101    0.00439
 14 Sn   -0.00000    0.00317    0.01893
 15 O     0.00329    0.00475   -0.00472
 16 O    -0.00329    0.00475   -0.00472
 17 O    -0.00000    0.00151    0.00863
 18 O     0.00000   -0.00441   -0.01509
 19 Sn   -0.00000    0.03174    0.08956
 20 Sn   -0.00000    0.05915   -0.19089
 21 O    -0.04425    0.05591    0.05816
 22 O     0.04425    0.05591    0.05816
 23 O    -0.00000    0.01352   -0.04272
 24 O    -0.00000    0.00003    1.29770
 25 Sn    0.00000   -0.00596   -2.17830
 26 Sn    0.00000   -0.00053    1.62274
 27 O    -2.41241   -0.02533   -0.79431
 28 O     2.41241   -0.02533   -0.79431
 29 O    -0.00000    0.00142   -0.23032
 30 O    -0.00000    0.00167    0.16219
 31 Sn   -0.00000    0.02284    0.98916
 32 Sn    0.00000   -0.02219    0.67224
 33 O    -0.95441    0.03097   -0.09325
 34 O     0.95441    0.03097   -0.09325
 35 O    -0.00000    0.00878   -0.56828
 36 O     0.00000   -0.00316   -0.01154
 37 Sn   -0.00000    0.00462   -0.00391
 38 Sn   -0.00000    0.02026   -0.00297
 39 O     0.00961   -0.00440    0.00142
 40 O    -0.00961   -0.00440    0.00142
 41 O     0.00000   -0.01180    0.02522
 42 O     0.00000   -0.01332   -0.00676
 43 Sn    0.00000   -0.00538    0.03194
 44 Sn   -0.00000    0.00412   -0.02491
 45 O    -0.07474   -0.01543    0.05577
 46 O     0.07474   -0.01543    0.05577
 47 O     0.00000   -0.01157   -0.01811
 48 O     0.00000   -0.00171    1.34171
 49 Sn   -0.00000    0.00461   -2.17994
 50 Sn    0.00000   -0.01338    1.64606
 51 O    -2.41222    0.02553   -0.79398
 52 O     2.41222    0.02553   -0.79398
 53 O    -0.00000    0.01439   -0.16306
 54 O    -0.00000    0.01241    0.13505
 55 Sn    0.00000   -0.02198    0.99240
 56 Sn    0.00000   -0.10472    0.46551
 57 O    -0.96183   -0.03334   -0.08062
 58 O     0.96183   -0.03334   -0.08062
 59 O    -0.00000    0.01080   -0.58189
 60 O     0.00000   -0.00128   -0.00534
 61 Sn   -0.00000    0.01452    0.00081
 62 Sn    0.00000   -0.01398   -0.00242
 63 O    -0.00321   -0.00248    0.00312
 64 O     0.00321   -0.00248    0.00312
 65 O    -0.00000    0.00867    0.02539
 66 O    -0.00000    0.01310   -0.01153
 67 Sn    0.00000   -0.00511    0.04949
 68 Sn    0.00000   -0.03232    0.05307
 69 O     0.04634    0.03546   -0.06856
 70 O    -0.04634    0.03546   -0.06856
 71 O     0.00000   -0.00688   -0.03869
 72 N     0.00000   -0.08084   -0.15513
 73 N     0.00000   -0.04999    0.11844
 74 O    -0.00000    0.04858    0.11366
 75 O     0.00000   -0.00708   -0.08752

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.074407   25.406479    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.787558   26.295739    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.507045   27.236856    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.991914   24.451390    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:42  -2.56   +inf  -458.049861    3      1      
iter:   2  09:14:48  -3.30  -3.33  -458.031379    4      1      
iter:   3  09:16:54  -3.77  -3.07  -458.039257    4      1      
iter:   4  09:18:59  -4.07  -3.65  -458.034583    3      1      
iter:   5  09:21:05  -4.04  -3.77  -458.035356    3      1      
iter:   6  09:23:11  -4.69  -4.14  -458.035159    3      1      
iter:   7  09:25:18  -4.96  -4.20  -458.034897    3      1      
iter:   8  09:27:24  -5.06  -4.31  -458.034915    3      1      
iter:   9  09:29:28  -5.52  -4.50  -458.034760    3      1      
iter:  10  09:31:33  -5.83  -4.55  -458.035218    2      1      
iter:  11  09:33:39  -6.15  -4.56  -458.034743    3      1      
iter:  12  09:35:45  -6.68  -4.80  -458.034798    2      1      
iter:  13  09:37:50  -7.00  -4.90  -458.034913    2      1      
iter:  14  09:39:57  -7.54  -5.00  -458.034817    2      1      

Converged after 14 iterations.

Dipole moment: (-61.809088, -42.601319, -0.747393) |e|*Ang

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

Kinetic:       +816.287059
Potential:     -771.430154
External:        +0.000000
XC:            -522.493654
Entropy (-ST):   -0.560577
Local:          +19.882221
--------------------------
Free energy:   -458.315106
Extrapolated:  -458.034817

Fermi level: -7.13986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25166    0.16747
  0   322     -7.25005    0.16681
  0   323     -7.13761    0.10986
  0   324     -6.99193    0.04123

  1   321     -7.26322    0.34421
  1   322     -7.25407    0.33692
  1   323     -7.13743    0.21952
  1   324     -6.65654    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34052
  1 Sn   -0.00000    0.00137   -2.22464
  2 Sn   -0.00000    0.01376    1.64817
  3 O    -2.39010   -0.00029   -0.77420
  4 O     2.39010   -0.00029   -0.77420
  5 O     0.00000   -0.01515   -0.16679
  6 O     0.00000   -0.01474    0.13536
  7 Sn    0.00000   -0.00253    0.95748
  8 Sn   -0.00000    0.13670    0.51135
  9 O    -0.91680    0.01604   -0.03803
 10 O     0.91680    0.01604   -0.03803
 11 O    -0.00000    0.01867   -0.56892
 12 O    -0.00000    0.00434    0.01002
 13 Sn    0.00000   -0.00118    0.00521
 14 Sn   -0.00000    0.00311    0.01903
 15 O     0.00307    0.00482   -0.00489
 16 O    -0.00307    0.00482   -0.00489
 17 O    -0.00000    0.00163    0.00742
 18 O     0.00000   -0.00456   -0.01556
 19 Sn   -0.00000    0.03130    0.08821
 20 Sn   -0.00000    0.05859   -0.18354
 21 O    -0.04278    0.05513    0.05589
 22 O     0.04278    0.05513    0.05589
 23 O    -0.00000    0.01400   -0.04248
 24 O    -0.00000    0.00003    1.29740
 25 Sn    0.00000   -0.00597   -2.17798
 26 Sn    0.00000   -0.00053    1.62333
 27 O    -2.41230   -0.02533   -0.79417
 28 O     2.41230   -0.02533   -0.79417
 29 O    -0.00000    0.00142   -0.23042
 30 O    -0.00000    0.00167    0.16200
 31 Sn   -0.00000    0.02284    0.98935
 32 Sn    0.00000   -0.02218    0.67253
 33 O    -0.95437    0.03097   -0.09337
 34 O     0.95437    0.03097   -0.09337
 35 O    -0.00000    0.00877   -0.56850
 36 O     0.00000   -0.00318   -0.01188
 37 Sn   -0.00000    0.00429   -0.00305
 38 Sn   -0.00000    0.02031   -0.00261
 39 O     0.00942   -0.00438    0.00133
 40 O    -0.00942   -0.00438    0.00133
 41 O     0.00000   -0.01205    0.02507
 42 O     0.00000   -0.01343   -0.00668
 43 Sn    0.00000   -0.00489    0.03074
 44 Sn   -0.00000    0.00401   -0.08820
 45 O    -0.07014   -0.02084    0.05273
 46 O     0.07014   -0.02084    0.05273
 47 O     0.00000   -0.01137   -0.01810
 48 O     0.00000   -0.00172    1.34141
 49 Sn   -0.00000    0.00461   -2.17961
 50 Sn    0.00000   -0.01338    1.64666
 51 O    -2.41211    0.02553   -0.79384
 52 O     2.41211    0.02553   -0.79384
 53 O    -0.00000    0.01439   -0.16316
 54 O    -0.00000    0.01240    0.13486
 55 Sn    0.00000   -0.02198    0.99259
 56 Sn    0.00000   -0.10472    0.46590
 57 O    -0.96178   -0.03335   -0.08075
 58 O     0.96178   -0.03335   -0.08075
 59 O    -0.00000    0.01080   -0.58210
 60 O     0.00000   -0.00129   -0.00578
 61 Sn   -0.00000    0.01502    0.00171
 62 Sn    0.00000   -0.01397   -0.00192
 63 O    -0.00341   -0.00256    0.00293
 64 O     0.00341   -0.00256    0.00293
 65 O    -0.00000    0.00873    0.02412
 66 O    -0.00000    0.01337   -0.01184
 67 Sn    0.00000   -0.00540    0.04772
 68 Sn    0.00000   -0.03282    0.05405
 69 O     0.04877    0.03875   -0.07007
 70 O    -0.04877    0.03875   -0.07007
 71 O     0.00000   -0.00723   -0.03858
 72 N     0.00000   -0.01593   -0.07477
 73 N     0.00000   -0.14398    0.06152
 74 O    -0.00000    0.02640    0.08574
 75 O     0.00000   -0.01133   -0.02914

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.067456   25.404647    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.782098   26.295179    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.504705   27.235297    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.990768   24.449027    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:05  -3.64   +inf  -458.035457    3      1      
iter:   2  09:47:10  -4.49  -3.71  -458.041913    3      1      
iter:   3  09:49:16  -5.08  -3.62  -458.036694    3      1      
iter:   4  09:51:22  -5.32  -3.90  -458.036615    3      1      
iter:   5  09:53:28  -5.19  -4.04  -458.036289    3      1      
iter:   6  09:55:33  -5.33  -4.21  -458.035704    3      1      
iter:   7  09:57:38  -5.74  -4.41  -458.035649    3      1      
iter:   8  09:59:42  -5.82  -4.57  -458.035528    3      1      
iter:   9  10:01:48  -6.29  -4.62  -458.035421    3      1      
iter:  10  10:03:54  -6.51  -4.77  -458.035426    3      1      
iter:  11  10:05:58  -7.05  -4.83  -458.035319    2      1      
iter:  12  10:08:02  -7.38  -4.86  -458.035504    2      1      
iter:  13  10:10:09  -7.40  -4.98  -458.035382    2      1      

Converged after 13 iterations.

Dipole moment: (-61.808961, -42.602036, -0.745911) |e|*Ang

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

Kinetic:       +815.995820
Potential:     -771.202615
External:        +0.000000
XC:            -522.426125
Entropy (-ST):   -0.560685
Local:          +19.877881
--------------------------
Free energy:   -458.315724
Extrapolated:  -458.035382

Fermi level: -7.13837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25049    0.16760
  0   322     -7.24817    0.16664
  0   323     -7.13607    0.10983
  0   324     -6.99063    0.04129

  1   321     -7.26135    0.34390
  1   322     -7.25293    0.33720
  1   323     -7.13589    0.21946
  1   324     -6.65527    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34095
  1 Sn   -0.00000    0.00137   -2.22447
  2 Sn   -0.00000    0.01376    1.64835
  3 O    -2.38991   -0.00029   -0.77403
  4 O     2.38991   -0.00029   -0.77403
  5 O     0.00000   -0.01515   -0.16701
  6 O     0.00000   -0.01474    0.13520
  7 Sn    0.00000   -0.00253    0.95781
  8 Sn   -0.00000    0.13669    0.51169
  9 O    -0.91684    0.01605   -0.03806
 10 O     0.91684    0.01605   -0.03806
 11 O    -0.00000    0.01867   -0.56908
 12 O    -0.00000    0.00434    0.00983
 13 Sn    0.00000   -0.00120    0.00542
 14 Sn   -0.00000    0.00311    0.01902
 15 O     0.00297    0.00483   -0.00494
 16 O    -0.00297    0.00483   -0.00494
 17 O    -0.00000    0.00157    0.00683
 18 O     0.00000   -0.00471   -0.01603
 19 Sn   -0.00000    0.03130    0.08934
 20 Sn   -0.00000    0.05787   -0.18290
 21 O    -0.04253    0.05514    0.05621
 22 O     0.04253    0.05514    0.05621
 23 O    -0.00000    0.01371   -0.04019
 24 O    -0.00000    0.00003    1.29783
 25 Sn    0.00000   -0.00597   -2.17780
 26 Sn    0.00000   -0.00053    1.62350
 27 O    -2.41211   -0.02534   -0.79401
 28 O     2.41211   -0.02534   -0.79401
 29 O    -0.00000    0.00142   -0.23063
 30 O    -0.00000    0.00167    0.16184
 31 Sn   -0.00000    0.02284    0.98967
 32 Sn    0.00000   -0.02217    0.67288
 33 O    -0.95441    0.03097   -0.09339
 34 O     0.95441    0.03097   -0.09339
 35 O    -0.00000    0.00876   -0.56866
 36 O     0.00000   -0.00319   -0.01199
 37 Sn   -0.00000    0.00432   -0.00301
 38 Sn   -0.00000    0.02036   -0.00261
 39 O     0.00933   -0.00439    0.00124
 40 O    -0.00933   -0.00439    0.00124
 41 O     0.00000   -0.01203    0.02478
 42 O     0.00000   -0.01339   -0.00715
 43 Sn    0.00000   -0.00516    0.03145
 44 Sn   -0.00000    0.00078   -0.11412
 45 O    -0.06791   -0.02420    0.05100
 46 O     0.06791   -0.02420    0.05100
 47 O     0.00000   -0.01161   -0.01654
 48 O     0.00000   -0.00171    1.34184
 49 Sn   -0.00000    0.00462   -2.17944
 50 Sn    0.00000   -0.01338    1.64683
 51 O    -2.41191    0.02553   -0.79367
 52 O     2.41191    0.02553   -0.79367
 53 O    -0.00000    0.01439   -0.16337
 54 O    -0.00000    0.01240    0.13470
 55 Sn    0.00000   -0.02198    0.99294
 56 Sn    0.00000   -0.10472    0.46623
 57 O    -0.96182   -0.03336   -0.08077
 58 O     0.96182   -0.03336   -0.08077
 59 O    -0.00000    0.01080   -0.58226
 60 O     0.00000   -0.00128   -0.00599
 61 Sn   -0.00000    0.01499    0.00193
 62 Sn    0.00000   -0.01402   -0.00190
 63 O    -0.00348   -0.00258    0.00289
 64 O     0.00348   -0.00258    0.00289
 65 O    -0.00000    0.00875    0.02359
 66 O    -0.00000    0.01345   -0.01222
 67 Sn    0.00000   -0.00498    0.04756
 68 Sn    0.00000   -0.03273    0.05541
 69 O     0.05076    0.04158   -0.07149
 70 O    -0.05076    0.04158   -0.07149
 71 O     0.00000   -0.00683   -0.03681
 72 N    -0.00000    0.11966    0.09503
 73 N     0.00000   -0.22378   -0.05638
 74 O     0.00000   -0.04146   -0.00869
 75 O     0.00000   -0.02203   -0.00313

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.063020   25.407034    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.780059   26.295447    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.504868   27.234664    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.989770   24.447364    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:15:32  -4.20   +inf  -458.039758    3      1      
iter:   2  10:17:37  -4.78  -3.80  -458.029620    4      1      
iter:   3  10:19:43  -5.15  -3.49  -458.036269    3      1      
iter:   4  10:21:49  -5.77  -4.27  -458.035558    3      1      
iter:   5  10:23:55  -5.95  -4.61  -458.035557    2      1      
iter:   6  10:26:01  -6.11  -4.76  -458.035579    2      1      
iter:   7  10:28:06  -6.34  -4.84  -458.035499    2      1      
iter:   8  10:30:11  -6.62  -4.98  -458.035456    2      1      
iter:   9  10:32:18  -7.01  -5.17  -458.035419    2      1      
iter:  10  10:34:24  -7.54  -5.21  -458.035471    2      1      

Converged after 10 iterations.

Dipole moment: (-61.808948, -42.600818, -0.748138) |e|*Ang

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

Kinetic:       +816.047302
Potential:     -771.253760
External:        +0.000000
XC:            -522.427428
Entropy (-ST):   -0.560757
Local:          +19.878794
--------------------------
Free energy:   -458.315850
Extrapolated:  -458.035471

Fermi level: -7.14034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25251    0.16762
  0   322     -7.25014    0.16664
  0   323     -7.13804    0.10984
  0   324     -6.99246    0.04125

  1   321     -7.26333    0.34391
  1   322     -7.25497    0.33726
  1   323     -7.13786    0.21946
  1   324     -6.65708    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34068
  1 Sn   -0.00000    0.00137   -2.22461
  2 Sn   -0.00000    0.01376    1.64785
  3 O    -2.39023   -0.00029   -0.77427
  4 O     2.39023   -0.00029   -0.77427
  5 O     0.00000   -0.01515   -0.16682
  6 O     0.00000   -0.01474    0.13537
  7 Sn    0.00000   -0.00253    0.95764
  8 Sn   -0.00000    0.13669    0.51156
  9 O    -0.91678    0.01605   -0.03801
 10 O     0.91678    0.01605   -0.03801
 11 O    -0.00000    0.01868   -0.56897
 12 O    -0.00000    0.00434    0.00979
 13 Sn    0.00000   -0.00127    0.00579
 14 Sn   -0.00000    0.00311    0.01919
 15 O     0.00294    0.00486   -0.00496
 16 O    -0.00294    0.00486   -0.00496
 17 O    -0.00000    0.00152    0.00659
 18 O     0.00000   -0.00475   -0.01570
 19 Sn   -0.00000    0.03192    0.08905
 20 Sn   -0.00000    0.05767   -0.18354
 21 O    -0.04267    0.05557    0.05628
 22 O     0.04267    0.05557    0.05628
 23 O    -0.00000    0.01399   -0.04210
 24 O    -0.00000    0.00003    1.29756
 25 Sn    0.00000   -0.00597   -2.17795
 26 Sn    0.00000   -0.00053    1.62301
 27 O    -2.41242   -0.02534   -0.79425
 28 O     2.41242   -0.02534   -0.79425
 29 O    -0.00000    0.00141   -0.23044
 30 O    -0.00000    0.00167    0.16200
 31 Sn   -0.00000    0.02283    0.98950
 32 Sn    0.00000   -0.02217    0.67278
 33 O    -0.95436    0.03098   -0.09334
 34 O     0.95436    0.03098   -0.09334
 35 O    -0.00000    0.00876   -0.56854
 36 O     0.00000   -0.00320   -0.01191
 37 Sn   -0.00000    0.00436   -0.00285
 38 Sn   -0.00000    0.02038   -0.00258
 39 O     0.00932   -0.00444    0.00115
 40 O    -0.00932   -0.00444    0.00115
 41 O     0.00000   -0.01208    0.02437
 42 O     0.00000   -0.01345   -0.00735
 43 Sn    0.00000   -0.00624    0.03172
 44 Sn    0.00000    0.00006   -0.13471
 45 O    -0.06692   -0.02732    0.05151
 46 O     0.06692   -0.02732    0.05151
 47 O     0.00000   -0.01195   -0.01682
 48 O     0.00000   -0.00171    1.34157
 49 Sn   -0.00000    0.00461   -2.17958
 50 Sn    0.00000   -0.01338    1.64633
 51 O    -2.41223    0.02553   -0.79392
 52 O     2.41223    0.02553   -0.79392
 53 O    -0.00000    0.01439   -0.16318
 54 O    -0.00000    0.01240    0.13486
 55 Sn    0.00000   -0.02198    0.99278
 56 Sn    0.00000   -0.10472    0.46612
 57 O    -0.96178   -0.03336   -0.08071
 58 O     0.96178   -0.03336   -0.08071
 59 O    -0.00000    0.01080   -0.58215
 60 O     0.00000   -0.00126   -0.00601
 61 Sn   -0.00000    0.01501    0.00215
 62 Sn    0.00000   -0.01404   -0.00171
 63 O    -0.00348   -0.00256    0.00280
 64 O     0.00348   -0.00256    0.00280
 65 O    -0.00000    0.00881    0.02320
 66 O    -0.00000    0.01351   -0.01215
 67 Sn    0.00000   -0.00445    0.04774
 68 Sn    0.00000   -0.03310    0.05619
 69 O     0.05180    0.04349   -0.07139
 70 O    -0.05180    0.04349   -0.07139
 71 O     0.00000   -0.00677   -0.03761
 72 N    -0.00000    0.12324    0.06932
 73 N     0.00000   -0.21217   -0.01896
 74 O     0.00000   -0.06375   -0.04735
 75 O     0.00000   -0.02516    0.01678

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.057514   25.409829    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.778136   26.295029    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.506320   27.232139    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.988436   24.445759    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:48:02  -3.93   +inf  -458.039853    3      1      
iter:   2  10:50:07  -4.57  -3.79  -458.029253    4      1      
iter:   3  10:52:13  -4.99  -3.46  -458.035295    3      1      
iter:   4  10:54:18  -5.43  -4.45  -458.035484    3      1      
iter:   5  10:56:24  -5.54  -4.56  -458.035315    2      1      
iter:   6  10:58:29  -5.91  -4.63  -458.035574    3      1      
iter:   7  11:00:35  -6.31  -4.72  -458.035419    2      1      
iter:   8  11:02:41  -6.49  -4.99  -458.035446    2      1      
iter:   9  11:04:46  -6.85  -5.10  -458.035354    2      1      
iter:  10  11:06:52  -7.29  -5.09  -458.035395    2      1      
iter:  11  11:08:58  -7.59  -5.23  -458.035410    2      1      

Converged after 11 iterations.

Dipole moment: (-61.808865, -42.599931, -0.750639) |e|*Ang

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

Kinetic:       +816.135724
Potential:     -771.332131
External:        +0.000000
XC:            -522.438594
Entropy (-ST):   -0.560885
Local:          +19.880033
--------------------------
Free energy:   -458.315852
Extrapolated:  -458.035410

Fermi level: -7.14232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25481    0.16776
  0   322     -7.25184    0.16652
  0   323     -7.13997    0.10980
  0   324     -6.99442    0.04124

  1   321     -7.26503    0.34370
  1   322     -7.25729    0.33753
  1   323     -7.13978    0.21940
  1   324     -6.65905    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34094
  1 Sn   -0.00000    0.00137   -2.22446
  2 Sn   -0.00000    0.01376    1.64798
  3 O    -2.39033   -0.00029   -0.77433
  4 O     2.39033   -0.00029   -0.77433
  5 O     0.00000   -0.01515   -0.16695
  6 O     0.00000   -0.01474    0.13523
  7 Sn    0.00000   -0.00253    0.95774
  8 Sn   -0.00000    0.13668    0.51167
  9 O    -0.91680    0.01605   -0.03803
 10 O     0.91680    0.01605   -0.03803
 11 O    -0.00000    0.01868   -0.56901
 12 O    -0.00000    0.00434    0.00971
 13 Sn    0.00000   -0.00131    0.00611
 14 Sn   -0.00000    0.00309    0.01927
 15 O     0.00290    0.00488   -0.00493
 16 O    -0.00290    0.00488   -0.00493
 17 O    -0.00000    0.00152    0.00652
 18 O     0.00000   -0.00478   -0.01563
 19 Sn   -0.00000    0.03170    0.08848
 20 Sn   -0.00000    0.05736   -0.18444
 21 O    -0.04221    0.05540    0.05588
 22 O     0.04221    0.05540    0.05588
 23 O    -0.00000    0.01396   -0.04202
 24 O    -0.00000    0.00003    1.29782
 25 Sn    0.00000   -0.00597   -2.17779
 26 Sn    0.00000   -0.00053    1.62314
 27 O    -2.41253   -0.02534   -0.79430
 28 O     2.41253   -0.02534   -0.79430
 29 O    -0.00000    0.00141   -0.23057
 30 O    -0.00000    0.00167    0.16186
 31 Sn   -0.00000    0.02284    0.98961
 32 Sn    0.00000   -0.02217    0.67285
 33 O    -0.95438    0.03098   -0.09335
 34 O     0.95438    0.03098   -0.09335
 35 O    -0.00000    0.00876   -0.56859
 36 O     0.00000   -0.00320   -0.01200
 37 Sn   -0.00000    0.00427   -0.00257
 38 Sn   -0.00000    0.02040   -0.00237
 39 O     0.00928   -0.00443    0.00120
 40 O    -0.00928   -0.00443    0.00120
 41 O     0.00000   -0.01221    0.02440
 42 O     0.00000   -0.01359   -0.00709
 43 Sn    0.00000   -0.00604    0.03091
 44 Sn   -0.00000    0.00035   -0.15858
 45 O    -0.06565   -0.02919    0.05076
 46 O     0.06565   -0.02919    0.05076
 47 O     0.00000   -0.01176   -0.01709
 48 O     0.00000   -0.00170    1.34182
 49 Sn   -0.00000    0.00462   -2.17942
 50 Sn    0.00000   -0.01338    1.64646
 51 O    -2.41234    0.02553   -0.79397
 52 O     2.41234    0.02553   -0.79397
 53 O    -0.00000    0.01439   -0.16332
 54 O    -0.00000    0.01240    0.13472
 55 Sn    0.00000   -0.02198    0.99289
 56 Sn    0.00000   -0.10472    0.46622
 57 O    -0.96179   -0.03337   -0.08073
 58 O     0.96179   -0.03337   -0.08073
 59 O    -0.00000    0.01080   -0.58220
 60 O     0.00000   -0.00127   -0.00614
 61 Sn   -0.00000    0.01515    0.00255
 62 Sn    0.00000   -0.01405   -0.00149
 63 O    -0.00353   -0.00258    0.00283
 64 O     0.00353   -0.00258    0.00283
 65 O    -0.00000    0.00889    0.02296
 66 O    -0.00000    0.01367   -0.01203
 67 Sn    0.00000   -0.00453    0.04730
 68 Sn    0.00000   -0.03365    0.05605
 69 O     0.05255    0.04460   -0.07171
 70 O    -0.05255    0.04460   -0.07171
 71 O     0.00000   -0.00681   -0.03747
 72 N    -0.00000    0.10952    0.03223
 73 N     0.00000   -0.18902    0.02259
 74 O     0.00000   -0.07605   -0.07437
 75 O     0.00000   -0.02481    0.04365

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.058173   25.413641    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.779755   26.297549    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.510581   27.232189    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.987271   24.445740    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:21:29  -3.94   +inf  -458.037351    3      1      
iter:   2  11:23:35  -4.72  -3.96  -458.031917    3      1      
iter:   3  11:25:40  -5.23  -3.76  -458.035462    3      1      
iter:   4  11:27:46  -5.23  -4.33  -458.035607    2      1      
iter:   5  11:29:51  -5.37  -4.38  -458.035028    3      1      
iter:   6  11:31:57  -6.27  -4.64  -458.035211    2      1      
iter:   7  11:34:02  -6.48  -4.86  -458.035171    2      1      
iter:   8  11:36:08  -6.49  -5.02  -458.035172    2      1      
iter:   9  11:38:13  -7.14  -5.08  -458.035186    2      1      
iter:  10  11:40:20  -7.18  -5.20  -458.035275    2      1      
iter:  11  11:42:24  -7.85  -5.17  -458.035126    2      1      

Converged after 11 iterations.

Dipole moment: (-61.808865, -42.599164, -0.750668) |e|*Ang

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

Kinetic:       +816.237001
Potential:     -771.416233
External:        +0.000000
XC:            -522.457073
Entropy (-ST):   -0.561058
Local:          +19.881709
--------------------------
Free energy:   -458.315655
Extrapolated:  -458.035126

Fermi level: -7.14268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25528    0.16780
  0   322     -7.25216    0.16651
  0   323     -7.14043    0.10986
  0   324     -6.99437    0.04110

  1   321     -7.26539    0.34369
  1   322     -7.25776    0.33763
  1   323     -7.14024    0.21951
  1   324     -6.65897    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34063
  1 Sn   -0.00000    0.00137   -2.22446
  2 Sn   -0.00000    0.01376    1.64794
  3 O    -2.39046   -0.00029   -0.77481
  4 O     2.39046   -0.00029   -0.77481
  5 O     0.00000   -0.01515   -0.16730
  6 O     0.00000   -0.01474    0.13509
  7 Sn    0.00000   -0.00253    0.95764
  8 Sn   -0.00000    0.13668    0.51154
  9 O    -0.91682    0.01605   -0.03809
 10 O     0.91682    0.01605   -0.03809
 11 O    -0.00000    0.01869   -0.56898
 12 O    -0.00000    0.00435    0.00983
 13 Sn    0.00000   -0.00136    0.00594
 14 Sn   -0.00000    0.00305    0.01911
 15 O     0.00288    0.00491   -0.00484
 16 O    -0.00288    0.00491   -0.00484
 17 O    -0.00000    0.00153    0.00698
 18 O     0.00000   -0.00478   -0.01516
 19 Sn   -0.00000    0.03195    0.08849
 20 Sn   -0.00000    0.05676   -0.18780
 21 O    -0.04242    0.05580    0.05629
 22 O     0.04242    0.05580    0.05629
 23 O    -0.00000    0.01355   -0.04300
 24 O    -0.00000    0.00003    1.29751
 25 Sn    0.00000   -0.00597   -2.17779
 26 Sn    0.00000   -0.00053    1.62310
 27 O    -2.41265   -0.02533   -0.79479
 28 O     2.41265   -0.02533   -0.79479
 29 O    -0.00000    0.00141   -0.23093
 30 O    -0.00000    0.00167    0.16172
 31 Sn   -0.00000    0.02284    0.98948
 32 Sn    0.00000   -0.02217    0.67274
 33 O    -0.95440    0.03098   -0.09342
 34 O     0.95440    0.03098   -0.09342
 35 O    -0.00000    0.00876   -0.56857
 36 O     0.00000   -0.00320   -0.01184
 37 Sn   -0.00000    0.00429   -0.00281
 38 Sn   -0.00000    0.02041   -0.00250
 39 O     0.00926   -0.00444    0.00129
 40 O    -0.00926   -0.00444    0.00129
 41 O     0.00000   -0.01232    0.02461
 42 O     0.00000   -0.01371   -0.00675
 43 Sn    0.00000   -0.00599    0.02991
 44 Sn   -0.00000    0.00251   -0.15819
 45 O    -0.06581   -0.02964    0.05047
 46 O     0.06581   -0.02964    0.05047
 47 O     0.00000   -0.01156   -0.01805
 48 O     0.00000   -0.00171    1.34152
 49 Sn   -0.00000    0.00462   -2.17942
 50 Sn    0.00000   -0.01338    1.64643
 51 O    -2.41246    0.02553   -0.79446
 52 O     2.41246    0.02553   -0.79446
 53 O    -0.00000    0.01439   -0.16367
 54 O    -0.00000    0.01240    0.13458
 55 Sn    0.00000   -0.02198    0.99276
 56 Sn    0.00000   -0.10471    0.46611
 57 O    -0.96181   -0.03337   -0.08080
 58 O     0.96181   -0.03337   -0.08080
 59 O    -0.00000    0.01080   -0.58217
 60 O     0.00000   -0.00127   -0.00603
 61 Sn   -0.00000    0.01518    0.00235
 62 Sn    0.00000   -0.01401   -0.00158
 63 O    -0.00354   -0.00261    0.00289
 64 O     0.00354   -0.00261    0.00289
 65 O    -0.00000    0.00898    0.02315
 66 O    -0.00000    0.01380   -0.01169
 67 Sn    0.00000   -0.00483    0.04710
 68 Sn    0.00000   -0.03413    0.05600
 69 O     0.05170    0.04390   -0.07099
 70 O    -0.05170    0.04390   -0.07099
 71 O     0.00000   -0.00668   -0.03766
 72 N    -0.00000    0.06671    0.01385
 73 N     0.00000   -0.15947    0.06511
 74 O     0.00000   -0.01914   -0.02803
 75 O     0.00000   -0.02290    0.04380

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.060229   25.424523    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.786737   26.303501    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.526434   27.230544    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.984109   24.445440    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:54:23  -2.91   +inf  -458.049885    4      1      
iter:   2  11:56:28  -3.67  -3.36  -458.032283    4      1      
iter:   3  11:58:32  -4.15  -3.07  -458.037622    4      1      
iter:   4  12:00:37  -4.11  -3.90  -458.033931    3      1      
iter:   5  12:02:43  -4.45  -3.77  -458.035232    3      1      
iter:   6  12:04:49  -5.03  -4.32  -458.035329    2      1      
iter:   7  12:06:54  -5.65  -4.40  -458.035167    2      1      
iter:   8  12:08:58  -5.56  -4.53  -458.035301    2      1      
iter:   9  12:11:04  -6.16  -4.60  -458.034952    2      1      
iter:  10  12:13:09  -6.38  -4.64  -458.035346    2      1      
iter:  11  12:15:15  -6.66  -4.85  -458.035056    3      1      
iter:  12  12:17:22  -6.84  -4.85  -458.035383    2      1      
iter:  13  12:19:28  -6.84  -4.92  -458.035261    1      1      
iter:  14  12:21:34  -7.06  -5.24  -458.035226    2      1      
iter:  15  12:23:39  -8.05  -5.42  -458.035206    2      1      

Converged after 15 iterations.

Dipole moment: (-61.808891, -42.596543, -0.752987) |e|*Ang

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

Kinetic:       +816.404631
Potential:     -771.550032
External:        +0.000000
XC:            -522.489804
Entropy (-ST):   -0.560966
Local:          +19.880482
--------------------------
Free energy:   -458.315689
Extrapolated:  -458.035206

Fermi level: -7.14433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25672    0.16771
  0   322     -7.25390    0.16655
  0   323     -7.14197    0.10980
  0   324     -6.99637    0.04122

  1   321     -7.26709    0.34373
  1   322     -7.25921    0.33746
  1   323     -7.14178    0.21938
  1   324     -6.66098    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34088
  1 Sn   -0.00000    0.00137   -2.22455
  2 Sn   -0.00000    0.01376    1.64801
  3 O    -2.39025   -0.00029   -0.77441
  4 O     2.39025   -0.00029   -0.77441
  5 O     0.00000   -0.01515   -0.16704
  6 O     0.00000   -0.01474    0.13526
  7 Sn    0.00000   -0.00254    0.95764
  8 Sn   -0.00000    0.13668    0.51157
  9 O    -0.91680    0.01606   -0.03802
 10 O     0.91680    0.01606   -0.03802
 11 O    -0.00000    0.01869   -0.56891
 12 O    -0.00000    0.00436    0.00988
 13 Sn    0.00000   -0.00153    0.00594
 14 Sn   -0.00000    0.00301    0.01887
 15 O     0.00295    0.00497   -0.00485
 16 O    -0.00295    0.00497   -0.00485
 17 O    -0.00000    0.00159    0.00718
 18 O     0.00000   -0.00472   -0.01575
 19 Sn   -0.00000    0.03176    0.08966
 20 Sn   -0.00000    0.05658   -0.18942
 21 O    -0.04254    0.05620    0.05667
 22 O     0.04254    0.05620    0.05667
 23 O    -0.00000    0.01372   -0.04288
 24 O    -0.00000    0.00003    1.29776
 25 Sn    0.00000   -0.00597   -2.17788
 26 Sn    0.00000   -0.00053    1.62317
 27 O    -2.41245   -0.02533   -0.79439
 28 O     2.41245   -0.02533   -0.79439
 29 O    -0.00000    0.00141   -0.23066
 30 O    -0.00000    0.00167    0.16189
 31 Sn   -0.00000    0.02285    0.98950
 32 Sn    0.00000   -0.02216    0.67275
 33 O    -0.95439    0.03097   -0.09334
 34 O     0.95439    0.03097   -0.09334
 35 O    -0.00000    0.00874   -0.56851
 36 O     0.00000   -0.00322   -0.01188
 37 Sn   -0.00000    0.00432   -0.00281
 38 Sn   -0.00000    0.02046   -0.00255
 39 O     0.00933   -0.00446    0.00130
 40 O    -0.00933   -0.00446    0.00130
 41 O     0.00000   -0.01264    0.02463
 42 O     0.00000   -0.01401   -0.00699
 43 Sn    0.00000   -0.00572    0.03195
 44 Sn   -0.00000    0.00521   -0.16283
 45 O    -0.06562   -0.03151    0.05077
 46 O     0.06562   -0.03151    0.05077
 47 O     0.00000   -0.01170   -0.01785
 48 O     0.00000   -0.00171    1.34177
 49 Sn   -0.00000    0.00462   -2.17951
 50 Sn    0.00000   -0.01338    1.64649
 51 O    -2.41226    0.02553   -0.79405
 52 O     2.41226    0.02553   -0.79405
 53 O    -0.00000    0.01439   -0.16341
 54 O    -0.00000    0.01241    0.13475
 55 Sn    0.00000   -0.02198    0.99278
 56 Sn    0.00000   -0.10472    0.46616
 57 O    -0.96180   -0.03337   -0.08073
 58 O     0.96180   -0.03337   -0.08073
 59 O    -0.00000    0.01081   -0.58211
 60 O     0.00000   -0.00126   -0.00608
 61 Sn   -0.00000    0.01532    0.00252
 62 Sn    0.00000   -0.01403   -0.00148
 63 O    -0.00349   -0.00264    0.00284
 64 O     0.00349   -0.00264    0.00284
 65 O    -0.00000    0.00920    0.02295
 66 O    -0.00000    0.01406   -0.01201
 67 Sn    0.00000   -0.00499    0.04742
 68 Sn    0.00000   -0.03525    0.05692
 69 O     0.05098    0.04343   -0.06988
 70 O    -0.05098    0.04343   -0.06988
 71 O     0.00000   -0.00672   -0.03790
 72 N     0.00000   -0.00880   -0.03674
 73 N     0.00000   -0.05985    0.12016
 74 O     0.00000   -0.05213    0.01340
 75 O     0.00000   -0.02526    0.05201

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.075908   25.435971    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.798534   26.316108    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.538622   27.239687    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.983189   24.447916    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:35:08  -2.67   +inf  -458.052597    4      1      
iter:   2  12:37:15  -3.54  -3.26  -458.033877    4      1      
iter:   3  12:39:20  -4.13  -3.07  -458.039580    4      1      
iter:   4  12:41:27  -4.21  -3.61  -458.035302    3      1      
iter:   5  12:43:33  -4.13  -3.72  -458.031540    3      1      
iter:   6  12:45:39  -4.72  -3.78  -458.032732    3      1      
iter:   7  12:47:45  -5.06  -4.13  -458.032788    3      1      
iter:   8  12:49:51  -5.12  -4.29  -458.032481    3      1      
iter:   9  12:51:55  -5.34  -4.36  -458.032921    3      1      
iter:  10  12:54:01  -5.98  -4.47  -458.032579    2      1      
iter:  11  12:56:07  -6.09  -4.47  -458.033149    3      1      
iter:  12  12:58:13  -6.39  -4.49  -458.033035    2      1      
iter:  13  13:00:19  -6.19  -4.67  -458.032754    2      1      
iter:  14  13:02:25  -7.09  -4.90  -458.032939    2      1      
iter:  15  13:04:30  -7.18  -4.89  -458.032767    3      1      
iter:  16  13:06:36  -7.25  -5.08  -458.032785    2      1      
iter:  17  13:08:43  -7.68  -5.14  -458.032775    2      1      

Converged after 17 iterations.

Dipole moment: (-61.809085, -42.595950, -0.750788) |e|*Ang

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

Kinetic:       +816.769934
Potential:     -771.831027
External:        +0.000000
XC:            -522.575084
Entropy (-ST):   -0.560825
Local:          +19.883814
--------------------------
Free energy:   -458.313188
Extrapolated:  -458.032775

Fermi level: -7.14247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25415    0.16742
  0   322     -7.25236    0.16668
  0   323     -7.14032    0.10992
  0   324     -6.99468    0.04128

  1   321     -7.26551    0.34396
  1   322     -7.25662    0.33687
  1   323     -7.14012    0.21961
  1   324     -6.65927    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34051
  1 Sn   -0.00000    0.00137   -2.22490
  2 Sn   -0.00000    0.01376    1.64713
  3 O    -2.39027   -0.00029   -0.77456
  4 O     2.39027   -0.00029   -0.77456
  5 O     0.00000   -0.01515   -0.16692
  6 O     0.00000   -0.01474    0.13535
  7 Sn    0.00000   -0.00254    0.95752
  8 Sn   -0.00000    0.13668    0.51143
  9 O    -0.91684    0.01606   -0.03800
 10 O     0.91684    0.01606   -0.03800
 11 O    -0.00000    0.01869   -0.56885
 12 O    -0.00000    0.00436    0.01011
 13 Sn    0.00000   -0.00157    0.00531
 14 Sn   -0.00000    0.00302    0.01868
 15 O     0.00312    0.00498   -0.00479
 16 O    -0.00312    0.00498   -0.00479
 17 O    -0.00000    0.00153    0.00833
 18 O     0.00000   -0.00464   -0.01567
 19 Sn   -0.00000    0.03206    0.09203
 20 Sn   -0.00000    0.05685   -0.19825
 21 O    -0.04375    0.05733    0.05903
 22 O     0.04375    0.05733    0.05903
 23 O    -0.00000    0.01376   -0.04208
 24 O    -0.00000    0.00003    1.29739
 25 Sn    0.00000   -0.00597   -2.17823
 26 Sn    0.00000   -0.00053    1.62229
 27 O    -2.41246   -0.02533   -0.79454
 28 O     2.41246   -0.02533   -0.79454
 29 O    -0.00000    0.00141   -0.23054
 30 O    -0.00000    0.00167    0.16198
 31 Sn   -0.00000    0.02284    0.98938
 32 Sn    0.00000   -0.02216    0.67264
 33 O    -0.95442    0.03097   -0.09333
 34 O     0.95442    0.03097   -0.09333
 35 O    -0.00000    0.00874   -0.56844
 36 O     0.00000   -0.00321   -0.01173
 37 Sn   -0.00000    0.00458   -0.00349
 38 Sn   -0.00000    0.02048   -0.00271
 39 O     0.00947   -0.00448    0.00135
 40 O    -0.00947   -0.00448    0.00135
 41 O     0.00000   -0.01274    0.02476
 42 O     0.00000   -0.01416   -0.00705
 43 Sn    0.00000   -0.00622    0.03505
 44 Sn   -0.00000    0.00639   -0.12669
 45 O    -0.06791   -0.03089    0.05299
 46 O     0.06791   -0.03089    0.05299
 47 O     0.00000   -0.01203   -0.01652
 48 O     0.00000   -0.00171    1.34140
 49 Sn   -0.00000    0.00461   -2.17986
 50 Sn    0.00000   -0.01338    1.64561
 51 O    -2.41227    0.02553   -0.79420
 52 O     2.41227    0.02553   -0.79420
 53 O    -0.00000    0.01440   -0.16328
 54 O    -0.00000    0.01241    0.13484
 55 Sn    0.00000   -0.02197    0.99266
 56 Sn    0.00000   -0.10473    0.46603
 57 O    -0.96182   -0.03337   -0.08072
 58 O     0.96182   -0.03337   -0.08072
 59 O    -0.00000    0.01081   -0.58205
 60 O     0.00000   -0.00127   -0.00587
 61 Sn   -0.00000    0.01509    0.00200
 62 Sn    0.00000   -0.01405   -0.00160
 63 O    -0.00336   -0.00262    0.00291
 64 O     0.00336   -0.00262    0.00291
 65 O    -0.00000    0.00940    0.02369
 66 O    -0.00000    0.01414   -0.01192
 67 Sn    0.00000   -0.00469    0.04901
 68 Sn    0.00000   -0.03568    0.05699
 69 O     0.04879    0.04104   -0.06770
 70 O    -0.04879    0.04104   -0.06770
 71 O     0.00000   -0.00666   -0.03695
 72 N     0.00000   -0.17010   -0.15970
 73 N     0.00000   -0.07372   -0.02037
 74 O    -0.00000    0.01469    0.17018
 75 O     0.00000   -0.03331    0.01744

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.082003   25.434393    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.799217   26.318059    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.534284   27.245285    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.983634   24.449186    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:15:29  -3.62   +inf  -458.034694    3      1      
iter:   2  13:17:34  -4.36  -3.96  -458.029492    3      1      
iter:   3  13:19:39  -4.82  -3.76  -458.032942    3      1      
iter:   4  13:21:45  -5.03  -4.30  -458.032918    3      1      
iter:   5  13:23:51  -5.14  -4.45  -458.032443    2      1      
iter:   6  13:25:57  -5.62  -4.42  -458.032784    3      1      
iter:   7  13:28:03  -6.09  -4.70  -458.032736    3      1      
iter:   8  13:30:09  -6.18  -4.79  -458.032739    3      1      
iter:   9  13:32:16  -6.39  -4.86  -458.032832    3      1      
iter:  10  13:34:22  -6.89  -4.99  -458.032748    2      1      
iter:  11  13:36:29  -7.31  -5.02  -458.032754    2      1      
iter:  12  13:38:35  -7.67  -5.08  -458.032896    2      1      

Converged after 12 iterations.

Dipole moment: (-61.809125, -42.597691, -0.749273) |e|*Ang

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

Kinetic:       +816.840502
Potential:     -771.884934
External:        +0.000000
XC:            -522.592239
Entropy (-ST):   -0.560448
Local:          +19.883998
--------------------------
Free energy:   -458.313120
Extrapolated:  -458.032896

Fermi level: -7.14072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25194    0.16723
  0   322     -7.25084    0.16677
  0   323     -7.13846    0.10986
  0   324     -6.99317    0.04136

  1   321     -7.26400    0.34414
  1   322     -7.25439    0.33648
  1   323     -7.13827    0.21950
  1   324     -6.65772    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34164
  1 Sn   -0.00000    0.00136   -2.22439
  2 Sn   -0.00000    0.01376    1.64831
  3 O    -2.39038   -0.00029   -0.77456
  4 O     2.39038   -0.00029   -0.77456
  5 O     0.00000   -0.01515   -0.16731
  6 O     0.00000   -0.01474    0.13517
  7 Sn    0.00000   -0.00254    0.95761
  8 Sn   -0.00000    0.13668    0.51121
  9 O    -0.91689    0.01606   -0.03796
 10 O     0.91689    0.01606   -0.03796
 11 O    -0.00000    0.01869   -0.56884
 12 O    -0.00000    0.00434    0.01025
 13 Sn    0.00000   -0.00152    0.00515
 14 Sn   -0.00000    0.00303    0.01876
 15 O     0.00313    0.00498   -0.00463
 16 O    -0.00313    0.00498   -0.00463
 17 O    -0.00000    0.00149    0.00897
 18 O     0.00000   -0.00469   -0.01506
 19 Sn   -0.00000    0.03189    0.08982
 20 Sn   -0.00000    0.05712   -0.20396
 21 O    -0.04396    0.05713    0.05855
 22 O     0.04396    0.05713    0.05855
 23 O    -0.00000    0.01278   -0.04504
 24 O    -0.00000    0.00003    1.29852
 25 Sn    0.00000   -0.00596   -2.17772
 26 Sn    0.00000   -0.00053    1.62346
 27 O    -2.41257   -0.02534   -0.79453
 28 O     2.41257   -0.02534   -0.79453
 29 O    -0.00000    0.00141   -0.23093
 30 O    -0.00000    0.00167    0.16180
 31 Sn   -0.00000    0.02285    0.98945
 32 Sn    0.00000   -0.02216    0.67245
 33 O    -0.95447    0.03097   -0.09330
 34 O     0.95447    0.03097   -0.09330
 35 O    -0.00000    0.00875   -0.56844
 36 O     0.00000   -0.00321   -0.01162
 37 Sn   -0.00000    0.00465   -0.00347
 38 Sn   -0.00000    0.02047   -0.00257
 39 O     0.00947   -0.00452    0.00149
 40 O    -0.00947   -0.00452    0.00149
 41 O     0.00000   -0.01269    0.02519
 42 O     0.00000   -0.01416   -0.00648
 43 Sn    0.00000   -0.00546    0.03134
 44 Sn   -0.00000    0.00834   -0.11047
 45 O    -0.06868   -0.02850    0.05194
 46 O     0.06868   -0.02850    0.05194
 47 O     0.00000   -0.01111   -0.01865
 48 O     0.00000   -0.00170    1.34253
 49 Sn   -0.00000    0.00461   -2.17935
 50 Sn    0.00000   -0.01338    1.64679
 51 O    -2.41238    0.02553   -0.79420
 52 O     2.41238    0.02553   -0.79420
 53 O    -0.00000    0.01439   -0.16367
 54 O    -0.00000    0.01241    0.13466
 55 Sn    0.00000   -0.02198    0.99274
 56 Sn    0.00000   -0.10473    0.46580
 57 O    -0.96187   -0.03337   -0.08069
 58 O     0.96187   -0.03337   -0.08069
 59 O    -0.00000    0.01081   -0.58204
 60 O     0.00000   -0.00125   -0.00570
 61 Sn   -0.00000    0.01498    0.00196
 62 Sn    0.00000   -0.01406   -0.00154
 63 O    -0.00334   -0.00259    0.00305
 64 O     0.00334   -0.00259    0.00305
 65 O    -0.00000    0.00939    0.02425
 66 O    -0.00000    0.01418   -0.01140
 67 Sn    0.00000   -0.00530    0.04817
 68 Sn    0.00000   -0.03612    0.05428
 69 O     0.04686    0.03900   -0.06627
 70 O    -0.04686    0.03900   -0.06627
 71 O     0.00000   -0.00669   -0.03876
 72 N     0.00000   -0.22966   -0.24623
 73 N     0.00000   -0.03442    0.01577
 74 O    -0.00000    0.05261    0.17281
 75 O     0.00000   -0.02977   -0.00240

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.088810   25.427630    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.799448   26.316916    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.527697   27.250703    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.984280   24.450854    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:38  -3.40   +inf  -458.026761    4      1      
iter:   2  13:45:45  -3.82  -3.23  -458.110573    4      1      
iter:   3  13:47:50  -4.17  -2.91  -458.041217    4      1      
iter:   4  13:49:55  -4.61  -3.50  -458.035891    3      1      
iter:   5  13:51:59  -4.94  -3.87  -458.034266    3      1      
iter:   6  13:54:04  -5.24  -4.22  -458.033579    3      1      
iter:   7  13:56:10  -5.59  -4.42  -458.033437    3      1      
iter:   8  13:58:16  -6.00  -4.52  -458.033563    2      1      
iter:   9  14:00:21  -6.15  -4.61  -458.033510    3      1      
iter:  10  14:02:27  -6.60  -4.79  -458.033702    2      1      
iter:  11  14:04:33  -7.04  -4.84  -458.033503    2      1      
iter:  12  14:06:39  -7.09  -4.86  -458.033741    2      1      
iter:  13  14:08:46  -7.63  -5.04  -458.033665    2      1      

Converged after 13 iterations.

Dipole moment: (-61.809179, -42.599766, -0.748108) |e|*Ang

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

Kinetic:       +816.600004
Potential:     -771.686450
External:        +0.000000
XC:            -522.549587
Entropy (-ST):   -0.560457
Local:          +19.882596
--------------------------
Free energy:   -458.313894
Extrapolated:  -458.033665

Fermi level: -7.14030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25120    0.16710
  0   322     -7.25074    0.16690
  0   323     -7.13824    0.10996
  0   324     -6.99246    0.04126

  1   321     -7.26388    0.34437
  1   322     -7.25364    0.33621
  1   323     -7.13804    0.21971
  1   324     -6.65701    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00166    1.34129
  1 Sn   -0.00000    0.00136   -2.22500
  2 Sn   -0.00000    0.01376    1.64769
  3 O    -2.39015   -0.00029   -0.77477
  4 O     2.39015   -0.00029   -0.77477
  5 O     0.00000   -0.01516   -0.16735
  6 O     0.00000   -0.01474    0.13520
  7 Sn    0.00000   -0.00254    0.95735
  8 Sn   -0.00000    0.13668    0.51106
  9 O    -0.91690    0.01605   -0.03810
 10 O     0.91690    0.01605   -0.03810
 11 O    -0.00000    0.01869   -0.56881
 12 O    -0.00000    0.00434    0.01030
 13 Sn    0.00000   -0.00146    0.00451
 14 Sn   -0.00000    0.00305    0.01834
 15 O     0.00318    0.00494   -0.00479
 16 O    -0.00318    0.00494   -0.00479
 17 O    -0.00000    0.00141    0.00887
 18 O     0.00000   -0.00473   -0.01565
 19 Sn   -0.00000    0.03193    0.09092
 20 Sn   -0.00000    0.05818   -0.19897
 21 O    -0.04443    0.05718    0.05879
 22 O     0.04443    0.05718    0.05879
 23 O    -0.00000    0.01278   -0.04304
 24 O    -0.00000    0.00003    1.29817
 25 Sn    0.00000   -0.00596   -2.17834
 26 Sn    0.00000   -0.00053    1.62285
 27 O    -2.41235   -0.02534   -0.79475
 28 O     2.41235   -0.02534   -0.79475
 29 O    -0.00000    0.00141   -0.23099
 30 O    -0.00000    0.00167    0.16184
 31 Sn   -0.00000    0.02285    0.98917
 32 Sn    0.00000   -0.02217    0.67233
 33 O    -0.95447    0.03098   -0.09344
 34 O     0.95447    0.03098   -0.09344
 35 O    -0.00000    0.00876   -0.56842
 36 O     0.00000   -0.00320   -0.01153
 37 Sn   -0.00000    0.00475   -0.00402
 38 Sn   -0.00000    0.02040   -0.00311
 39 O     0.00951   -0.00450    0.00133
 40 O    -0.00951   -0.00450    0.00133
 41 O     0.00000   -0.01253    0.02496
 42 O     0.00000   -0.01388   -0.00737
 43 Sn    0.00000   -0.00562    0.03305
 44 Sn   -0.00000    0.00689   -0.08863
 45 O    -0.06954   -0.02657    0.05141
 46 O     0.06954   -0.02657    0.05141
 47 O     0.00000   -0.01135   -0.01796
 48 O     0.00000   -0.00174    1.34218
 49 Sn   -0.00000    0.00461   -2.17997
 50 Sn    0.00000   -0.01338    1.64618
 51 O    -2.41216    0.02553   -0.79441
 52 O     2.41216    0.02553   -0.79441
 53 O    -0.00000    0.01440   -0.16371
 54 O    -0.00000    0.01240    0.13469
 55 Sn    0.00000   -0.02198    0.99244
 56 Sn    0.00000   -0.10472    0.46565
 57 O    -0.96188   -0.03337   -0.08082
 58 O     0.96188   -0.03337   -0.08082
 59 O    -0.00000    0.01080   -0.58201
 60 O     0.00000   -0.00127   -0.00556
 61 Sn   -0.00000    0.01481    0.00106
 62 Sn    0.00000   -0.01400   -0.00212
 63 O    -0.00331   -0.00257    0.00289
 64 O     0.00331   -0.00257    0.00289
 65 O    -0.00000    0.00938    0.02447
 66 O    -0.00000    0.01399   -0.01195
 67 Sn    0.00000   -0.00515    0.04836
 68 Sn    0.00000   -0.03520    0.05479
 69 O     0.04594    0.03776   -0.06686
 70 O    -0.04594    0.03776   -0.06686
 71 O     0.00000   -0.00652   -0.03809
 72 N     0.00000   -0.19448   -0.21541
 73 N     0.00000   -0.03467    0.04810
 74 O    -0.00000    0.03907    0.09137
 75 O     0.00000   -0.03300   -0.02246

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.091276   25.419296    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.796712   26.313560    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.520222   27.252200    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.985270   24.452070    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:18:22  -3.41   +inf  -458.029024    3      1      
iter:   2  14:20:28  -4.04  -3.43  -458.069668    4      1      
iter:   3  14:22:34  -4.43  -3.13  -458.037300    4      1      
iter:   4  14:24:40  -4.87  -3.78  -458.035259    3      1      
iter:   5  14:26:46  -4.78  -4.11  -458.033785    3      1      
iter:   6  14:28:53  -5.42  -4.12  -458.034680    3      1      
iter:   7  14:31:00  -5.67  -4.48  -458.034409    3      1      
iter:   8  14:33:05  -5.98  -4.62  -458.034842    2      1      
iter:   9  14:35:10  -6.19  -4.61  -458.034567    3      1      
iter:  10  14:37:16  -6.73  -4.79  -458.034580    2      1      
iter:  11  14:39:22  -6.92  -4.88  -458.034528    2      1      
iter:  12  14:41:28  -7.14  -5.04  -458.034351    2      1      
iter:  13  14:43:34  -7.68  -4.99  -458.034577    2      1      

Converged after 13 iterations.

Dipole moment: (-61.809210, -42.602108, -0.747264) |e|*Ang

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

Kinetic:       +816.340993
Potential:     -771.478603
External:        +0.000000
XC:            -522.499624
Entropy (-ST):   -0.560297
Local:          +19.882805
--------------------------
Free energy:   -458.314725
Extrapolated:  -458.034577

Fermi level: -7.13912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24981    0.16701
  0   322     -7.24961    0.16693
  0   323     -7.13700    0.10993
  0   324     -6.99192    0.04148

  1   321     -7.26271    0.34438
  1   322     -7.25224    0.33602
  1   323     -7.13680    0.21965
  1   324     -6.65654    0.00354



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34123
  1 Sn   -0.00000    0.00137   -2.22502
  2 Sn   -0.00000    0.01376    1.64800
  3 O    -2.38976   -0.00029   -0.77355
  4 O     2.38976   -0.00029   -0.77355
  5 O     0.00000   -0.01516   -0.16631
  6 O     0.00000   -0.01474    0.13577
  7 Sn    0.00000   -0.00254    0.95761
  8 Sn   -0.00000    0.13669    0.51138
  9 O    -0.91681    0.01605   -0.03775
 10 O     0.91681    0.01605   -0.03775
 11 O    -0.00000    0.01867   -0.56872
 12 O    -0.00000    0.00433    0.01021
 13 Sn    0.00000   -0.00137    0.00490
 14 Sn   -0.00000    0.00309    0.01870
 15 O     0.00326    0.00491   -0.00475
 16 O    -0.00326    0.00491   -0.00475
 17 O    -0.00000    0.00139    0.00845
 18 O     0.00000   -0.00472   -0.01595
 19 Sn   -0.00000    0.03162    0.09079
 20 Sn   -0.00000    0.05907   -0.19698
 21 O    -0.04428    0.05673    0.05894
 22 O     0.04428    0.05673    0.05894
 23 O    -0.00000    0.01291   -0.04223
 24 O    -0.00000    0.00003    1.29812
 25 Sn    0.00000   -0.00596   -2.17836
 26 Sn    0.00000   -0.00053    1.62316
 27 O    -2.41196   -0.02533   -0.79352
 28 O     2.41196   -0.02533   -0.79352
 29 O    -0.00000    0.00141   -0.22994
 30 O    -0.00000    0.00167    0.16241
 31 Sn   -0.00000    0.02285    0.98946
 32 Sn    0.00000   -0.02217    0.67263
 33 O    -0.95437    0.03097   -0.09309
 34 O     0.95437    0.03097   -0.09309
 35 O    -0.00000    0.00876   -0.56831
 36 O     0.00000   -0.00319   -0.01173
 37 Sn   -0.00000    0.00473   -0.00348
 38 Sn   -0.00000    0.02038   -0.00275
 39 O     0.00957   -0.00450    0.00136
 40 O    -0.00957   -0.00450    0.00136
 41 O     0.00000   -0.01237    0.02461
 42 O     0.00000   -0.01371   -0.00743
 43 Sn    0.00000   -0.00535    0.03332
 44 Sn   -0.00000    0.00648   -0.07396
 45 O    -0.06998   -0.02414    0.05186
 46 O     0.06998   -0.02414    0.05186
 47 O     0.00000   -0.01131   -0.01728
 48 O     0.00000   -0.00171    1.34212
 49 Sn   -0.00000    0.00461   -2.17999
 50 Sn    0.00000   -0.01338    1.64649
 51 O    -2.41177    0.02553   -0.79319
 52 O     2.41177    0.02553   -0.79319
 53 O    -0.00000    0.01440   -0.16267
 54 O    -0.00000    0.01241    0.13527
 55 Sn    0.00000   -0.02198    0.99272
 56 Sn    0.00000   -0.10472    0.46595
 57 O    -0.96179   -0.03335   -0.08047
 58 O     0.96179   -0.03335   -0.08047
 59 O    -0.00000    0.01081   -0.58190
 60 O     0.00000   -0.00126   -0.00563
 61 Sn   -0.00000    0.01474    0.00155
 62 Sn    0.00000   -0.01403   -0.00183
 63 O    -0.00325   -0.00253    0.00297
 64 O     0.00325   -0.00253    0.00297
 65 O    -0.00000    0.00928    0.02445
 66 O    -0.00000    0.01383   -0.01210
 67 Sn    0.00000   -0.00514    0.04886
 68 Sn    0.00000   -0.03470    0.05415
 69 O     0.04540    0.03666   -0.06598
 70 O    -0.04540    0.03666   -0.06598
 71 O     0.00000   -0.00663   -0.03768
 72 N     0.00000   -0.12997   -0.11709
 73 N     0.00000   -0.03190    0.02854
 74 O    -0.00000    0.01032    0.04737
 75 O     0.00000   -0.03151   -0.03617

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.091496   25.411737    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.793667   26.309836    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.516108   27.251097    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.984919   24.452089    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:52:46  -3.62   +inf  -458.029823    3      1      
iter:   2  14:54:52  -4.06  -3.25  -458.093733    4      1      
iter:   3  14:56:58  -4.50  -2.99  -458.042505    4      1      
iter:   4  14:59:04  -4.85  -3.49  -458.037566    3      1      
iter:   5  15:01:10  -4.81  -3.83  -458.033556    3      1      
iter:   6  15:03:16  -5.26  -3.88  -458.034678    3      1      
iter:   7  15:05:22  -5.71  -4.29  -458.034567    3      1      
iter:   8  15:07:28  -5.99  -4.41  -458.034916    3      1      
iter:   9  15:09:34  -6.18  -4.70  -458.035035    3      1      
iter:  10  15:11:39  -6.64  -4.77  -458.035025    3      1      
iter:  11  15:13:44  -6.77  -4.92  -458.034947    3      1      
iter:  12  15:15:50  -7.36  -5.00  -458.035034    2      1      
iter:  13  15:17:56  -7.51  -5.05  -458.034972    2      1      

Converged after 13 iterations.

Dipole moment: (-61.809190, -42.603422, -0.746570) |e|*Ang

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

Kinetic:       +816.051092
Potential:     -771.250811
External:        +0.000000
XC:            -522.437165
Entropy (-ST):   -0.560408
Local:          +19.882117
--------------------------
Free energy:   -458.315176
Extrapolated:  -458.034972

Fermi level: -7.13892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24966    0.16703
  0   322     -7.24927    0.16687
  0   323     -7.13695    0.11002
  0   324     -6.99124    0.04132

  1   321     -7.26247    0.34435
  1   322     -7.25209    0.33607
  1   323     -7.13676    0.21982
  1   324     -6.65582    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34147
  1 Sn   -0.00000    0.00137   -2.22495
  2 Sn   -0.00000    0.01376    1.64815
  3 O    -2.39002   -0.00029   -0.77416
  4 O     2.39002   -0.00029   -0.77416
  5 O     0.00000   -0.01515   -0.16697
  6 O     0.00000   -0.01474    0.13540
  7 Sn    0.00000   -0.00254    0.95771
  8 Sn   -0.00000    0.13670    0.51129
  9 O    -0.91689    0.01605   -0.03780
 10 O     0.91689    0.01605   -0.03780
 11 O    -0.00000    0.01867   -0.56882
 12 O    -0.00000    0.00433    0.01033
 13 Sn    0.00000   -0.00133    0.00471
 14 Sn   -0.00000    0.00313    0.01879
 15 O     0.00315    0.00491   -0.00465
 16 O    -0.00315    0.00491   -0.00465
 17 O    -0.00000    0.00139    0.00851
 18 O     0.00000   -0.00479   -0.01559
 19 Sn   -0.00000    0.03146    0.08981
 20 Sn   -0.00000    0.05966   -0.19543
 21 O    -0.04414    0.05649    0.05845
 22 O     0.04414    0.05649    0.05845
 23 O    -0.00000    0.01284   -0.04168
 24 O    -0.00000    0.00003    1.29835
 25 Sn    0.00000   -0.00596   -2.17829
 26 Sn    0.00000   -0.00053    1.62331
 27 O    -2.41222   -0.02534   -0.79414
 28 O     2.41222   -0.02534   -0.79414
 29 O    -0.00000    0.00141   -0.23059
 30 O    -0.00000    0.00167    0.16204
 31 Sn   -0.00000    0.02285    0.98957
 32 Sn    0.00000   -0.02217    0.67256
 33 O    -0.95446    0.03096   -0.09314
 34 O     0.95446    0.03096   -0.09314
 35 O    -0.00000    0.00876   -0.56840
 36 O     0.00000   -0.00320   -0.01161
 37 Sn   -0.00000    0.00475   -0.00356
 38 Sn   -0.00000    0.02039   -0.00259
 39 O     0.00947   -0.00450    0.00149
 40 O    -0.00947   -0.00450    0.00149
 41 O     0.00000   -0.01227    0.02492
 42 O     0.00000   -0.01355   -0.00693
 43 Sn    0.00000   -0.00519    0.03243
 44 Sn   -0.00000    0.00580   -0.07668
 45 O    -0.06911   -0.02402    0.05057
 46 O     0.06911   -0.02402    0.05057
 47 O     0.00000   -0.01118   -0.01735
 48 O     0.00000   -0.00170    1.34236
 49 Sn   -0.00000    0.00461   -2.17992
 50 Sn    0.00000   -0.01338    1.64664
 51 O    -2.41203    0.02554   -0.79381
 52 O     2.41203    0.02554   -0.79381
 53 O    -0.00000    0.01439   -0.16333
 54 O    -0.00000    0.01241    0.13489
 55 Sn    0.00000   -0.02198    0.99284
 56 Sn    0.00000   -0.10473    0.46585
 57 O    -0.96187   -0.03335   -0.08052
 58 O     0.96187   -0.03335   -0.08052
 59 O    -0.00000    0.01081   -0.58201
 60 O     0.00000   -0.00125   -0.00550
 61 Sn   -0.00000    0.01467    0.00144
 62 Sn    0.00000   -0.01407   -0.00173
 63 O    -0.00333   -0.00254    0.00310
 64 O     0.00333   -0.00254    0.00310
 65 O    -0.00000    0.00921    0.02480
 66 O    -0.00000    0.01379   -0.01167
 67 Sn    0.00000   -0.00518    0.04780
 68 Sn    0.00000   -0.03436    0.05266
 69 O     0.04557    0.03664   -0.06636
 70 O    -0.04557    0.03664   -0.06636
 71 O     0.00000   -0.00666   -0.03762
 72 N     0.00000   -0.04818    0.03819
 73 N     0.00000   -0.01314    0.02178
 74 O     0.00000   -0.05432   -0.03122
 75 O     0.00000   -0.03363   -0.03798

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.094960   25.405214    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.792512   26.307375    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.512639   27.251355    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.984346   24.452636    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:05  -3.79   +inf  -458.030791    3      1      
iter:   2  15:31:10  -4.42  -3.65  -458.052321    4      1      
iter:   3  15:33:14  -4.80  -3.35  -458.036206    4      1      
iter:   4  15:35:18  -5.23  -3.98  -458.035163    3      1      
iter:   5  15:37:24  -5.25  -4.31  -458.034308    3      1      
iter:   6  15:39:30  -5.74  -4.40  -458.034818    3      1      
iter:   7  15:41:36  -5.97  -4.63  -458.034584    3      1      
iter:   8  15:43:41  -6.28  -4.85  -458.034776    3      1      
iter:   9  15:45:47  -6.64  -4.90  -458.034687    2      1      
iter:  10  15:47:53  -7.09  -5.02  -458.034727    2      1      
iter:  11  15:49:58  -7.23  -5.10  -458.034690    2      1      
iter:  12  15:52:04  -7.43  -5.26  -458.034607    2      1      

Converged after 12 iterations.

Dipole moment: (-61.809206, -42.604850, -0.745069) |e|*Ang

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

Kinetic:       +815.897910
Potential:     -771.129969
External:        +0.000000
XC:            -522.405133
Entropy (-ST):   -0.560520
Local:          +19.882846
--------------------------
Free energy:   -458.314867
Extrapolated:  -458.034607

Fermi level: -7.13795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24858    0.16698
  0   322     -7.24842    0.16692
  0   323     -7.13615    0.11011
  0   324     -6.99007    0.04124

  1   321     -7.26162    0.34444
  1   322     -7.25102    0.33598
  1   323     -7.13595    0.22000
  1   324     -6.65465    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34059
  1 Sn   -0.00000    0.00137   -2.22498
  2 Sn   -0.00000    0.01376    1.64768
  3 O    -2.39013   -0.00029   -0.77431
  4 O     2.39013   -0.00029   -0.77431
  5 O     0.00000   -0.01516   -0.16672
  6 O     0.00000   -0.01474    0.13553
  7 Sn    0.00000   -0.00254    0.95748
  8 Sn   -0.00000    0.13670    0.51126
  9 O    -0.91684    0.01605   -0.03787
 10 O     0.91684    0.01605   -0.03787
 11 O    -0.00000    0.01867   -0.56876
 12 O    -0.00000    0.00432    0.01028
 13 Sn    0.00000   -0.00129    0.00471
 14 Sn   -0.00000    0.00315    0.01878
 15 O     0.00318    0.00491   -0.00471
 16 O    -0.00318    0.00491   -0.00471
 17 O    -0.00000    0.00132    0.00836
 18 O     0.00000   -0.00486   -0.01545
 19 Sn   -0.00000    0.03170    0.08945
 20 Sn   -0.00000    0.06028   -0.19570
 21 O    -0.04446    0.05659    0.05890
 22 O     0.04446    0.05659    0.05890
 23 O    -0.00000    0.01267   -0.04201
 24 O    -0.00000    0.00003    1.29747
 25 Sn    0.00000   -0.00596   -2.17832
 26 Sn    0.00000   -0.00053    1.62284
 27 O    -2.41232   -0.02533   -0.79429
 28 O     2.41232   -0.02533   -0.79429
 29 O    -0.00000    0.00141   -0.23036
 30 O    -0.00000    0.00167    0.16216
 31 Sn   -0.00000    0.02285    0.98933
 32 Sn    0.00000   -0.02218    0.67254
 33 O    -0.95440    0.03097   -0.09322
 34 O     0.95440    0.03097   -0.09322
 35 O    -0.00000    0.00876   -0.56835
 36 O     0.00000   -0.00321   -0.01164
 37 Sn   -0.00000    0.00477   -0.00350
 38 Sn   -0.00000    0.02036   -0.00263
 39 O     0.00948   -0.00452    0.00140
 40 O    -0.00948   -0.00452    0.00140
 41 O     0.00000   -0.01219    0.02468
 42 O     0.00000   -0.01342   -0.00708
 43 Sn    0.00000   -0.00535    0.03169
 44 Sn   -0.00000    0.00633   -0.06947
 45 O    -0.06897   -0.02346    0.04997
 46 O     0.06897   -0.02346    0.04997
 47 O     0.00000   -0.01119   -0.01772
 48 O     0.00000   -0.00172    1.34148
 49 Sn   -0.00000    0.00461   -2.17995
 50 Sn    0.00000   -0.01338    1.64616
 51 O    -2.41213    0.02553   -0.79396
 52 O     2.41213    0.02553   -0.79396
 53 O    -0.00000    0.01440   -0.16309
 54 O    -0.00000    0.01241    0.13502
 55 Sn    0.00000   -0.02198    0.99260
 56 Sn    0.00000   -0.10473    0.46581
 57 O    -0.96182   -0.03335   -0.08059
 58 O     0.96182   -0.03335   -0.08059
 59 O    -0.00000    0.01081   -0.58195
 60 O     0.00000   -0.00125   -0.00551
 61 Sn   -0.00000    0.01460    0.00138
 62 Sn    0.00000   -0.01407   -0.00175
 63 O    -0.00330   -0.00251    0.00301
 64 O     0.00330   -0.00251    0.00301
 65 O    -0.00000    0.00923    0.02482
 66 O    -0.00000    0.01376   -0.01166
 67 Sn    0.00000   -0.00525    0.04781
 68 Sn    0.00000   -0.03426    0.05240
 69 O     0.04469    0.03595   -0.06555
 70 O    -0.04469    0.03595   -0.06555
 71 O     0.00000   -0.00654   -0.03758
 72 N    -0.00000    0.00990    0.08987
 73 N    -0.00000    0.02042    0.04680
 74 O     0.00000   -0.10129   -0.06210
 75 O     0.00000   -0.03237   -0.04678

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.091932   25.398849    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.790284   26.301500    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.509962   27.245439    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.981568   24.452219    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:02:19  -3.49   +inf  -458.043522    2      1      
iter:   2  16:04:25  -4.25  -3.53  -458.028348    4      1      
iter:   3  16:06:28  -4.73  -3.25  -458.035915    4      1      
iter:   4  16:08:34  -4.57  -4.02  -458.032899    2      1      
iter:   5  16:10:40  -4.77  -3.86  -458.034286    3      1      
iter:   6  16:12:46  -5.71  -4.43  -458.034360    2      1      
iter:   7  16:14:52  -6.09  -4.63  -458.034350    2      1      
iter:   8  16:16:57  -6.05  -4.75  -458.034431    2      1      
iter:   9  16:19:02  -6.40  -4.88  -458.034431    2      1      
iter:  10  16:21:09  -6.74  -5.02  -458.034302    2      1      
iter:  11  16:23:15  -7.08  -5.13  -458.034504    2      1      
iter:  12  16:25:21  -7.41  -5.03  -458.034356    2      1      

Converged after 12 iterations.

Dipole moment: (-61.809129, -42.604682, -0.743232) |e|*Ang

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

Kinetic:       +815.837812
Potential:     -771.081498
External:        +0.000000
XC:            -522.394174
Entropy (-ST):   -0.560482
Local:          +19.883746
--------------------------
Free energy:   -458.314597
Extrapolated:  -458.034356

Fermi level: -7.13597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24656    0.16697
  0   322     -7.24609    0.16677
  0   323     -7.13416    0.11010
  0   324     -6.98840    0.04135

  1   321     -7.25932    0.34419
  1   322     -7.24901    0.33596
  1   323     -7.13396    0.21999
  1   324     -6.65300    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34099
  1 Sn   -0.00000    0.00137   -2.22464
  2 Sn   -0.00000    0.01376    1.64792
  3 O    -2.39019   -0.00029   -0.77438
  4 O     2.39019   -0.00029   -0.77438
  5 O     0.00000   -0.01515   -0.16703
  6 O     0.00000   -0.01475    0.13521
  7 Sn    0.00000   -0.00254    0.95781
  8 Sn   -0.00000    0.13670    0.51149
  9 O    -0.91686    0.01604   -0.03799
 10 O     0.91686    0.01604   -0.03799
 11 O    -0.00000    0.01867   -0.56899
 12 O    -0.00000    0.00433    0.00999
 13 Sn    0.00000   -0.00126    0.00533
 14 Sn   -0.00000    0.00315    0.01906
 15 O     0.00311    0.00492   -0.00471
 16 O    -0.00311    0.00492   -0.00471
 17 O    -0.00000    0.00133    0.00785
 18 O     0.00000   -0.00492   -0.01488
 19 Sn   -0.00000    0.03128    0.08835
 20 Sn   -0.00000    0.06101   -0.19386
 21 O    -0.04363    0.05573    0.05849
 22 O     0.04363    0.05573    0.05849
 23 O    -0.00000    0.01267   -0.04136
 24 O    -0.00000    0.00003    1.29786
 25 Sn    0.00000   -0.00597   -2.17797
 26 Sn    0.00000   -0.00053    1.62308
 27 O    -2.41239   -0.02533   -0.79436
 28 O     2.41239   -0.02533   -0.79436
 29 O    -0.00000    0.00142   -0.23066
 30 O    -0.00000    0.00167    0.16186
 31 Sn   -0.00000    0.02285    0.98968
 32 Sn    0.00000   -0.02219    0.67277
 33 O    -0.95442    0.03097   -0.09333
 34 O     0.95442    0.03097   -0.09333
 35 O    -0.00000    0.00877   -0.56859
 36 O     0.00000   -0.00320   -0.01195
 37 Sn   -0.00000    0.00468   -0.00287
 38 Sn   -0.00000    0.02034   -0.00220
 39 O     0.00941   -0.00450    0.00139
 40 O    -0.00941   -0.00450    0.00139
 41 O     0.00000   -0.01213    0.02447
 42 O     0.00000   -0.01329   -0.00648
 43 Sn    0.00000   -0.00521    0.03044
 44 Sn   -0.00000    0.00801   -0.07799
 45 O    -0.06655   -0.02399    0.04828
 46 O     0.06655   -0.02399    0.04828
 47 O     0.00000   -0.01077   -0.01685
 48 O     0.00000   -0.00171    1.34187
 49 Sn   -0.00000    0.00462   -2.17960
 50 Sn    0.00000   -0.01338    1.64641
 51 O    -2.41220    0.02553   -0.79402
 52 O     2.41220    0.02553   -0.79402
 53 O    -0.00000    0.01439   -0.16340
 54 O    -0.00000    0.01241    0.13472
 55 Sn    0.00000   -0.02198    0.99291
 56 Sn    0.00000   -0.10472    0.46604
 57 O    -0.96184   -0.03335   -0.08071
 58 O     0.96184   -0.03335   -0.08071
 59 O    -0.00000    0.01081   -0.58219
 60 O     0.00000   -0.00125   -0.00579
 61 Sn   -0.00000    0.01465    0.00196
 62 Sn    0.00000   -0.01404   -0.00125
 63 O    -0.00338   -0.00254    0.00300
 64 O     0.00338   -0.00254    0.00300
 65 O    -0.00000    0.00920    0.02465
 66 O    -0.00000    0.01376   -0.01115
 67 Sn    0.00000   -0.00516    0.04750
 68 Sn    0.00000   -0.03426    0.05179
 69 O     0.04404    0.03560   -0.06356
 70 O    -0.04404    0.03560   -0.06356
 71 O     0.00000   -0.00688   -0.03669
 72 N    -0.00000    0.07331    0.10560
 73 N     0.00000   -0.03337    0.01970
 74 O     0.00000   -0.09573   -0.04783
 75 O     0.00000   -0.02531   -0.03825

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.094867   25.398039    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.790509   26.303804    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.508193   27.248158    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.978592   24.451682    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:15  -4.08   +inf  -458.035877    3      1      
iter:   2  16:42:22  -4.80  -3.94  -458.033139    2      1      
iter:   3  16:44:28  -5.30  -3.96  -458.035306    3      1      
iter:   4  16:46:34  -5.73  -4.38  -458.034594    3      1      
iter:   5  16:48:40  -6.01  -4.61  -458.034673    2      1      
iter:   6  16:50:45  -6.09  -4.72  -458.034626    2      1      
iter:   7  16:52:52  -6.31  -4.86  -458.034618    2      1      
iter:   8  16:54:59  -6.64  -5.07  -458.034624    2      1      
iter:   9  16:57:05  -7.13  -5.18  -458.034622    2      1      
iter:  10  16:59:11  -7.57  -5.28  -458.034646    2      1      

Converged after 10 iterations.

Dipole moment: (-61.809085, -42.605128, -0.739657) |e|*Ang

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

Kinetic:       +815.835270
Potential:     -771.077774
External:        +0.000000
XC:            -522.395302
Entropy (-ST):   -0.560453
Local:          +19.883387
--------------------------
Free energy:   -458.314872
Extrapolated:  -458.034646

Fermi level: -7.13303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24329    0.16683
  0   322     -7.24323    0.16681
  0   323     -7.13130    0.11015
  0   324     -6.98550    0.04136

  1   321     -7.25644    0.34424
  1   322     -7.24575    0.33570
  1   323     -7.13111    0.22009
  1   324     -6.65008    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34091
  1 Sn   -0.00000    0.00137   -2.22466
  2 Sn   -0.00000    0.01376    1.64799
  3 O    -2.39022   -0.00029   -0.77443
  4 O     2.39022   -0.00029   -0.77443
  5 O     0.00000   -0.01515   -0.16701
  6 O     0.00000   -0.01474    0.13529
  7 Sn    0.00000   -0.00254    0.95760
  8 Sn   -0.00000    0.13671    0.51142
  9 O    -0.91684    0.01604   -0.03802
 10 O     0.91684    0.01604   -0.03802
 11 O    -0.00000    0.01866   -0.56895
 12 O    -0.00000    0.00433    0.01000
 13 Sn    0.00000   -0.00124    0.00517
 14 Sn   -0.00000    0.00320    0.01876
 15 O     0.00311    0.00496   -0.00488
 16 O    -0.00311    0.00496   -0.00488
 17 O    -0.00000    0.00124    0.00749
 18 O     0.00000   -0.00503   -0.01553
 19 Sn   -0.00000    0.03125    0.08889
 20 Sn   -0.00000    0.06193   -0.19303
 21 O    -0.04417    0.05594    0.05911
 22 O     0.04417    0.05594    0.05911
 23 O    -0.00000    0.01220   -0.04123
 24 O    -0.00000    0.00003    1.29779
 25 Sn    0.00000   -0.00596   -2.17798
 26 Sn    0.00000   -0.00053    1.62315
 27 O    -2.41242   -0.02534   -0.79441
 28 O     2.41242   -0.02534   -0.79441
 29 O    -0.00000    0.00141   -0.23063
 30 O    -0.00000    0.00167    0.16192
 31 Sn   -0.00000    0.02285    0.98949
 32 Sn    0.00000   -0.02219    0.67270
 33 O    -0.95440    0.03096   -0.09336
 34 O     0.95440    0.03096   -0.09336
 35 O    -0.00000    0.00876   -0.56853
 36 O     0.00000   -0.00322   -0.01196
 37 Sn   -0.00000    0.00473   -0.00292
 38 Sn   -0.00000    0.02035   -0.00237
 39 O     0.00942   -0.00456    0.00124
 40 O    -0.00942   -0.00456    0.00124
 41 O     0.00000   -0.01211    0.02425
 42 O     0.00000   -0.01326   -0.00701
 43 Sn    0.00000   -0.00544    0.03057
 44 Sn   -0.00000    0.00765   -0.08748
 45 O    -0.06488   -0.02598    0.04587
 46 O     0.06488   -0.02598    0.04587
 47 O     0.00000   -0.01036   -0.01663
 48 O     0.00000   -0.00171    1.34180
 49 Sn   -0.00000    0.00461   -2.17962
 50 Sn    0.00000   -0.01338    1.64648
 51 O    -2.41223    0.02553   -0.79408
 52 O     2.41223    0.02553   -0.79408
 53 O    -0.00000    0.01439   -0.16337
 54 O    -0.00000    0.01241    0.13479
 55 Sn    0.00000   -0.02198    0.99274
 56 Sn    0.00000   -0.10473    0.46596
 57 O    -0.96182   -0.03334   -0.08074
 58 O     0.96182   -0.03334   -0.08074
 59 O    -0.00000    0.01081   -0.58215
 60 O     0.00000   -0.00124   -0.00578
 61 Sn   -0.00000    0.01455    0.00197
 62 Sn    0.00000   -0.01410   -0.00137
 63 O    -0.00336   -0.00251    0.00284
 64 O     0.00336   -0.00251    0.00284
 65 O    -0.00000    0.00929    0.02444
 66 O    -0.00000    0.01384   -0.01163
 67 Sn    0.00000   -0.00498    0.04735
 68 Sn    0.00000   -0.03445    0.05223
 69 O     0.04295    0.03551   -0.06265
 70 O    -0.04295    0.03551   -0.06265
 71 O     0.00000   -0.00690   -0.03644
 72 N    -0.00000    0.13963    0.16055
 73 N     0.00000   -0.10075   -0.12534
 74 O     0.00000   -0.06361    0.01376
 75 O     0.00000   -0.01536   -0.02619

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.105149   25.395704    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.791673   26.309086    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.502052   27.258726    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.973417   24.451971    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:17:19  -3.10   +inf  -458.032868    3      1      
iter:   2  17:19:25  -3.85  -3.70  -458.045167    4      1      
iter:   3  17:21:31  -4.33  -3.51  -458.036103    3      1      
iter:   4  17:23:37  -4.63  -4.01  -458.035150    3      1      
iter:   5  17:25:44  -4.64  -4.11  -458.035464    3      1      
iter:   6  17:27:49  -5.16  -4.41  -458.035378    3      1      
iter:   7  17:29:56  -5.63  -4.48  -458.035363    2      1      
iter:   8  17:32:02  -5.75  -4.63  -458.035264    2      1      
iter:   9  17:34:05  -6.06  -4.75  -458.035256    2      1      
iter:  10  17:36:11  -6.50  -4.91  -458.035462    2      1      
iter:  11  17:38:17  -6.90  -4.88  -458.035232    2      1      
iter:  12  17:40:23  -7.36  -4.99  -458.035289    2      1      
iter:  13  17:42:30  -7.48  -5.06  -458.035325    2      1      

Converged after 13 iterations.

Dipole moment: (-61.809084, -42.606933, -0.735170) |e|*Ang

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

Kinetic:       +815.770287
Potential:     -771.024311
External:        +0.000000
XC:            -522.382617
Entropy (-ST):   -0.560413
Local:          +19.881523
--------------------------
Free energy:   -458.315531
Extrapolated:  -458.035325

Fermi level: -7.12932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23968    0.16687
  0   322     -7.23874    0.16648
  0   323     -7.12796    0.11035
  0   324     -6.98182    0.04137

  1   321     -7.25292    0.34438
  1   322     -7.24121    0.33501
  1   323     -7.12776    0.22048
  1   324     -6.64640    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34090
  1 Sn   -0.00000    0.00137   -2.22456
  2 Sn   -0.00000    0.01376    1.64826
  3 O    -2.39023   -0.00029   -0.77440
  4 O     2.39023   -0.00029   -0.77440
  5 O     0.00000   -0.01516   -0.16702
  6 O     0.00000   -0.01475    0.13526
  7 Sn    0.00000   -0.00253    0.95765
  8 Sn   -0.00000    0.13672    0.51143
  9 O    -0.91687    0.01604   -0.03801
 10 O     0.91687    0.01604   -0.03801
 11 O    -0.00000    0.01865   -0.56895
 12 O    -0.00000    0.00432    0.01006
 13 Sn    0.00000   -0.00131    0.00493
 14 Sn   -0.00000    0.00323    0.01862
 15 O     0.00314    0.00499   -0.00482
 16 O    -0.00314    0.00499   -0.00482
 17 O    -0.00000    0.00105    0.00773
 18 O     0.00000   -0.00531   -0.01551
 19 Sn   -0.00000    0.03159    0.08845
 20 Sn   -0.00000    0.06451   -0.19537
 21 O    -0.04490    0.05671    0.06012
 22 O     0.04490    0.05671    0.06012
 23 O    -0.00000    0.01162   -0.04121
 24 O    -0.00000    0.00004    1.29779
 25 Sn    0.00000   -0.00596   -2.17789
 26 Sn    0.00000   -0.00053    1.62342
 27 O    -2.41243   -0.02534   -0.79438
 28 O     2.41243   -0.02534   -0.79438
 29 O    -0.00000    0.00141   -0.23064
 30 O    -0.00000    0.00167    0.16189
 31 Sn   -0.00000    0.02285    0.98952
 32 Sn    0.00000   -0.02218    0.67274
 33 O    -0.95442    0.03096   -0.09336
 34 O     0.95442    0.03096   -0.09336
 35 O    -0.00000    0.00878   -0.56853
 36 O     0.00000   -0.00323   -0.01194
 37 Sn   -0.00000    0.00490   -0.00288
 38 Sn   -0.00000    0.02038   -0.00232
 39 O     0.00938   -0.00460    0.00122
 40 O    -0.00938   -0.00460    0.00122
 41 O     0.00000   -0.01215    0.02414
 42 O     0.00000   -0.01305   -0.00707
 43 Sn    0.00000   -0.00544    0.03066
 44 Sn   -0.00000    0.00876   -0.08650
 45 O    -0.06413   -0.02721    0.04381
 46 O     0.06413   -0.02721    0.04381
 47 O     0.00000   -0.01019   -0.01684
 48 O     0.00000   -0.00171    1.34179
 49 Sn   -0.00000    0.00461   -2.17952
 50 Sn    0.00000   -0.01338    1.64674
 51 O    -2.41223    0.02553   -0.79405
 52 O     2.41223    0.02553   -0.79405
 53 O    -0.00000    0.01440   -0.16338
 54 O    -0.00000    0.01241    0.13475
 55 Sn    0.00000   -0.02199    0.99280
 56 Sn    0.00000   -0.10474    0.46597
 57 O    -0.96184   -0.03333   -0.08073
 58 O     0.96184   -0.03333   -0.08073
 59 O    -0.00000    0.01082   -0.58213
 60 O     0.00000   -0.00123   -0.00564
 61 Sn   -0.00000    0.01442    0.00185
 62 Sn    0.00000   -0.01416   -0.00129
 63 O    -0.00334   -0.00249    0.00288
 64 O     0.00334   -0.00249    0.00288
 65 O    -0.00000    0.00950    0.02484
 66 O    -0.00000    0.01400   -0.01144
 67 Sn    0.00000   -0.00540    0.04627
 68 Sn    0.00000   -0.03514    0.05013
 69 O     0.04057    0.03349   -0.06020
 70 O    -0.04057    0.03349   -0.06020
 71 O     0.00000   -0.00665   -0.03625
 72 N    -0.00000    0.09432    0.21028
 73 N     0.00000   -0.14897   -0.26144
 74 O     0.00000   -0.07601    0.02064
 75 O    -0.00000    0.02697   -0.03309

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.120471   25.389245    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.789548   26.316130    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.483466   27.278624    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.969734   24.452574    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:54:54  -2.54   +inf  -458.030151    2      1      
iter:   2  17:57:00  -3.30  -3.50  -458.056554    4      1      
iter:   3  17:59:06  -3.76  -3.25  -458.037705    4      1      
iter:   4  18:01:08  -4.11  -3.79  -458.035956    3      1      
iter:   5  18:03:14  -4.21  -3.99  -458.035858    3      1      
iter:   6  18:05:20  -4.55  -4.17  -458.036034    2      1      
iter:   7  18:07:25  -5.03  -4.22  -458.035676    2      1      
iter:   8  18:09:30  -5.17  -4.46  -458.035792    2      1      
iter:   9  18:11:36  -5.57  -4.54  -458.035467    2      1      
iter:  10  18:13:42  -5.97  -4.64  -458.035690    2      1      
iter:  11  18:15:49  -6.42  -4.81  -458.035684    2      1      
iter:  12  18:17:54  -6.87  -4.85  -458.035539    2      1      
iter:  13  18:20:00  -6.86  -4.85  -458.035891    2      1      
iter:  14  18:22:06  -7.19  -4.95  -458.035776    2      1      
iter:  15  18:24:12  -7.56  -5.17  -458.035741    2      1      

Converged after 15 iterations.

Dipole moment: (-61.809127, -42.611377, -0.729982) |e|*Ang

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

Kinetic:       +815.621565
Potential:     -770.907170
External:        +0.000000
XC:            -522.351050
Entropy (-ST):   -0.560259
Local:          +19.881043
--------------------------
Free energy:   -458.315871
Extrapolated:  -458.035741

Fermi level: -7.12509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23572    0.16699
  0   322     -7.23333    0.16599
  0   323     -7.12423    0.11063
  0   324     -6.97756    0.04137

  1   321     -7.24903    0.34465
  1   322     -7.23580    0.33404
  1   323     -7.12403    0.22105
  1   324     -6.64212    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34078
  1 Sn   -0.00000    0.00137   -2.22444
  2 Sn   -0.00000    0.01376    1.64815
  3 O    -2.39039   -0.00029   -0.77459
  4 O     2.39039   -0.00029   -0.77459
  5 O     0.00000   -0.01515   -0.16716
  6 O     0.00000   -0.01475    0.13514
  7 Sn    0.00000   -0.00252    0.95772
  8 Sn   -0.00000    0.13673    0.51139
  9 O    -0.91690    0.01604   -0.03802
 10 O     0.91690    0.01604   -0.03802
 11 O    -0.00000    0.01864   -0.56898
 12 O    -0.00000    0.00429    0.01014
 13 Sn    0.00000   -0.00115    0.00461
 14 Sn   -0.00000    0.00332    0.01875
 15 O     0.00317    0.00496   -0.00471
 16 O    -0.00317    0.00496   -0.00471
 17 O    -0.00000    0.00067    0.00806
 18 O     0.00000   -0.00586   -0.01505
 19 Sn   -0.00000    0.03165    0.08610
 20 Sn   -0.00000    0.06992   -0.19910
 21 O    -0.04562    0.05698    0.06093
 22 O     0.04562    0.05698    0.06093
 23 O    -0.00000    0.01096   -0.04144
 24 O    -0.00000    0.00003    1.29766
 25 Sn    0.00000   -0.00596   -2.17778
 26 Sn    0.00000   -0.00053    1.62331
 27 O    -2.41259   -0.02534   -0.79457
 28 O     2.41259   -0.02534   -0.79457
 29 O    -0.00000    0.00141   -0.23079
 30 O    -0.00000    0.00167    0.16177
 31 Sn   -0.00000    0.02285    0.98959
 32 Sn    0.00000   -0.02218    0.67273
 33 O    -0.95443    0.03095   -0.09339
 34 O     0.95443    0.03095   -0.09339
 35 O    -0.00000    0.00877   -0.56857
 36 O     0.00000   -0.00322   -0.01196
 37 Sn   -0.00000    0.00505   -0.00284
 38 Sn   -0.00000    0.02034   -0.00208
 39 O     0.00937   -0.00466    0.00123
 40 O    -0.00937   -0.00466    0.00123
 41 O     0.00000   -0.01197    0.02405
 42 O     0.00000   -0.01259   -0.00669
 43 Sn    0.00000   -0.00525    0.03048
 44 Sn   -0.00000    0.00363   -0.08186
 45 O    -0.06401   -0.02738    0.04235
 46 O     0.06401   -0.02738    0.04235
 47 O     0.00000   -0.00995   -0.01782
 48 O     0.00000   -0.00171    1.34167
 49 Sn   -0.00000    0.00461   -2.17941
 50 Sn    0.00000   -0.01338    1.64663
 51 O    -2.41240    0.02554   -0.79423
 52 O     2.41240    0.02554   -0.79423
 53 O    -0.00000    0.01439   -0.16353
 54 O    -0.00000    0.01241    0.13463
 55 Sn    0.00000   -0.02200    0.99287
 56 Sn    0.00000   -0.10475    0.46588
 57 O    -0.96187   -0.03332   -0.08074
 58 O     0.96187   -0.03332   -0.08074
 59 O    -0.00000    0.01084   -0.58216
 60 O     0.00000   -0.00121   -0.00548
 61 Sn   -0.00000    0.01410    0.00166
 62 Sn    0.00000   -0.01422   -0.00116
 63 O    -0.00332   -0.00239    0.00297
 64 O     0.00332   -0.00239    0.00297
 65 O    -0.00000    0.00969    0.02588
 66 O    -0.00000    0.01407   -0.01068
 67 Sn    0.00000   -0.00567    0.04380
 68 Sn    0.00000   -0.03533    0.04413
 69 O     0.03864    0.03167   -0.05845
 70 O    -0.03864    0.03167   -0.05845
 71 O     0.00000   -0.00637   -0.03709
 72 N    -0.00000    0.13102    0.29950
 73 N     0.00000   -0.17790   -0.29584
 74 O     0.00000   -0.11734   -0.08196
 75 O    -0.00000    0.04870   -0.04532

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
                                  
            O    N                
                N O               
          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    2.139886   25.381082    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.786157   26.324567    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.457849   27.302648    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.967013   24.453398    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:34:47  -2.35   +inf  -458.029489    3      1      
iter:   2  18:36:50  -3.12  -3.63  -458.046267    4      1      
iter:   3  18:38:56  -3.59  -3.39  -458.035146    3      1      
iter:   4  18:41:02  -3.92  -3.96  -458.035371    2      1      
iter:   5  18:43:08  -4.03  -4.03  -458.034772    2      1      
iter:   6  18:45:14  -4.50  -4.18  -458.035843    3      1      
iter:   7  18:47:20  -4.79  -4.08  -458.034393    3      1      
iter:   8  18:49:26  -5.03  -4.27  -458.035018    3      1      
iter:   9  18:51:32  -5.44  -4.57  -458.034802    2      1      
iter:  10  18:53:39  -5.84  -4.63  -458.034979    2      1      
iter:  11  18:55:46  -6.18  -4.77  -458.034910    3      1      
iter:  12  18:57:52  -6.53  -4.82  -458.034954    2      1      
iter:  13  18:59:58  -6.75  -5.06  -458.034941    2      1      
iter:  14  19:02:04  -7.07  -5.09  -458.034983    2      1      
iter:  15  19:04:09  -7.46  -5.18  -458.034843    2      1      

Converged after 15 iterations.

Dipole moment: (-61.809196, -42.616955, -0.722829) |e|*Ang

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

Kinetic:       +815.514380
Potential:     -770.817622
External:        +0.000000
XC:            -522.333914
Entropy (-ST):   -0.560259
Local:          +19.882442
--------------------------
Free energy:   -458.314973
Extrapolated:  -458.034843

Fermi level: -7.11951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23045    0.16711
  0   322     -7.22658    0.16550
  0   323     -7.11935    0.11102
  0   324     -6.97189    0.04133

  1   321     -7.24378    0.34490
  1   322     -7.22903    0.33305
  1   323     -7.11915    0.22182
  1   324     -6.63645    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33997
  1 Sn   -0.00000    0.00137   -2.22492
  2 Sn   -0.00000    0.01376    1.64755
  3 O    -2.39033   -0.00029   -0.77473
  4 O     2.39033   -0.00029   -0.77473
  5 O     0.00000   -0.01516   -0.16692
  6 O     0.00000   -0.01476    0.13535
  7 Sn    0.00000   -0.00252    0.95752
  8 Sn   -0.00000    0.13675    0.51135
  9 O    -0.91688    0.01602   -0.03797
 10 O     0.91688    0.01602   -0.03797
 11 O    -0.00000    0.01862   -0.56887
 12 O    -0.00000    0.00427    0.01025
 13 Sn    0.00000   -0.00089    0.00418
 14 Sn   -0.00000    0.00344    0.01863
 15 O     0.00331    0.00489   -0.00465
 16 O    -0.00331    0.00489   -0.00465
 17 O    -0.00000    0.00021    0.00817
 18 O     0.00000   -0.00636   -0.01493
 19 Sn   -0.00000    0.03168    0.08622
 20 Sn   -0.00000    0.07507   -0.20148
 21 O    -0.04670    0.05723    0.06323
 22 O     0.04670    0.05723    0.06323
 23 O    -0.00000    0.01010   -0.03965
 24 O    -0.00000    0.00003    1.29684
 25 Sn    0.00000   -0.00596   -2.17825
 26 Sn    0.00000   -0.00053    1.62271
 27 O    -2.41253   -0.02534   -0.79471
 28 O     2.41253   -0.02534   -0.79471
 29 O    -0.00000    0.00142   -0.23055
 30 O    -0.00000    0.00168    0.16197
 31 Sn   -0.00000    0.02285    0.98941
 32 Sn    0.00000   -0.02220    0.67271
 33 O    -0.95440    0.03094   -0.09335
 34 O     0.95440    0.03094   -0.09335
 35 O    -0.00000    0.00879   -0.56846
 36 O     0.00000   -0.00321   -0.01194
 37 Sn   -0.00000    0.00519   -0.00291
 38 Sn   -0.00000    0.02025   -0.00211
 39 O     0.00945   -0.00469    0.00119
 40 O    -0.00945   -0.00469    0.00119
 41 O     0.00000   -0.01161    0.02379
 42 O     0.00000   -0.01208   -0.00667
 43 Sn    0.00000   -0.00541    0.03166
 44 Sn    0.00000    0.00001   -0.07365
 45 O    -0.06328   -0.02717    0.04048
 46 O     0.06328   -0.02717    0.04048
 47 O     0.00000   -0.00948   -0.01710
 48 O     0.00000   -0.00172    1.34086
 49 Sn   -0.00000    0.00461   -2.17988
 50 Sn    0.00000   -0.01338    1.64603
 51 O    -2.41234    0.02553   -0.79438
 52 O     2.41234    0.02553   -0.79438
 53 O    -0.00000    0.01440   -0.16328
 54 O    -0.00000    0.01241    0.13484
 55 Sn    0.00000   -0.02200    0.99268
 56 Sn    0.00000   -0.10476    0.46577
 57 O    -0.96185   -0.03330   -0.08069
 58 O     0.96185   -0.03330   -0.08069
 59 O    -0.00000    0.01085   -0.58205
 60 O     0.00000   -0.00120   -0.00522
 61 Sn   -0.00000    0.01368    0.00136
 62 Sn    0.00000   -0.01426   -0.00141
 63 O    -0.00320   -0.00228    0.00302
 64 O     0.00320   -0.00228    0.00302
 65 O    -0.00000    0.00983    0.02682
 66 O    -0.00000    0.01405   -0.01015
 67 Sn    0.00000   -0.00571    0.04407
 68 Sn    0.00000   -0.03588    0.04177
 69 O     0.03619    0.02992   -0.05587
 70 O    -0.03619    0.02992   -0.05587
 71 O     0.00000   -0.00609   -0.03605
 72 N    -0.00000    0.13449    0.36542
 73 N     0.00000   -0.21119   -0.39167
 74 O     0.00000   -0.09134    0.01169
 75 O    -0.00000    0.05388   -0.05333

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    2.163483   25.378173    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.786655   26.335493    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.431515   27.332755    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.964570   24.454001    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:14:41  -2.25   +inf  -458.046892    4      1      
iter:   2  19:16:47  -3.03  -3.35  -458.030936    4      1      
iter:   3  19:18:54  -3.49  -3.12  -458.038988    4      1      
iter:   4  19:21:00  -3.62  -3.72  -458.035737    3      1      
iter:   5  19:23:07  -3.84  -3.96  -458.035180    3      1      
iter:   6  19:25:13  -4.58  -4.01  -458.036306    3      1      
iter:   7  19:27:20  -4.84  -3.96  -458.035168    3      1      
iter:   8  19:29:27  -4.85  -4.27  -458.034977    3      1      
iter:   9  19:31:32  -5.31  -4.41  -458.035294    2      1      
iter:  10  19:33:38  -5.65  -4.55  -458.034955    3      1      
iter:  11  19:35:45  -6.13  -4.56  -458.035232    2      1      
iter:  12  19:37:52  -6.40  -4.72  -458.035460    2      1      
iter:  13  19:39:59  -6.44  -4.72  -458.035117    3      1      
iter:  14  19:42:04  -6.89  -4.89  -458.035259    2      1      
iter:  15  19:44:06  -7.19  -5.00  -458.035106    2      1      
iter:  16  19:46:13  -7.12  -5.12  -458.035127    2      1      
iter:  17  19:48:20  -7.93  -5.20  -458.035158    2      1      

Converged after 17 iterations.

Dipole moment: (-61.809320, -42.622875, -0.719725) |e|*Ang

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

Kinetic:       +815.562658
Potential:     -770.855023
External:        +0.000000
XC:            -522.345293
Entropy (-ST):   -0.559934
Local:          +19.882468
--------------------------
Free energy:   -458.315125
Extrapolated:  -458.035158

Fermi level: -7.11655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22792    0.16729
  0   322     -7.22216    0.16488
  0   323     -7.11690    0.11131
  0   324     -6.96940    0.04149

  1   321     -7.24125    0.34524
  1   322     -7.22458    0.33180
  1   323     -7.11670    0.22239
  1   324     -6.63398    0.00354



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34005
  1 Sn   -0.00000    0.00137   -2.22478
  2 Sn   -0.00000    0.01376    1.64795
  3 O    -2.39011   -0.00029   -0.77419
  4 O     2.39011   -0.00029   -0.77419
  5 O     0.00000   -0.01516   -0.16658
  6 O     0.00000   -0.01476    0.13544
  7 Sn    0.00000   -0.00252    0.95759
  8 Sn   -0.00000    0.13678    0.51136
  9 O    -0.91689    0.01600   -0.03790
 10 O     0.91689    0.01600   -0.03790
 11 O    -0.00000    0.01859   -0.56889
 12 O    -0.00000    0.00424    0.01029
 13 Sn    0.00000   -0.00056    0.00371
 14 Sn   -0.00000    0.00361    0.01878
 15 O     0.00340    0.00477   -0.00456
 16 O    -0.00340    0.00477   -0.00456
 17 O     0.00000   -0.00030    0.00846
 18 O     0.00000   -0.00697   -0.01508
 19 Sn   -0.00000    0.03166    0.08576
 20 Sn   -0.00000    0.08036   -0.20923
 21 O    -0.04774    0.05731    0.06552
 22 O     0.04774    0.05731    0.06552
 23 O    -0.00000    0.00886   -0.03837
 24 O    -0.00000    0.00003    1.29693
 25 Sn    0.00000   -0.00596   -2.17810
 26 Sn    0.00000   -0.00053    1.62311
 27 O    -2.41230   -0.02534   -0.79417
 28 O     2.41230   -0.02534   -0.79417
 29 O    -0.00000    0.00142   -0.23021
 30 O    -0.00000    0.00168    0.16208
 31 Sn   -0.00000    0.02286    0.98951
 32 Sn    0.00000   -0.02223    0.67275
 33 O    -0.95439    0.03094   -0.09330
 34 O     0.95439    0.03094   -0.09330
 35 O    -0.00000    0.00882   -0.56849
 36 O     0.00000   -0.00317   -0.01200
 37 Sn   -0.00000    0.00535   -0.00285
 38 Sn   -0.00000    0.02007   -0.00187
 39 O     0.00949   -0.00470    0.00118
 40 O    -0.00949   -0.00470    0.00118
 41 O     0.00000   -0.01132    0.02356
 42 O     0.00000   -0.01164   -0.00693
 43 Sn    0.00000   -0.00529    0.03205
 44 Sn    0.00000   -0.00291   -0.06857
 45 O    -0.06245   -0.02707    0.03875
 46 O     0.06245   -0.02707    0.03875
 47 O     0.00000   -0.00883   -0.01661
 48 O     0.00000   -0.00171    1.34094
 49 Sn   -0.00000    0.00460   -2.17974
 50 Sn    0.00000   -0.01338    1.64643
 51 O    -2.41211    0.02553   -0.79383
 52 O     2.41211    0.02553   -0.79383
 53 O    -0.00000    0.01440   -0.16294
 54 O    -0.00000    0.01241    0.13496
 55 Sn    0.00000   -0.02202    0.99272
 56 Sn    0.00000   -0.10476    0.46572
 57 O    -0.96185   -0.03327   -0.08064
 58 O     0.96185   -0.03327   -0.08064
 59 O    -0.00000    0.01085   -0.58206
 60 O     0.00000   -0.00121   -0.00501
 61 Sn   -0.00000    0.01318    0.00102
 62 Sn    0.00000   -0.01424   -0.00154
 63 O    -0.00315   -0.00216    0.00308
 64 O     0.00315   -0.00216    0.00308
 65 O    -0.00000    0.01003    0.02781
 66 O    -0.00000    0.01413   -0.01001
 67 Sn    0.00000   -0.00596    0.04438
 68 Sn    0.00000   -0.03740    0.03850
 69 O     0.03378    0.02833   -0.05342
 70 O    -0.03378    0.02833   -0.05342
 71 O     0.00000   -0.00571   -0.03570
 72 N    -0.00000    0.09252    0.30113
 73 N     0.00000   -0.10880   -0.18067
 74 O     0.00000   -0.12248   -0.05429
 75 O    -0.00000    0.05017   -0.05406

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    2.187966   25.378104    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.787568   26.348448    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.405403   27.363057    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.963897   24.454249    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:52:27  -2.23   +inf  -458.051810    4      1      
iter:   2  19:54:34  -3.03  -3.29  -458.034420    4      1      
iter:   3  19:56:40  -3.50  -3.05  -458.040857    4      1      
iter:   4  19:58:46  -3.61  -3.68  -458.036147    3      1      
iter:   5  20:00:53  -3.84  -3.76  -458.037727    3      1      
iter:   6  20:02:58  -4.43  -3.93  -458.036844    3      1      
iter:   7  20:05:04  -4.89  -4.10  -458.036586    3      1      
iter:   8  20:07:10  -4.85  -4.23  -458.036432    3      1      
iter:   9  20:09:17  -5.31  -4.32  -458.036040    2      1      
iter:  10  20:11:24  -5.56  -4.35  -458.036594    2      1      
iter:  11  20:13:30  -6.22  -4.53  -458.036467    2      1      
iter:  12  20:15:36  -6.18  -4.61  -458.036945    2      1      
iter:  13  20:17:42  -6.61  -4.64  -458.036572    2      1      
iter:  14  20:19:47  -6.90  -4.89  -458.036611    2      1      
iter:  15  20:21:48  -6.91  -4.92  -458.036420    3      1      
iter:  16  20:23:56  -6.92  -4.98  -458.036412    2      1      
iter:  17  20:26:03  -7.40  -5.04  -458.036508    2      1      

Converged after 17 iterations.

Dipole moment: (-61.809440, -42.628205, -0.716207) |e|*Ang

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

Kinetic:       +815.756802
Potential:     -771.008078
External:        +0.000000
XC:            -522.386029
Entropy (-ST):   -0.559634
Local:          +19.880615
--------------------------
Free energy:   -458.316325
Extrapolated:  -458.036508

Fermi level: -7.11368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22564    0.16754
  0   322     -7.21777    0.16423
  0   323     -7.11467    0.11166
  0   324     -6.96659    0.04151

  1   321     -7.23899    0.34570
  1   322     -7.22015    0.33048
  1   323     -7.11447    0.22310
  1   324     -6.63114    0.00354



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33994
  1 Sn   -0.00000    0.00137   -2.22492
  2 Sn   -0.00000    0.01376    1.64770
  3 O    -2.39016   -0.00029   -0.77425
  4 O     2.39016   -0.00029   -0.77425
  5 O     0.00000   -0.01517   -0.16647
  6 O     0.00000   -0.01477    0.13553
  7 Sn    0.00000   -0.00251    0.95742
  8 Sn   -0.00000    0.13681    0.51114
  9 O    -0.91693    0.01598   -0.03785
 10 O     0.91693    0.01598   -0.03785
 11 O    -0.00000    0.01856   -0.56879
 12 O    -0.00000    0.00421    0.01052
 13 Sn    0.00000   -0.00028    0.00289
 14 Sn   -0.00000    0.00379    0.01870
 15 O     0.00350    0.00467   -0.00448
 16 O    -0.00350    0.00467   -0.00448
 17 O     0.00000   -0.00079    0.00919
 18 O     0.00000   -0.00753   -0.01511
 19 Sn   -0.00000    0.03200    0.08563
 20 Sn   -0.00000    0.08521   -0.21780
 21 O    -0.04929    0.05799    0.06793
 22 O     0.04929    0.05799    0.06793
 23 O    -0.00000    0.00761   -0.03785
 24 O    -0.00000    0.00003    1.29682
 25 Sn    0.00000   -0.00596   -2.17824
 26 Sn    0.00000   -0.00053    1.62287
 27 O    -2.41236   -0.02534   -0.79423
 28 O     2.41236   -0.02534   -0.79423
 29 O    -0.00000    0.00143   -0.23009
 30 O    -0.00000    0.00169    0.16217
 31 Sn   -0.00000    0.02286    0.98937
 32 Sn    0.00000   -0.02225    0.67256
 33 O    -0.95441    0.03093   -0.09327
 34 O     0.95441    0.03093   -0.09327
 35 O    -0.00000    0.00885   -0.56838
 36 O     0.00000   -0.00314   -0.01186
 37 Sn   -0.00000    0.00553   -0.00312
 38 Sn   -0.00000    0.01993   -0.00195
 39 O     0.00956   -0.00475    0.00116
 40 O    -0.00956   -0.00475    0.00116
 41 O     0.00000   -0.01107    0.02366
 42 O     0.00000   -0.01128   -0.00715
 43 Sn    0.00000   -0.00531    0.03238
 44 Sn    0.00000   -0.00621   -0.06784
 45 O    -0.06248   -0.02731    0.03734
 46 O     0.06248   -0.02731    0.03734
 47 O     0.00000   -0.00829   -0.01655
 48 O     0.00000   -0.00170    1.34083
 49 Sn   -0.00000    0.00460   -2.17988
 50 Sn    0.00000   -0.01338    1.64618
 51 O    -2.41217    0.02554   -0.79389
 52 O     2.41217    0.02554   -0.79389
 53 O    -0.00000    0.01440   -0.16282
 54 O    -0.00000    0.01242    0.13505
 55 Sn    0.00000   -0.02203    0.99257
 56 Sn    0.00000   -0.10477    0.46543
 57 O    -0.96188   -0.03325   -0.08060
 58 O     0.96188   -0.03325   -0.08060
 59 O    -0.00000    0.01085   -0.58194
 60 O     0.00000   -0.00120   -0.00462
 61 Sn   -0.00000    0.01271    0.00042
 62 Sn    0.00000   -0.01429   -0.00203
 63 O    -0.00306   -0.00201    0.00316
 64 O     0.00306   -0.00201    0.00316
 65 O    -0.00000    0.01023    0.02896
 66 O    -0.00000    0.01425   -0.00980
 67 Sn    0.00000   -0.00638    0.04499
 68 Sn    0.00000   -0.03906    0.03611
 69 O     0.03192    0.02742   -0.05180
 70 O    -0.03192    0.02742   -0.05180
 71 O     0.00000   -0.00520   -0.03568
 72 N     0.00000   -0.01445    0.16605
 73 N     0.00000   -0.07431    0.04269
 74 O     0.00000   -0.14554   -0.07728
 75 O    -0.00000    0.05093   -0.04760

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    2.202498   25.388675    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.793473   26.359717    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.396325   27.381057    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.967020   24.453234    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:30:09  -2.66   +inf  -458.093152    4      1      
iter:   2  20:32:15  -3.32  -2.96  -458.098686    5      1      
iter:   3  20:34:22  -3.71  -2.69  -458.046135    4      1      
iter:   4  20:36:27  -4.20  -3.34  -458.039293    3      1      
iter:   5  20:38:33  -4.17  -3.61  -458.035380    3      1      
iter:   6  20:40:39  -4.23  -3.52  -458.036612    3      1      
iter:   7  20:42:45  -4.80  -3.98  -458.035356    3      1      
iter:   8  20:44:52  -5.21  -4.09  -458.035253    3      1      
iter:   9  20:46:58  -5.36  -4.13  -458.035119    3      1      
iter:  10  20:49:05  -5.64  -4.25  -458.035058    3      1      
iter:  11  20:51:11  -5.71  -4.29  -458.035881    3      1      
iter:  12  20:53:17  -6.26  -4.38  -458.035453    2      1      
iter:  13  20:55:10  -6.56  -4.51  -458.035489    2      1      
iter:  14  20:57:17  -6.80  -4.62  -458.035500    2      1      
iter:  15  20:59:23  -7.09  -4.71  -458.035363    2      1      
iter:  16  21:01:31  -7.21  -4.89  -458.035311    2      1      
iter:  17  21:03:38  -6.92  -5.03  -458.035248    2      1      
iter:  18  21:05:46  -7.40  -5.05  -458.035396    2      1      
iter:  19  21:07:53  -7.74  -5.19  -458.035318    2      1      

Converged after 19 iterations.

Dipole moment: (-61.809508, -42.629903, -0.716806) |e|*Ang

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

Kinetic:       +816.544008
Potential:     -771.627647
External:        +0.000000
XC:            -522.554885
Entropy (-ST):   -0.559449
Local:          +19.882930
--------------------------
Free energy:   -458.315043
Extrapolated:  -458.035318

Fermi level: -7.11404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22617    0.16761
  0   322     -7.21758    0.16399
  0   323     -7.11530    0.11181
  0   324     -6.96706    0.04155

  1   321     -7.23948    0.34580
  1   322     -7.21991    0.32997
  1   323     -7.11510    0.22340
  1   324     -6.63157    0.00354



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34016
  1 Sn   -0.00000    0.00137   -2.22519
  2 Sn   -0.00000    0.01376    1.64732
  3 O    -2.39031   -0.00029   -0.77481
  4 O     2.39031   -0.00029   -0.77481
  5 O     0.00000   -0.01517   -0.16692
  6 O     0.00000   -0.01477    0.13543
  7 Sn    0.00000   -0.00250    0.95716
  8 Sn   -0.00000    0.13682    0.51083
  9 O    -0.91696    0.01598   -0.03790
 10 O     0.91696    0.01598   -0.03790
 11 O    -0.00000    0.01854   -0.56864
 12 O    -0.00000    0.00419    0.01070
 13 Sn    0.00000   -0.00014    0.00252
 14 Sn   -0.00000    0.00386    0.01866
 15 O     0.00358    0.00463   -0.00434
 16 O    -0.00358    0.00463   -0.00434
 17 O     0.00000   -0.00101    0.00997
 18 O     0.00000   -0.00769   -0.01510
 19 Sn   -0.00000    0.03251    0.08756
 20 Sn   -0.00000    0.08684   -0.22246
 21 O    -0.05024    0.05882    0.07034
 22 O     0.05024    0.05882    0.07034
 23 O    -0.00000    0.00706   -0.03663
 24 O    -0.00000    0.00003    1.29703
 25 Sn    0.00000   -0.00596   -2.17851
 26 Sn    0.00000   -0.00053    1.62248
 27 O    -2.41250   -0.02534   -0.79479
 28 O     2.41250   -0.02534   -0.79479
 29 O    -0.00000    0.00143   -0.23054
 30 O    -0.00000    0.00169    0.16206
 31 Sn   -0.00000    0.02286    0.98912
 32 Sn    0.00000   -0.02225    0.67224
 33 O    -0.95444    0.03092   -0.09332
 34 O     0.95444    0.03092   -0.09332
 35 O    -0.00000    0.00885   -0.56823
 36 O     0.00000   -0.00313   -0.01168
 37 Sn   -0.00000    0.00557   -0.00335
 38 Sn   -0.00000    0.01988   -0.00213
 39 O     0.00965   -0.00477    0.00126
 40 O    -0.00965   -0.00477    0.00126
 41 O     0.00000   -0.01103    0.02401
 42 O     0.00000   -0.01137   -0.00724
 43 Sn    0.00000   -0.00576    0.03407
 44 Sn    0.00000   -0.00873   -0.07940
 45 O    -0.06350   -0.02822    0.03902
 46 O     0.06350   -0.02822    0.03902
 47 O     0.00000   -0.00849   -0.01528
 48 O     0.00000   -0.00171    1.34105
 49 Sn   -0.00000    0.00460   -2.18015
 50 Sn    0.00000   -0.01338    1.64579
 51 O    -2.41231    0.02554   -0.79446
 52 O     2.41231    0.02554   -0.79446
 53 O    -0.00000    0.01440   -0.16327
 54 O    -0.00000    0.01242    0.13494
 55 Sn    0.00000   -0.02204    0.99233
 56 Sn    0.00000   -0.10478    0.46508
 57 O    -0.96191   -0.03324   -0.08064
 58 O     0.96191   -0.03324   -0.08064
 59 O    -0.00000    0.01086   -0.58178
 60 O     0.00000   -0.00119   -0.00438
 61 Sn   -0.00000    0.01255    0.00018
 62 Sn    0.00000   -0.01432   -0.00254
 63 O    -0.00298   -0.00196    0.00329
 64 O     0.00298   -0.00196    0.00329
 65 O    -0.00000    0.01035    0.02942
 66 O    -0.00000    0.01441   -0.00984
 67 Sn    0.00000   -0.00639    0.04698
 68 Sn    0.00000   -0.04059    0.03775
 69 O     0.03294    0.02915   -0.05240
 70 O    -0.03294    0.02915   -0.05240
 71 O     0.00000   -0.00460   -0.03449
 72 N     0.00000   -0.21102   -0.28551
 73 N    -0.00000    0.00695    0.26254
 74 O    -0.00000    0.02313   -0.00439
 75 O    -0.00000    0.06539   -0.02749

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    2.186056   25.390512    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.792787   26.352002    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.411961   27.362660    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.970356   24.451894    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:11:59  -2.65   +inf  -458.045771    3      1      
iter:   2  21:14:05  -3.42  -3.46  -458.030640    4      1      
iter:   3  21:16:11  -3.89  -3.22  -458.038189    4      1      
iter:   4  21:18:17  -3.96  -3.86  -458.035231    3      1      
iter:   5  21:20:23  -4.27  -3.82  -458.036896    3      1      
iter:   6  21:22:29  -4.84  -4.14  -458.036533    2      1      
iter:   7  21:24:35  -5.28  -4.26  -458.036379    2      1      
iter:   8  21:26:41  -5.32  -4.38  -458.036639    3      1      
iter:   9  21:28:43  -5.72  -4.52  -458.036333    2      1      
iter:  10  21:30:48  -6.08  -4.58  -458.036352    2      1      
iter:  11  21:32:54  -6.38  -4.66  -458.036690    2      1      
iter:  12  21:35:00  -6.77  -4.74  -458.036537    2      1      
iter:  13  21:37:05  -6.96  -4.83  -458.036536    2      1      
iter:  14  21:39:12  -7.00  -5.02  -458.036495    2      1      
iter:  15  21:41:18  -7.59  -5.19  -458.036478    2      1      

Converged after 15 iterations.

Dipole moment: (-61.809397, -42.626375, -0.720121) |e|*Ang

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

Kinetic:       +816.651732
Potential:     -771.715903
External:        +0.000000
XC:            -522.575622
Entropy (-ST):   -0.559710
Local:          +19.883170
--------------------------
Free energy:   -458.316333
Extrapolated:  -458.036478

Fermi level: -7.11704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22887    0.16749
  0   322     -7.22182    0.16452
  0   323     -7.11781    0.11154
  0   324     -6.96975    0.04145

  1   321     -7.24218    0.34558
  1   322     -7.22418    0.33105
  1   323     -7.11762    0.22287
  1   324     -6.63427    0.00353



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34015
  1 Sn   -0.00000    0.00137   -2.22504
  2 Sn   -0.00000    0.01376    1.64770
  3 O    -2.39029   -0.00029   -0.77461
  4 O     2.39029   -0.00029   -0.77461
  5 O     0.00000   -0.01517   -0.16670
  6 O     0.00000   -0.01476    0.13560
  7 Sn    0.00000   -0.00251    0.95711
  8 Sn   -0.00000    0.13680    0.51087
  9 O    -0.91689    0.01599   -0.03786
 10 O     0.91689    0.01599   -0.03786
 11 O    -0.00000    0.01856   -0.56863
 12 O    -0.00000    0.00421    0.01051
 13 Sn    0.00000   -0.00025    0.00318
 14 Sn   -0.00000    0.00376    0.01883
 15 O     0.00349    0.00465   -0.00445
 16 O    -0.00349    0.00465   -0.00445
 17 O     0.00000   -0.00070    0.00943
 18 O     0.00000   -0.00737   -0.01476
 19 Sn   -0.00000    0.03202    0.08577
 20 Sn   -0.00000    0.08461   -0.21693
 21 O    -0.04899    0.05793    0.06745
 22 O     0.04899    0.05793    0.06745
 23 O    -0.00000    0.00741   -0.03976
 24 O    -0.00000    0.00003    1.29703
 25 Sn    0.00000   -0.00596   -2.17836
 26 Sn    0.00000   -0.00053    1.62287
 27 O    -2.41249   -0.02533   -0.79459
 28 O     2.41249   -0.02533   -0.79459
 29 O    -0.00000    0.00143   -0.23034
 30 O    -0.00000    0.00169    0.16223
 31 Sn   -0.00000    0.02286    0.98905
 32 Sn    0.00000   -0.02225    0.67226
 33 O    -0.95438    0.03094   -0.09327
 34 O     0.95438    0.03094   -0.09327
 35 O    -0.00000    0.00884   -0.56824
 36 O     0.00000   -0.00313   -0.01176
 37 Sn   -0.00000    0.00536   -0.00297
 38 Sn   -0.00000    0.01991   -0.00208
 39 O     0.00961   -0.00473    0.00121
 40 O    -0.00961   -0.00473    0.00121
 41 O     0.00000   -0.01112    0.02398
 42 O     0.00000   -0.01163   -0.00704
 43 Sn    0.00000   -0.00562    0.03178
 44 Sn    0.00000   -0.00859   -0.09464
 45 O    -0.06342   -0.02792    0.03956
 46 O     0.06342   -0.02792    0.03956
 47 O     0.00000   -0.00814   -0.01709
 48 O     0.00000   -0.00172    1.34104
 49 Sn   -0.00000    0.00460   -2.18000
 50 Sn    0.00000   -0.01338    1.64617
 51 O    -2.41229    0.02553   -0.79426
 52 O     2.41229    0.02553   -0.79426
 53 O    -0.00000    0.01440   -0.16306
 54 O    -0.00000    0.01241    0.13511
 55 Sn    0.00000   -0.02203    0.99224
 56 Sn    0.00000   -0.10476    0.46516
 57 O    -0.96185   -0.03326   -0.08060
 58 O     0.96185   -0.03326   -0.08060
 59 O    -0.00000    0.01085   -0.58179
 60 O     0.00000   -0.00121   -0.00465
 61 Sn   -0.00000    0.01289    0.00061
 62 Sn    0.00000   -0.01424   -0.00232
 63 O    -0.00305   -0.00203    0.00315
 64 O     0.00305   -0.00203    0.00315
 65 O    -0.00000    0.01015    0.02848
 66 O    -0.00000    0.01436   -0.00978
 67 Sn    0.00000   -0.00601    0.04631
 68 Sn    0.00000   -0.04000    0.03848
 69 O     0.03571    0.03170   -0.05545
 70 O    -0.03571    0.03170   -0.05545
 71 O     0.00000   -0.00513   -0.03661
 72 N     0.00000   -0.17192   -0.28503
 73 N     0.00000   -0.01839    0.20672
 74 O    -0.00000    0.01032    0.09909
 75 O    -0.00000    0.05283   -0.00849

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    2.181724   25.386476    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.791353   26.349834    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.415323   27.359629    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.972594   24.451429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:50:37  -3.70   +inf  -458.034561    3      1      
iter:   2  21:52:44  -3.88  -3.11  -458.131560    4      1      
iter:   3  21:54:50  -4.27  -2.86  -458.051761    5      1      
iter:   4  21:56:56  -4.66  -3.31  -458.043611    3      1      
iter:   5  21:59:03  -4.65  -3.56  -458.037068    4      1      
iter:   6  22:01:10  -5.00  -3.88  -458.037748    3      1      
iter:   7  22:03:15  -5.13  -4.13  -458.036219    3      1      
iter:   8  22:05:15  -5.40  -4.06  -458.037170    3      1      
iter:   9  22:07:21  -5.73  -4.39  -458.037350    3      1      
iter:  10  22:09:27  -6.46  -4.43  -458.037427    3      1      
iter:  11  22:11:33  -6.32  -4.51  -458.037257    3      1      
iter:  12  22:13:40  -6.94  -4.65  -458.037141    2      1      
iter:  13  22:15:47  -6.72  -4.77  -458.037168    3      1      
iter:  14  22:17:54  -6.97  -4.82  -458.037049    3      1      
iter:  15  22:20:01  -7.54  -4.97  -458.037113    2      1      

Converged after 15 iterations.

Dipole moment: (-61.809300, -42.627083, -0.718567) |e|*Ang

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

Kinetic:       +816.009284
Potential:     -771.203447
External:        +0.000000
XC:            -522.439461
Entropy (-ST):   -0.559676
Local:          +19.876349
--------------------------
Free energy:   -458.316951
Extrapolated:  -458.037113

Fermi level: -7.11568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22738    0.16743
  0   322     -7.22064    0.16460
  0   323     -7.11636    0.11149
  0   324     -6.96859    0.04151

  1   321     -7.24069    0.34547
  1   322     -7.22300    0.33121
  1   323     -7.11617    0.22277
  1   324     -6.63314    0.00354



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34083
  1 Sn   -0.00000    0.00137   -2.22505
  2 Sn   -0.00000    0.01376    1.64833
  3 O    -2.38987   -0.00029   -0.77393
  4 O     2.38987   -0.00029   -0.77393
  5 O     0.00000   -0.01516   -0.16656
  6 O     0.00000   -0.01476    0.13566
  7 Sn    0.00000   -0.00250    0.95742
  8 Sn   -0.00000    0.13679    0.51117
  9 O    -0.91690    0.01599   -0.03777
 10 O     0.91690    0.01599   -0.03777
 11 O    -0.00000    0.01856   -0.56874
 12 O    -0.00000    0.00420    0.01041
 13 Sn    0.00000   -0.00031    0.00309
 14 Sn   -0.00000    0.00378    0.01881
 15 O     0.00348    0.00463   -0.00452
 16 O    -0.00348    0.00463   -0.00452
 17 O     0.00000   -0.00066    0.00903
 18 O     0.00000   -0.00738   -0.01571
 19 Sn   -0.00000    0.03178    0.08674
 20 Sn   -0.00000    0.08354   -0.21303
 21 O    -0.04878    0.05794    0.06671
 22 O     0.04878    0.05794    0.06671
 23 O    -0.00000    0.00789   -0.03740
 24 O    -0.00000    0.00003    1.29772
 25 Sn    0.00000   -0.00596   -2.17837
 26 Sn    0.00000   -0.00053    1.62349
 27 O    -2.41206   -0.02534   -0.79390
 28 O     2.41206   -0.02534   -0.79390
 29 O    -0.00000    0.00142   -0.23019
 30 O    -0.00000    0.00169    0.16228
 31 Sn   -0.00000    0.02286    0.98938
 32 Sn    0.00000   -0.02224    0.67253
 33 O    -0.95439    0.03093   -0.09318
 34 O     0.95439    0.03093   -0.09318
 35 O    -0.00000    0.00884   -0.56835
 36 O     0.00000   -0.00314   -0.01190
 37 Sn   -0.00000    0.00536   -0.00290
 38 Sn   -0.00000    0.01992   -0.00215
 39 O     0.00961   -0.00472    0.00117
 40 O    -0.00961   -0.00472    0.00117
 41 O     0.00000   -0.01111    0.02375
 42 O     0.00000   -0.01157   -0.00765
 43 Sn    0.00000   -0.00526    0.03328
 44 Sn    0.00000   -0.00992   -0.10018
 45 O    -0.06392   -0.02724    0.03954
 46 O     0.06392   -0.02724    0.03954
 47 O     0.00000   -0.00874   -0.01620
 48 O     0.00000   -0.00172    1.34172
 49 Sn   -0.00000    0.00460   -2.18001
 50 Sn    0.00000   -0.01338    1.64680
 51 O    -2.41187    0.02554   -0.79357
 52 O     2.41187    0.02554   -0.79357
 53 O    -0.00000    0.01439   -0.16292
 54 O    -0.00000    0.01241    0.13517
 55 Sn    0.00000   -0.02203    0.99258
 56 Sn    0.00000   -0.10476    0.46547
 57 O    -0.96186   -0.03326   -0.08051
 58 O     0.96186   -0.03326   -0.08051
 59 O    -0.00000    0.01086   -0.58189
 60 O     0.00000   -0.00120   -0.00475
 61 Sn   -0.00000    0.01296    0.00056
 62 Sn    0.00000   -0.01428   -0.00247
 63 O    -0.00306   -0.00202    0.00312
 64 O     0.00306   -0.00202    0.00312
 65 O    -0.00000    0.01011    0.02822
 66 O    -0.00000    0.01431   -0.01056
 67 Sn    0.00000   -0.00604    0.04572
 68 Sn    0.00000   -0.03952    0.03947
 69 O     0.03742    0.03282   -0.05805
 70 O    -0.03742    0.03282   -0.05805
 71 O     0.00000   -0.00495   -0.03587
 72 N     0.00000   -0.02026    0.04511
 73 N     0.00000   -0.08548    0.04256
 74 O     0.00000   -0.06688   -0.03839
 75 O    -0.00000    0.03617    0.00615

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    2.176195   25.384322    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.786896   26.348242    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.414229   27.357112    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.976789   24.451535    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:56  -3.73   +inf  -458.032120    3      1      
iter:   2  22:29:01  -4.19  -3.38  -458.077433    4      1      
iter:   3  22:31:07  -4.64  -3.10  -458.041345    4      1      
iter:   4  22:33:12  -5.12  -3.71  -458.039044    3      1      
iter:   5  22:35:19  -5.08  -3.98  -458.037326    3      1      
iter:   6  22:37:18  -5.34  -4.24  -458.037574    2      1      
iter:   7  22:39:23  -5.88  -4.48  -458.037478    3      1      
iter:   8  22:41:29  -6.16  -4.61  -458.037689    3      1      
iter:   9  22:43:35  -6.38  -4.69  -458.037530    3      1      
iter:  10  22:45:41  -6.98  -4.77  -458.037547    2      1      
iter:  11  22:47:47  -6.94  -4.87  -458.037601    3      1      
iter:  12  22:49:52  -7.18  -4.88  -458.037425    2      1      
iter:  13  22:51:59  -7.61  -4.98  -458.037461    2      1      

Converged after 13 iterations.

Dipole moment: (-61.809331, -42.626619, -0.720952) |e|*Ang

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

Kinetic:       +815.763477
Potential:     -771.018793
External:        +0.000000
XC:            -522.381615
Entropy (-ST):   -0.559747
Local:          +19.879343
--------------------------
Free energy:   -458.317335
Extrapolated:  -458.037461

Fermi level: -7.11762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22938    0.16745
  0   322     -7.22315    0.16484
  0   323     -7.11805    0.11134
  0   324     -6.97053    0.04151

  1   321     -7.24262    0.34546
  1   322     -7.22552    0.33168
  1   323     -7.11786    0.22248
  1   324     -6.63510    0.00354



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34049
  1 Sn   -0.00000    0.00137   -2.22510
  2 Sn   -0.00000    0.01376    1.64799
  3 O    -2.38988   -0.00029   -0.77391
  4 O     2.38988   -0.00029   -0.77391
  5 O     0.00000   -0.01517   -0.16633
  6 O     0.00000   -0.01476    0.13578
  7 Sn    0.00000   -0.00250    0.95732
  8 Sn   -0.00000    0.13679    0.51115
  9 O    -0.91688    0.01599   -0.03775
 10 O     0.91688    0.01599   -0.03775
 11 O    -0.00000    0.01857   -0.56861
 12 O    -0.00000    0.00421    0.01052
 13 Sn    0.00000   -0.00025    0.00309
 14 Sn   -0.00000    0.00374    0.01874
 15 O     0.00347    0.00459   -0.00453
 16 O    -0.00347    0.00459   -0.00453
 17 O     0.00000   -0.00060    0.00892
 18 O     0.00000   -0.00722   -0.01577
 19 Sn   -0.00000    0.03193    0.08628
 20 Sn   -0.00000    0.08240   -0.21389
 21 O    -0.04863    0.05775    0.06626
 22 O     0.04863    0.05775    0.06626
 23 O    -0.00000    0.00814   -0.03867
 24 O    -0.00000    0.00003    1.29737
 25 Sn    0.00000   -0.00596   -2.17842
 26 Sn    0.00000   -0.00053    1.62316
 27 O    -2.41208   -0.02534   -0.79389
 28 O     2.41208   -0.02534   -0.79389
 29 O    -0.00000    0.00142   -0.22996
 30 O    -0.00000    0.00169    0.16242
 31 Sn   -0.00000    0.02286    0.98925
 32 Sn    0.00000   -0.02224    0.67252
 33 O    -0.95437    0.03094   -0.09315
 34 O     0.95437    0.03094   -0.09315
 35 O    -0.00000    0.00884   -0.56821
 36 O     0.00000   -0.00312   -0.01172
 37 Sn   -0.00000    0.00530   -0.00319
 38 Sn   -0.00000    0.01993   -0.00240
 39 O     0.00960   -0.00467    0.00114
 40 O    -0.00960   -0.00467    0.00114
 41 O     0.00000   -0.01104    0.02382
 42 O     0.00000   -0.01164   -0.00786
 43 Sn    0.00000   -0.00531    0.03255
 44 Sn    0.00000   -0.01025   -0.09567
 45 O    -0.06555   -0.02551    0.04135
 46 O     0.06555   -0.02551    0.04135
 47 O     0.00000   -0.00903   -0.01683
 48 O     0.00000   -0.00172    1.34138
 49 Sn   -0.00000    0.00460   -2.18006
 50 Sn    0.00000   -0.01338    1.64646
 51 O    -2.41188    0.02554   -0.79355
 52 O     2.41188    0.02554   -0.79355
 53 O    -0.00000    0.01440   -0.16268
 54 O    -0.00000    0.01241    0.13529
 55 Sn    0.00000   -0.02203    0.99247
 56 Sn    0.00000   -0.10476    0.46544
 57 O    -0.96183   -0.03327   -0.08048
 58 O     0.96183   -0.03327   -0.08048
 59 O    -0.00000    0.01085   -0.58176
 60 O     0.00000   -0.00122   -0.00467
 61 Sn   -0.00000    0.01298    0.00040
 62 Sn    0.00000   -0.01424   -0.00277
 63 O    -0.00307   -0.00203    0.00313
 64 O     0.00307   -0.00203    0.00313
 65 O    -0.00000    0.00997    0.02805
 66 O    -0.00000    0.01417   -0.01077
 67 Sn    0.00000   -0.00593    0.04637
 68 Sn    0.00000   -0.03920    0.04023
 69 O     0.03927    0.03422   -0.06009
 70 O    -0.03927    0.03422   -0.06009
 71 O     0.00000   -0.00495   -0.03653
 72 N    -0.00000    0.03802    0.16648
 73 N     0.00000   -0.07844    0.01775
 74 O     0.00000   -0.11961   -0.09992
 75 O    -0.00000    0.00902    0.01083

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    2.180153   25.384170    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.780248   26.353872    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.398791   27.367479    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.981266   24.451755    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:58  -2.97   +inf  -458.045966    3      1      
iter:   2  23:00:04  -3.78  -3.55  -458.032675    4      1      
iter:   3  23:02:11  -4.27  -3.29  -458.039256    4      1      
iter:   4  23:04:18  -4.69  -4.02  -458.039332    3      1      
iter:   5  23:06:24  -4.80  -4.16  -458.038720    3      1      
iter:   6  23:08:29  -4.86  -4.15  -458.039579    3      1      
iter:   7  23:10:28  -5.22  -4.27  -458.039238    3      1      
iter:   8  23:12:34  -5.57  -4.44  -458.039112    2      1      
iter:   9  23:14:39  -5.98  -4.62  -458.038980    2      1      
iter:  10  23:16:45  -6.35  -4.70  -458.039004    2      1      
iter:  11  23:18:51  -6.87  -4.78  -458.039234    2      1      
