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

User:   hao@node488.cluster
Date:   Fri Dec  3 21:10:23 2021
Arch:   x86_64
Pid:    2367
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Sn as LCAO basis

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: -4135543.965922

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: 158.72 MiB
  Calculator: 1255.98 MiB
    Density: 78.06 MiB
      Arrays: 18.98 MiB
      Localized functions: 51.85 MiB
      Mixer: 7.23 MiB
    Hamiltonian: 16.19 MiB
      Arrays: 12.41 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.78 MiB
    Wavefunctions: 1161.73 MiB
      Arrays psit_nG: 560.97 MiB
      Eigensolver: 591.18 MiB
      Projections: 1.62 MiB
      Projectors: 7.96 MiB

Total number of cores used: 16
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 4

Number of atoms: 75
Number of atomic orbitals: 420
Number of bands in calculation: 388
Bands to converge: occupied states only
Number of valence electrons: 640

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          O          Sn            
           SnO  OO     O           
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
        O Sn O   O   O             
             O    Sn   O           
        Sn         O Sn            
          OSn  Sn   O  O           
             O   O Sn              
        OSn   O      O             
          O  Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn         O             
             O   OSn   O           
        Sn         O               
                                   
           O   SnO  O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.505870   24.434666    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.490581   26.092765    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.174872   27.152143    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:14:09  +1.06   +inf  -527.117108    2      1      
iter:   2  21:17:06  -0.11  -0.88  -506.533679    5      1      
iter:   3  21:20:04  -0.10  -0.94  -480.238048    35     1      
iter:   4  21:23:02  +0.05  -1.04  -458.372169    36     1      
iter:   5  21:25:59  -0.91  -1.26  -455.363942    36     1      
iter:   6  21:28:56  -0.99  -1.30  -454.495068    3      1      
iter:   7  21:31:54  -1.33  -1.34  -453.355513    33     1      
iter:   8  21:34:51  -1.39  -1.40  -454.133165    4      1      
iter:   9  21:37:49  -2.45  -1.43  -453.110234    34     1      
iter:  10  21:40:47  -1.94  -1.46  -453.760919    34     1      
iter:  11  21:43:44  -1.42  -1.67  -454.008415    5      1      
iter:  12  21:46:41  -2.27  -1.95  -453.803101    4      1      
iter:  13  21:49:39  -2.39  -1.99  -453.687579    5      1      
iter:  14  21:52:37  -2.23  -2.03  -453.787833    3      1      
iter:  15  21:55:35  -2.88  -1.99  -453.472630    3      1      
iter:  16  21:58:31  -2.85  -2.11  -453.329072    4      1      
iter:  17  22:01:29  -2.10  -2.19  -453.167134    5      1      
iter:  18  22:04:26  -2.21  -2.31  -453.155331    4      1      
iter:  19  22:07:22  -2.68  -2.30  -453.155197    3      1      
iter:  20  22:10:20  -3.75  -2.33  -453.157247    3      1      
iter:  21  22:13:16  -2.88  -2.39  -453.211795    4      1      
iter:  22  22:16:13  -3.67  -2.77  -453.205927    3      1      
iter:  23  22:19:11  -3.24  -2.86  -453.193036    3      1      
iter:  24  22:22:08  -4.15  -3.21  -453.189886    3      1      
iter:  25  22:25:05  -3.99  -3.32  -453.185553    3      1      
iter:  26  22:28:02  -4.59  -3.40  -453.186901    2      1      
iter:  27  22:30:59  -4.73  -3.54  -453.185716    3      1      
iter:  28  22:33:56  -5.43  -3.65  -453.186340    2      1      
iter:  29  22:36:53  -5.04  -3.67  -453.186491    3      1      
iter:  30  22:39:49  -5.09  -3.67  -453.186059    3      1      
iter:  31  22:42:46  -5.21  -3.84  -453.187389    3      1      
iter:  32  22:45:43  -5.90  -4.06  -453.186758    2      1      
iter:  33  22:48:39  -6.02  -4.15  -453.186750    2      1      
iter:  34  22:51:37  -6.47  -4.24  -453.186903    2      1      
iter:  35  22:54:34  -6.91  -4.32  -453.186670    2      1      
iter:  36  22:57:32  -6.58  -4.33  -453.186780    2      1      
iter:  37  23:00:29  -7.28  -4.56  -453.186779    2      1      
iter:  38  23:03:27  -7.09  -4.60  -453.186737    2      1      
iter:  39  23:06:24  -6.87  -4.70  -453.186818    2      1      
iter:  40  23:09:21  -7.36  -4.65  -453.186753    2      1      
iter:  41  23:12:18  -7.41  -4.78  -453.186784    2      1      

Converged after 41 iterations.

Dipole moment: (-61.815705, -26.223150, -0.918304) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.007268
Potential:     -766.767211
External:        +0.000000
XC:            -515.496965
Entropy (-ST):   -0.556441
Local:          +19.348344
--------------------------
Free energy:   -453.465005
Extrapolated:  -453.186784

Fermi level: -7.28155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40270    0.17123
  0   319     -7.39269    0.16720
  0   320     -7.27418    0.10701
  0   321     -7.13389    0.04132

  1   318     -7.41318    0.35047
  1   319     -7.39543    0.33665
  1   320     -7.27417    0.21402
  1   321     -6.79750    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34174
  1 Sn   -0.00000    0.00682   -2.22147
  2 Sn   -0.00000    0.01061    1.65488
  3 O    -2.38928   -0.00256   -0.77505
  4 O     2.38928   -0.00256   -0.77505
  5 O     0.00000   -0.00895   -0.17613
  6 O     0.00000   -0.00472    0.11758
  7 Sn   -0.00000    0.02836    0.98006
  8 Sn   -0.00000    0.02327    0.62300
  9 O    -0.90319    0.02991   -0.07986
 10 O     0.90319    0.02991   -0.07986
 11 O     0.00000   -0.01683   -0.44896
 12 O     0.00000   -0.00392   -0.00075
 13 Sn    0.00000   -0.00039   -0.00476
 14 Sn   -0.00000    0.00131   -0.01946
 15 O     0.00360   -0.00979   -0.00591
 16 O    -0.00360   -0.00979   -0.00591
 17 O     0.00000   -0.01105    0.04114
 18 O    -0.00000    0.01183   -0.01840
 19 Sn    0.00000   -0.01142    0.05623
 20 Sn   -0.00000    0.03973    0.05630
 21 O     0.01329   -0.04770   -0.05154
 22 O    -0.01329   -0.04770   -0.05154
 23 O    -0.00000    0.03965   -0.03409
 24 O    -0.00000    0.00041    1.30575
 25 Sn    0.00000   -0.01737   -2.18238
 26 Sn    0.00000   -0.00326    1.60351
 27 O    -2.41160   -0.02038   -0.79272
 28 O     2.41160   -0.02038   -0.79272
 29 O    -0.00000    0.00727   -0.21295
 30 O    -0.00000    0.01198    0.18364
 31 Sn    0.00000   -0.04190    0.99074
 32 Sn    0.00000   -0.12375    0.39481
 33 O    -0.95751   -0.03527   -0.08904
 34 O     0.95751   -0.03527   -0.08904
 35 O     0.00000   -0.04252   -0.65398
 36 O    -0.00000    0.00795    0.03529
 37 Sn    0.00000   -0.00373   -0.01399
 38 Sn    0.00000   -0.03274    0.00676
 39 O     0.01801    0.00107    0.01354
 40 O    -0.01801    0.00107    0.01354
 41 O     0.00000   -0.00745    0.02405
 42 O    -0.00000    0.01261   -0.03954
 43 Sn   -0.00000    0.01541    0.06582
 44 Sn   -0.00000    0.00871   -0.22302
 45 O    -0.04870   -0.01438    0.09488
 46 O     0.04870   -0.01438    0.09488
 47 O     0.00000   -0.01741   -0.04536
 48 O     0.00000   -0.00243    1.34603
 49 Sn   -0.00000    0.01052   -2.19102
 50 Sn    0.00000   -0.00722    1.64074
 51 O    -2.41138    0.02303   -0.79031
 52 O     2.41138    0.02303   -0.79031
 53 O    -0.00000    0.00077   -0.15975
 54 O     0.00000   -0.00711    0.13552
 55 Sn   -0.00000    0.01465    0.98345
 56 Sn   -0.00000    0.08662    0.39731
 57 O    -0.98768   -0.01395   -0.03217
 58 O     0.98768   -0.01395   -0.03217
 59 O    -0.00000    0.02193   -0.54901
 60 O     0.00000   -0.02605    0.04556
 61 Sn   -0.00000    0.02441   -0.02589
 62 Sn   -0.00000    0.02149   -0.01344
 63 O     0.00785    0.01012   -0.00094
 64 O    -0.00785    0.01012   -0.00094
 65 O     0.00000   -0.00651   -0.00594
 66 O     0.00000   -0.01805   -0.03921
 67 Sn    0.00000   -0.02031    0.05973
 68 Sn   -0.00000    0.04740    0.06232
 69 O    -0.02336   -0.05729    0.04165
 70 O     0.02336   -0.05729    0.04165
 71 O     0.00000   -0.01362   -0.03219
 72 O    -0.00000    0.08591    0.00350
 73 N     0.00000   -0.01830    0.13309
 74 N    -0.00000    0.07330   -0.11190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.507143   24.434715    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.490077   26.094904    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.175589   27.150743    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:24:43  -4.24   +inf  -453.205078    4      1      
iter:   2  23:27:40  -4.32  -3.29  -453.189072    4      1      
iter:   3  23:30:37  -4.49  -2.96  -453.187111    4      1      
iter:   4  23:33:36  -5.14  -3.83  -453.185616    3      1      
iter:   5  23:36:34  -5.42  -3.78  -453.185973    3      1      
iter:   6  23:39:31  -5.46  -3.93  -453.186397    3      1      
iter:   7  23:42:28  -5.31  -4.23  -453.186424    3      1      
iter:   8  23:45:26  -5.22  -4.39  -453.186459    3      1      
iter:   9  23:48:23  -6.38  -4.41  -453.186259    3      1      
iter:  10  23:51:20  -6.61  -4.50  -453.186317    3      1      
iter:  11  23:54:18  -6.73  -4.55  -453.186565    3      1      
iter:  12  23:57:15  -6.61  -4.58  -453.186243    2      1      
iter:  13  00:00:11  -7.05  -4.72  -453.186316    3      1      
iter:  14  00:03:07  -6.89  -4.81  -453.186429    3      1      
iter:  15  00:06:04  -7.11  -4.93  -453.186433    3      1      
iter:  16  00:09:02  -7.39  -5.10  -453.186352    2      1      
iter:  17  00:11:59  -8.15  -5.23  -453.186359    2      1      

Converged after 17 iterations.

Dipole moment: (-61.815843, -26.223271, -0.919617) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.478696
Potential:     -767.095379
External:        +0.000000
XC:            -515.628704
Entropy (-ST):   -0.556528
Local:          +19.337292
--------------------------
Free energy:   -453.464623
Extrapolated:  -453.186359

Fermi level: -7.28290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40407    0.17125
  0   319     -7.39405    0.16721
  0   320     -7.27557    0.10704
  0   321     -7.13502    0.04125

  1   318     -7.41456    0.35050
  1   319     -7.39680    0.33667
  1   320     -7.27556    0.21408
  1   321     -6.79861    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34037
  1 Sn   -0.00000    0.00681   -2.22326
  2 Sn   -0.00000    0.01061    1.65333
  3 O    -2.39036   -0.00256   -0.77585
  4 O     2.39036   -0.00256   -0.77585
  5 O     0.00000   -0.00897   -0.17579
  6 O     0.00000   -0.00473    0.11762
  7 Sn   -0.00000    0.02836    0.97979
  8 Sn   -0.00000    0.02326    0.62260
  9 O    -0.90327    0.02990   -0.07996
 10 O     0.90327    0.02990   -0.07996
 11 O     0.00000   -0.01683   -0.44903
 12 O     0.00000   -0.00392   -0.00072
 13 Sn    0.00000   -0.00033   -0.00457
 14 Sn   -0.00000    0.00129   -0.01937
 15 O     0.00340   -0.00977   -0.00585
 16 O    -0.00340   -0.00977   -0.00585
 17 O     0.00000   -0.01098    0.04092
 18 O    -0.00000    0.01194   -0.01854
 19 Sn    0.00000   -0.01186    0.05866
 20 Sn   -0.00000    0.03934    0.05998
 21 O     0.01273   -0.04786   -0.04935
 22 O    -0.01273   -0.04786   -0.04935
 23 O    -0.00000    0.03991   -0.03344
 24 O    -0.00000    0.00041    1.30440
 25 Sn    0.00000   -0.01737   -2.18416
 26 Sn    0.00000   -0.00326    1.60199
 27 O    -2.41265   -0.02039   -0.79350
 28 O     2.41265   -0.02039   -0.79350
 29 O    -0.00000    0.00727   -0.21263
 30 O    -0.00000    0.01197    0.18369
 31 Sn    0.00000   -0.04190    0.99047
 32 Sn    0.00000   -0.12374    0.39447
 33 O    -0.95757   -0.03524   -0.08914
 34 O     0.95757   -0.03524   -0.08914
 35 O     0.00000   -0.04252   -0.65411
 36 O    -0.00000    0.00793    0.03520
 37 Sn    0.00000   -0.00389   -0.01378
 38 Sn    0.00000   -0.03271    0.00711
 39 O     0.01784    0.00106    0.01364
 40 O    -0.01784    0.00106    0.01364
 41 O     0.00000   -0.00740    0.02421
 42 O    -0.00000    0.01256   -0.03918
 43 Sn   -0.00000    0.01649    0.06868
 44 Sn   -0.00000    0.00837   -0.22148
 45 O    -0.04878   -0.01337    0.09639
 46 O     0.04878   -0.01337    0.09639
 47 O     0.00000   -0.01735   -0.04504
 48 O     0.00000   -0.00245    1.34467
 49 Sn   -0.00000    0.01053   -2.19280
 50 Sn    0.00000   -0.00721    1.63919
 51 O    -2.41244    0.02303   -0.79111
 52 O     2.41244    0.02303   -0.79111
 53 O    -0.00000    0.00080   -0.15940
 54 O     0.00000   -0.00709    0.13556
 55 Sn   -0.00000    0.01466    0.98317
 56 Sn   -0.00000    0.08662    0.39698
 57 O    -0.98776   -0.01396   -0.03226
 58 O     0.98776   -0.01396   -0.03226
 59 O    -0.00000    0.02193   -0.54911
 60 O     0.00000   -0.02605    0.04546
 61 Sn   -0.00000    0.02450   -0.02571
 62 Sn   -0.00000    0.02148   -0.01332
 63 O     0.00768    0.01010   -0.00085
 64 O    -0.00768    0.01010   -0.00085
 65 O     0.00000   -0.00661   -0.00596
 66 O     0.00000   -0.01808   -0.03876
 67 Sn    0.00000   -0.02102    0.06232
 68 Sn   -0.00000    0.04738    0.06492
 69 O    -0.02380   -0.05756    0.04340
 70 O     0.02380   -0.05756    0.04340
 71 O     0.00000   -0.01382   -0.03210
 72 O    -0.00000    0.08634    0.00243
 73 N    -0.00000    0.13390   -0.38630
 74 N     0.00000   -0.08500    0.41085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.508653   24.434765    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.490464   26.094001    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.175339   27.152596    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:09  -4.43   +inf  -453.182094    4      1      
iter:   2  00:26:06  -4.27  -3.26  -453.245467    4      1      
iter:   3  00:29:04  -4.61  -2.99  -453.195211    4      1      
iter:   4  00:32:02  -4.98  -3.48  -453.190337    3      1      
iter:   5  00:34:59  -5.04  -3.78  -453.187004    3      1      
iter:   6  00:37:56  -5.74  -4.13  -453.187813    2      1      
iter:   7  00:40:54  -5.80  -4.31  -453.186882    3      1      
iter:   8  00:43:51  -5.66  -4.42  -453.187145    3      1      
iter:   9  00:46:49  -5.83  -4.62  -453.187131    3      1      
iter:  10  00:49:47  -6.69  -4.61  -453.187243    2      1      
iter:  11  00:52:44  -6.71  -4.72  -453.187132    3      1      
iter:  12  00:55:41  -6.58  -4.86  -453.186985    3      1      
iter:  13  00:58:38  -7.33  -4.94  -453.187103    2      1      
iter:  14  01:01:35  -7.34  -4.99  -453.186964    3      1      
iter:  15  01:04:32  -7.36  -5.08  -453.187067    2      1      
iter:  16  01:07:29  -7.86  -5.30  -453.187054    2      1      

Converged after 16 iterations.

Dipole moment: (-61.815745, -26.223314, -0.917475) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.020402
Potential:     -766.725735
External:        +0.000000
XC:            -515.538235
Entropy (-ST):   -0.556566
Local:          +19.334797
--------------------------
Free energy:   -453.465337
Extrapolated:  -453.187054

Fermi level: -7.28105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40214    0.17121
  0   319     -7.39223    0.16722
  0   320     -7.27370    0.10703
  0   321     -7.13320    0.04126

  1   318     -7.41267    0.35047
  1   319     -7.39498    0.33669
  1   320     -7.27369    0.21405
  1   321     -6.79682    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34165
  1 Sn   -0.00000    0.00682   -2.22212
  2 Sn   -0.00000    0.01061    1.65584
  3 O    -2.39013   -0.00257   -0.77469
  4 O     2.39013   -0.00257   -0.77469
  5 O     0.00000   -0.00896   -0.17568
  6 O     0.00000   -0.00473    0.11770
  7 Sn   -0.00000    0.02835    0.98024
  8 Sn   -0.00000    0.02326    0.62265
  9 O    -0.90326    0.02990   -0.07976
 10 O     0.90326    0.02990   -0.07976
 11 O     0.00000   -0.01683   -0.44915
 12 O     0.00000   -0.00393   -0.00070
 13 Sn    0.00000   -0.00033   -0.00460
 14 Sn   -0.00000    0.00125   -0.01907
 15 O     0.00338   -0.00976   -0.00597
 16 O    -0.00338   -0.00976   -0.00597
 17 O     0.00000   -0.01092    0.04101
 18 O    -0.00000    0.01199   -0.01848
 19 Sn    0.00000   -0.01139    0.05498
 20 Sn   -0.00000    0.03870    0.05372
 21 O     0.01239   -0.04692   -0.05104
 22 O    -0.01239   -0.04692   -0.05104
 23 O    -0.00000    0.03899   -0.03590
 24 O    -0.00000    0.00041    1.30569
 25 Sn    0.00000   -0.01738   -2.18303
 26 Sn    0.00000   -0.00326    1.60450
 27 O    -2.41242   -0.02039   -0.79234
 28 O     2.41242   -0.02039   -0.79234
 29 O    -0.00000    0.00727   -0.21252
 30 O    -0.00000    0.01196    0.18376
 31 Sn    0.00000   -0.04190    0.99091
 32 Sn    0.00000   -0.12372    0.39451
 33 O    -0.95755   -0.03524   -0.08893
 34 O     0.95755   -0.03524   -0.08893
 35 O     0.00000   -0.04252   -0.65421
 36 O    -0.00000    0.00794    0.03529
 37 Sn    0.00000   -0.00390   -0.01388
 38 Sn    0.00000   -0.03271    0.00712
 39 O     0.01782    0.00107    0.01352
 40 O    -0.01782    0.00107    0.01352
 41 O     0.00000   -0.00741    0.02427
 42 O    -0.00000    0.01266   -0.03969
 43 Sn   -0.00000    0.01515    0.06478
 44 Sn   -0.00000    0.00827   -0.22424
 45 O    -0.04770   -0.01380    0.09263
 46 O     0.04770   -0.01380    0.09263
 47 O     0.00000   -0.01715   -0.04626
 48 O     0.00000   -0.00244    1.34596
 49 Sn   -0.00000    0.01053   -2.19166
 50 Sn    0.00000   -0.00721    1.64170
 51 O    -2.41221    0.02304   -0.78994
 52 O     2.41221    0.02304   -0.78994
 53 O    -0.00000    0.00079   -0.15929
 54 O     0.00000   -0.00709    0.13563
 55 Sn   -0.00000    0.01466    0.98365
 56 Sn   -0.00000    0.08660    0.39703
 57 O    -0.98776   -0.01396   -0.03204
 58 O     0.98776   -0.01396   -0.03204
 59 O    -0.00000    0.02192   -0.54921
 60 O     0.00000   -0.02606    0.04550
 61 Sn   -0.00000    0.02451   -0.02594
 62 Sn   -0.00000    0.02151   -0.01305
 63 O     0.00767    0.01008   -0.00099
 64 O    -0.00767    0.01008   -0.00099
 65 O     0.00000   -0.00668   -0.00587
 66 O     0.00000   -0.01826   -0.03887
 67 Sn    0.00000   -0.01995    0.05830
 68 Sn   -0.00000    0.04745    0.05970
 69 O    -0.02312   -0.05694    0.04038
 70 O     0.02312   -0.05694    0.04038
 71 O     0.00000   -0.01319   -0.03411
 72 O    -0.00000    0.08746    0.00550
 73 N    -0.00000    0.01897    0.00888
 74 N    -0.00000    0.03855    0.00570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.511381   24.434896    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.490631   26.094176    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.175452   27.154028    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:19:24  -4.73   +inf  -453.183235    3      1      
iter:   2  01:22:21  -4.80  -3.64  -453.206395    4      1      
iter:   3  01:25:18  -5.23  -3.34  -453.189147    4      1      
iter:   4  01:28:15  -5.69  -3.96  -453.188021    3      1      
iter:   5  01:31:12  -5.82  -4.26  -453.187245    3      1      
iter:   6  01:34:09  -6.39  -4.64  -453.187700    2      1      
iter:   7  01:37:05  -6.50  -4.48  -453.187178    3      1      
iter:   8  01:40:03  -6.46  -4.93  -453.187312    3      1      
iter:   9  01:43:01  -6.80  -4.91  -453.187201    3      1      
iter:  10  01:45:58  -7.30  -4.94  -453.187220    3      1      
iter:  11  01:48:55  -7.32  -5.13  -453.187192    3      1      
iter:  12  01:51:52  -7.62  -5.20  -453.187211    3      1      

Converged after 12 iterations.

Dipole moment: (-61.815753, -26.223603, -0.917633) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.801613
Potential:     -766.548169
External:        +0.000000
XC:            -515.496816
Entropy (-ST):   -0.556553
Local:          +19.334438
--------------------------
Free energy:   -453.465487
Extrapolated:  -453.187211

Fermi level: -7.28115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40216    0.17118
  0   319     -7.39230    0.16720
  0   320     -7.27374    0.10700
  0   321     -7.13339    0.04128

  1   318     -7.41270    0.35042
  1   319     -7.39507    0.33668
  1   320     -7.27373    0.21398
  1   321     -6.79701    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34134
  1 Sn   -0.00000    0.00682   -2.22248
  2 Sn   -0.00000    0.01061    1.65521
  3 O    -2.38987   -0.00257   -0.77496
  4 O     2.38987   -0.00257   -0.77496
  5 O     0.00000   -0.00897   -0.17592
  6 O     0.00000   -0.00473    0.11752
  7 Sn   -0.00000    0.02835    0.98031
  8 Sn   -0.00000    0.02325    0.62281
  9 O    -0.90330    0.02990   -0.07987
 10 O     0.90330    0.02990   -0.07987
 11 O     0.00000   -0.01683   -0.44923
 12 O     0.00000   -0.00391   -0.00080
 13 Sn    0.00000   -0.00034   -0.00452
 14 Sn   -0.00000    0.00121   -0.01911
 15 O     0.00335   -0.00973   -0.00594
 16 O    -0.00335   -0.00973   -0.00594
 17 O     0.00000   -0.01085    0.04088
 18 O    -0.00000    0.01200   -0.01859
 19 Sn    0.00000   -0.01157    0.05614
 20 Sn   -0.00000    0.03770    0.05587
 21 O     0.01129   -0.04618   -0.04906
 22 O    -0.01129   -0.04618   -0.04906
 23 O    -0.00000    0.03919   -0.03360
 24 O    -0.00000    0.00041    1.30537
 25 Sn    0.00000   -0.01737   -2.18340
 26 Sn    0.00000   -0.00326    1.60386
 27 O    -2.41216   -0.02039   -0.79261
 28 O     2.41216   -0.02039   -0.79261
 29 O    -0.00000    0.00727   -0.21274
 30 O    -0.00000    0.01197    0.18359
 31 Sn    0.00000   -0.04190    0.99098
 32 Sn    0.00000   -0.12373    0.39467
 33 O    -0.95760   -0.03524   -0.08905
 34 O     0.95760   -0.03524   -0.08905
 35 O     0.00000   -0.04252   -0.65430
 36 O    -0.00000    0.00793    0.03521
 37 Sn    0.00000   -0.00396   -0.01390
 38 Sn    0.00000   -0.03269    0.00697
 39 O     0.01777    0.00108    0.01356
 40 O    -0.01777    0.00108    0.01356
 41 O     0.00000   -0.00743    0.02411
 42 O    -0.00000    0.01263   -0.03984
 43 Sn   -0.00000    0.01549    0.06709
 44 Sn   -0.00000    0.00800   -0.22123
 45 O    -0.04670   -0.01241    0.09261
 46 O     0.04670   -0.01241    0.09261
 47 O     0.00000   -0.01713   -0.04387
 48 O     0.00000   -0.00245    1.34563
 49 Sn   -0.00000    0.01053   -2.19203
 50 Sn    0.00000   -0.00721    1.64107
 51 O    -2.41194    0.02304   -0.79021
 52 O     2.41194    0.02304   -0.79021
 53 O    -0.00000    0.00079   -0.15951
 54 O     0.00000   -0.00709    0.13545
 55 Sn   -0.00000    0.01466    0.98370
 56 Sn   -0.00000    0.08661    0.39720
 57 O    -0.98780   -0.01396   -0.03216
 58 O     0.98780   -0.01396   -0.03216
 59 O    -0.00000    0.02192   -0.54930
 60 O     0.00000   -0.02607    0.04541
 61 Sn   -0.00000    0.02460   -0.02590
 62 Sn   -0.00000    0.02153   -0.01296
 63 O     0.00763    0.01004   -0.00096
 64 O    -0.00763    0.01004   -0.00096
 65 O     0.00000   -0.00676   -0.00603
 66 O     0.00000   -0.01831   -0.03899
 67 Sn    0.00000   -0.02006    0.06045
 68 Sn   -0.00000    0.04769    0.06199
 69 O    -0.02331   -0.05719    0.04166
 70 O     0.02331   -0.05719    0.04166
 71 O     0.00000   -0.01341   -0.03200
 72 O    -0.00000    0.08959    0.01047
 73 N     0.00000   -0.02881    0.16881
 74 N    -0.00000    0.08907   -0.16393

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.519884   24.435356    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.490815   26.095801    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.176129   27.157324    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:20  -3.88   +inf  -453.182208    3      1      
iter:   2  02:27:17  -4.25  -3.44  -453.222391    4      1      
iter:   3  02:30:14  -4.85  -3.15  -453.191278    4      1      
iter:   4  02:33:11  -5.26  -3.72  -453.188823    3      1      
iter:   5  02:36:08  -5.29  -4.06  -453.186630    3      1      
iter:   6  02:39:04  -6.06  -4.14  -453.187452    3      1      
iter:   7  02:42:01  -6.25  -4.51  -453.187193    3      1      
iter:   8  02:44:58  -6.20  -4.60  -453.187465    3      1      
iter:   9  02:47:54  -6.61  -4.79  -453.187443    3      1      
iter:  10  02:50:50  -6.82  -4.79  -453.187386    3      1      
iter:  11  02:53:47  -6.82  -4.96  -453.187354    3      1      
iter:  12  02:56:44  -7.44  -5.02  -453.187404    2      1      

Converged after 12 iterations.

Dipole moment: (-61.815708, -26.224371, -0.917956) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.553432
Potential:     -766.348108
External:        +0.000000
XC:            -515.448461
Entropy (-ST):   -0.556646
Local:          +19.334056
--------------------------
Free energy:   -453.465728
Extrapolated:  -453.187404

Fermi level: -7.28155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40243    0.17113
  0   319     -7.39269    0.16720
  0   320     -7.27403    0.10693
  0   321     -7.13365    0.04124

  1   318     -7.41305    0.35037
  1   319     -7.39550    0.33670
  1   320     -7.27401    0.21384
  1   321     -6.79726    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34150
  1 Sn   -0.00000    0.00682   -2.22255
  2 Sn   -0.00000    0.01061    1.65526
  3 O    -2.38989   -0.00257   -0.77502
  4 O     2.38989   -0.00257   -0.77502
  5 O     0.00000   -0.00896   -0.17602
  6 O     0.00000   -0.00473    0.11745
  7 Sn   -0.00000    0.02835    0.98048
  8 Sn   -0.00000    0.02325    0.62298
  9 O    -0.90333    0.02990   -0.07982
 10 O     0.90333    0.02990   -0.07982
 11 O     0.00000   -0.01682   -0.44923
 12 O     0.00000   -0.00387   -0.00080
 13 Sn    0.00000   -0.00038   -0.00440
 14 Sn   -0.00000    0.00116   -0.01911
 15 O     0.00327   -0.00966   -0.00603
 16 O    -0.00327   -0.00966   -0.00603
 17 O     0.00000   -0.01060    0.04068
 18 O    -0.00000    0.01209   -0.01856
 19 Sn    0.00000   -0.01164    0.05542
 20 Sn   -0.00000    0.03312    0.05716
 21 O     0.00781   -0.04342   -0.04507
 22 O    -0.00781   -0.04342   -0.04507
 23 O    -0.00000    0.03860   -0.03304
 24 O    -0.00000    0.00041    1.30554
 25 Sn    0.00000   -0.01737   -2.18346
 26 Sn    0.00000   -0.00326    1.60391
 27 O    -2.41218   -0.02039   -0.79268
 28 O     2.41218   -0.02039   -0.79268
 29 O    -0.00000    0.00727   -0.21285
 30 O    -0.00000    0.01197    0.18353
 31 Sn    0.00000   -0.04190    0.99116
 32 Sn    0.00000   -0.12373    0.39480
 33 O    -0.95763   -0.03524   -0.08899
 34 O     0.95763   -0.03524   -0.08899
 35 O     0.00000   -0.04253   -0.65429
 36 O    -0.00000    0.00791    0.03521
 37 Sn    0.00000   -0.00407   -0.01386
 38 Sn    0.00000   -0.03266    0.00661
 39 O     0.01768    0.00113    0.01359
 40 O    -0.01768    0.00113    0.01359
 41 O     0.00000   -0.00747    0.02402
 42 O    -0.00000    0.01265   -0.03987
 43 Sn   -0.00000    0.01565    0.06744
 44 Sn   -0.00000    0.00736   -0.21964
 45 O    -0.04330   -0.00924    0.08914
 46 O     0.04330   -0.00924    0.08914
 47 O     0.00000   -0.01676   -0.04359
 48 O     0.00000   -0.00243    1.34580
 49 Sn   -0.00000    0.01053   -2.19209
 50 Sn    0.00000   -0.00721    1.64112
 51 O    -2.41196    0.02304   -0.79028
 52 O     2.41196    0.02304   -0.79028
 53 O    -0.00000    0.00079   -0.15963
 54 O     0.00000   -0.00709    0.13539
 55 Sn   -0.00000    0.01467    0.98387
 56 Sn   -0.00000    0.08662    0.39737
 57 O    -0.98782   -0.01396   -0.03211
 58 O     0.98782   -0.01396   -0.03211
 59 O    -0.00000    0.02191   -0.54932
 60 O     0.00000   -0.02608    0.04536
 61 Sn   -0.00000    0.02480   -0.02587
 62 Sn   -0.00000    0.02155   -0.01257
 63 O     0.00756    0.00990   -0.00098
 64 O    -0.00756    0.00990   -0.00098
 65 O     0.00000   -0.00703   -0.00624
 66 O     0.00000   -0.01855   -0.03895
 67 Sn    0.00000   -0.01984    0.06047
 68 Sn   -0.00000    0.04846    0.06186
 69 O    -0.02327   -0.05730    0.04184
 70 O     0.02327   -0.05730    0.04184
 71 O     0.00000   -0.01320   -0.03143
 72 O    -0.00000    0.06378    0.01630
 73 N     0.00000   -0.08649    0.35422
 74 N    -0.00000    0.14433   -0.38313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.529662   24.435966    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.490759   26.098352    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.176988   27.160342    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:20:02  -3.79   +inf  -453.184582    3      1      
iter:   2  03:22:58  -4.65  -3.84  -453.198258    4      1      
iter:   3  03:25:55  -5.28  -3.52  -453.188071    3      1      
iter:   4  03:28:52  -5.86  -4.30  -453.187592    3      1      
iter:   5  03:31:49  -6.21  -4.55  -453.187710    2      1      
iter:   6  03:34:46  -6.13  -4.63  -453.187557    3      1      
iter:   7  03:37:43  -6.87  -4.83  -453.187588    2      1      
iter:   8  03:40:39  -6.57  -4.90  -453.187580    3      1      
iter:   9  03:43:37  -6.85  -5.16  -453.187528    2      1      
iter:  10  03:46:33  -7.70  -5.17  -453.187582    2      1      

Converged after 10 iterations.

Dipole moment: (-61.815694, -26.225310, -0.920213) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.521058
Potential:     -766.324855
External:        +0.000000
XC:            -515.441006
Entropy (-ST):   -0.556762
Local:          +19.335602
--------------------------
Free energy:   -453.465964
Extrapolated:  -453.187582

Fermi level: -7.28339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40421    0.17111
  0   319     -7.39451    0.16719
  0   320     -7.27573    0.10686
  0   321     -7.13551    0.04124

  1   318     -7.41483    0.35033
  1   319     -7.39736    0.33672
  1   320     -7.27569    0.21368
  1   321     -6.79913    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34098
  1 Sn   -0.00000    0.00682   -2.22272
  2 Sn   -0.00000    0.01061    1.65490
  3 O    -2.38984   -0.00257   -0.77519
  4 O     2.38984   -0.00257   -0.77519
  5 O     0.00000   -0.00896   -0.17594
  6 O     0.00000   -0.00472    0.11752
  7 Sn   -0.00000    0.02834    0.98014
  8 Sn   -0.00000    0.02328    0.62298
  9 O    -0.90325    0.02990   -0.08001
 10 O     0.90325    0.02990   -0.08001
 11 O     0.00000   -0.01682   -0.44933
 12 O     0.00000   -0.00390   -0.00109
 13 Sn    0.00000   -0.00036   -0.00379
 14 Sn   -0.00000    0.00117   -0.01908
 15 O     0.00327   -0.00966   -0.00633
 16 O    -0.00327   -0.00966   -0.00633
 17 O     0.00000   -0.01066    0.04006
 18 O    -0.00000    0.01212   -0.01896
 19 Sn    0.00000   -0.01183    0.05658
 20 Sn   -0.00000    0.02080    0.06183
 21 O     0.00215   -0.04059   -0.03856
 22 O    -0.00215   -0.04059   -0.03856
 23 O    -0.00000    0.03662   -0.03308
 24 O    -0.00000    0.00041    1.30501
 25 Sn    0.00000   -0.01737   -2.18361
 26 Sn    0.00000   -0.00326    1.60354
 27 O    -2.41213   -0.02039   -0.79285
 28 O     2.41213   -0.02039   -0.79285
 29 O    -0.00000    0.00727   -0.21277
 30 O    -0.00000    0.01197    0.18357
 31 Sn    0.00000   -0.04192    0.99095
 32 Sn    0.00000   -0.12374    0.39478
 33 O    -0.95755   -0.03525   -0.08915
 34 O     0.95755   -0.03525   -0.08915
 35 O     0.00000   -0.04253   -0.65437
 36 O    -0.00000    0.00791    0.03496
 37 Sn    0.00000   -0.00405   -0.01372
 38 Sn    0.00000   -0.03265    0.00627
 39 O     0.01770    0.00116    0.01334
 40 O    -0.01770    0.00116    0.01334
 41 O     0.00000   -0.00746    0.02351
 42 O    -0.00000    0.01263   -0.03995
 43 Sn   -0.00000    0.01628    0.06603
 44 Sn   -0.00000    0.00777   -0.22108
 45 O    -0.03881   -0.00580    0.08444
 46 O     0.03881   -0.00580    0.08444
 47 O     0.00000   -0.01580   -0.04484
 48 O     0.00000   -0.00245    1.34528
 49 Sn   -0.00000    0.01053   -2.19225
 50 Sn    0.00000   -0.00722    1.64078
 51 O    -2.41192    0.02304   -0.79045
 52 O     2.41192    0.02304   -0.79045
 53 O    -0.00000    0.00079   -0.15955
 54 O     0.00000   -0.00709    0.13547
 55 Sn   -0.00000    0.01470    0.98362
 56 Sn   -0.00000    0.08660    0.39739
 57 O    -0.98775   -0.01395   -0.03228
 58 O     0.98775   -0.01395   -0.03228
 59 O    -0.00000    0.02192   -0.54944
 60 O     0.00000   -0.02605    0.04504
 61 Sn   -0.00000    0.02486   -0.02550
 62 Sn   -0.00000    0.02149   -0.01192
 63 O     0.00758    0.00985   -0.00120
 64 O    -0.00758    0.00985   -0.00120
 65 O     0.00000   -0.00720   -0.00666
 66 O     0.00000   -0.01881   -0.03912
 67 Sn    0.00000   -0.01954    0.06005
 68 Sn   -0.00000    0.05075    0.06393
 69 O    -0.02341   -0.05687    0.04236
 70 O     0.02341   -0.05687    0.04236
 71 O     0.00000   -0.01236   -0.03133
 72 O    -0.00000    0.00789    0.00043
 73 N     0.00000   -0.10643    0.37391
 74 N    -0.00000    0.13258   -0.43192

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.533026   24.436134    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.490227   26.100234    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.177235   27.160231    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:19:07  -4.45   +inf  -453.197500    3      1      
iter:   2  04:22:04  -4.61  -3.50  -453.181981    4      1      
iter:   3  04:25:01  -5.02  -3.19  -453.187821    4      1      
iter:   4  04:27:57  -5.63  -4.05  -453.187771    3      1      
iter:   5  04:30:54  -5.64  -4.15  -453.187719    3      1      
iter:   6  04:33:51  -5.83  -4.25  -453.188241    3      1      
iter:   7  04:36:47  -6.05  -4.55  -453.188170    3      1      
iter:   8  04:39:44  -5.83  -4.66  -453.188146    3      1      
iter:   9  04:42:41  -6.57  -4.68  -453.188117    3      1      
iter:  10  04:45:38  -6.92  -4.75  -453.188153    3      1      
iter:  11  04:48:35  -7.08  -4.94  -453.188116    2      1      
iter:  12  04:51:32  -7.48  -5.01  -453.188081    3      1      

Converged after 12 iterations.

Dipole moment: (-61.815722, -26.226155, -0.923239) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.900310
Potential:     -766.636785
External:        +0.000000
XC:            -515.511745
Entropy (-ST):   -0.556947
Local:          +19.338613
--------------------------
Free energy:   -453.466554
Extrapolated:  -453.188081

Fermi level: -7.28602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40675    0.17107
  0   319     -7.39722    0.16722
  0   320     -7.27846    0.10692
  0   321     -7.13789    0.04116

  1   318     -7.41741    0.35029
  1   319     -7.40008    0.33679
  1   320     -7.27843    0.21379
  1   321     -6.80150    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34081
  1 Sn   -0.00000    0.00682   -2.22289
  2 Sn   -0.00000    0.01060    1.65424
  3 O    -2.39061   -0.00256   -0.77553
  4 O     2.39061   -0.00256   -0.77553
  5 O     0.00000   -0.00896   -0.17549
  6 O     0.00000   -0.00472    0.11776
  7 Sn   -0.00000    0.02835    0.98002
  8 Sn   -0.00000    0.02323    0.62272
  9 O    -0.90317    0.02990   -0.07989
 10 O     0.90317    0.02990   -0.07989
 11 O     0.00000   -0.01678   -0.44929
 12 O     0.00000   -0.00380   -0.00127
 13 Sn    0.00000   -0.00057   -0.00308
 14 Sn   -0.00000    0.00098   -0.01833
 15 O     0.00341   -0.00959   -0.00633
 16 O    -0.00341   -0.00959   -0.00633
 17 O     0.00000   -0.01023    0.03976
 18 O    -0.00000    0.01229   -0.01824
 19 Sn    0.00000   -0.01217    0.05332
 20 Sn   -0.00000    0.02904    0.06157
 21 O     0.00303   -0.03988   -0.03892
 22 O    -0.00303   -0.03988   -0.03892
 23 O    -0.00000    0.03760   -0.03582
 24 O    -0.00000    0.00041    1.30484
 25 Sn    0.00000   -0.01738   -2.18381
 26 Sn    0.00000   -0.00326    1.60290
 27 O    -2.41290   -0.02039   -0.79318
 28 O     2.41290   -0.02039   -0.79318
 29 O    -0.00000    0.00726   -0.21233
 30 O    -0.00000    0.01196    0.18383
 31 Sn    0.00000   -0.04191    0.99064
 32 Sn    0.00000   -0.12371    0.39455
 33 O    -0.95748   -0.03522   -0.08905
 34 O     0.95748   -0.03522   -0.08905
 35 O     0.00000   -0.04255   -0.65434
 36 O    -0.00000    0.00786    0.03484
 37 Sn    0.00000   -0.00415   -0.01287
 38 Sn    0.00000   -0.03255    0.00702
 39 O     0.01772    0.00131    0.01336
 40 O    -0.01772    0.00131    0.01336
 41 O     0.00000   -0.00750    0.02357
 42 O    -0.00000    0.01271   -0.03939
 43 Sn   -0.00000    0.01595    0.06610
 44 Sn   -0.00000    0.00557   -0.22276
 45 O    -0.03947   -0.00564    0.08492
 46 O     0.03947   -0.00564    0.08492
 47 O     0.00000   -0.01604   -0.04873
 48 O     0.00000   -0.00243    1.34512
 49 Sn   -0.00000    0.01053   -2.19244
 50 Sn    0.00000   -0.00721    1.64010
 51 O    -2.41269    0.02303   -0.79078
 52 O     2.41269    0.02303   -0.79078
 53 O    -0.00000    0.00079   -0.15911
 54 O     0.00000   -0.00709    0.13568
 55 Sn   -0.00000    0.01468    0.98339
 56 Sn   -0.00000    0.08663    0.39715
 57 O    -0.98768   -0.01398   -0.03217
 58 O     0.98768   -0.01398   -0.03217
 59 O    -0.00000    0.02189   -0.54939
 60 O     0.00000   -0.02611    0.04489
 61 Sn   -0.00000    0.02512   -0.02482
 62 Sn   -0.00000    0.02161   -0.01110
 63 O     0.00766    0.00963   -0.00119
 64 O    -0.00766    0.00963   -0.00119
 65 O     0.00000   -0.00738   -0.00685
 66 O     0.00000   -0.01900   -0.03813
 67 Sn    0.00000   -0.01948    0.05786
 68 Sn   -0.00000    0.04865    0.05726
 69 O    -0.02308   -0.05717    0.04164
 70 O     0.02308   -0.05717    0.04164
 71 O     0.00000   -0.01267   -0.03388
 72 O    -0.00000    0.01821   -0.00829
 73 N     0.00000   -0.02384    0.09180
 74 N    -0.00000    0.05812   -0.14160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.531122   24.435867    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.489620   26.100713    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.177018   27.158469    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:30:41  -4.54   +inf  -453.207073    3      1      
iter:   2  05:33:38  -4.33  -3.32  -453.191564    5      1      
iter:   3  05:36:35  -4.48  -2.95  -453.188862    4      1      
iter:   4  05:39:32  -5.37  -3.99  -453.187879    3      1      
iter:   5  05:42:29  -5.66  -4.12  -453.187679    3      1      
iter:   6  05:45:26  -5.73  -4.19  -453.187915    3      1      
iter:   7  05:48:23  -5.74  -4.44  -453.187978    3      1      
iter:   8  05:51:20  -5.75  -4.56  -453.188180    3      1      
iter:   9  05:54:17  -6.68  -4.57  -453.187968    3      1      
iter:  10  05:57:15  -7.18  -4.72  -453.187962    2      1      
iter:  11  06:00:11  -7.05  -4.75  -453.188140    3      1      
iter:  12  06:03:08  -6.96  -4.78  -453.187953    2      1      
iter:  13  06:06:05  -7.36  -4.99  -453.188001    3      1      
iter:  14  06:09:01  -7.45  -5.08  -453.188045    3      1      

Converged after 14 iterations.

Dipole moment: (-61.815702, -26.225740, -0.923096) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.282248
Potential:     -766.941867
External:        +0.000000
XC:            -515.588716
Entropy (-ST):   -0.556791
Local:          +19.338686
--------------------------
Free energy:   -453.466440
Extrapolated:  -453.188045

Fermi level: -7.28557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40626    0.17106
  0   319     -7.39670    0.16719
  0   320     -7.27795    0.10688
  0   321     -7.13754    0.04120

  1   318     -7.41694    0.35028
  1   319     -7.39955    0.33673
  1   320     -7.27792    0.21373
  1   321     -6.80114    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34138
  1 Sn   -0.00000    0.00681   -2.22240
  2 Sn   -0.00000    0.01060    1.65504
  3 O    -2.39043   -0.00256   -0.77561
  4 O     2.39043   -0.00256   -0.77561
  5 O     0.00000   -0.00896   -0.17621
  6 O     0.00000   -0.00473    0.11728
  7 Sn   -0.00000    0.02835    0.98034
  8 Sn   -0.00000    0.02323    0.62291
  9 O    -0.90331    0.02991   -0.07997
 10 O     0.90331    0.02991   -0.07997
 11 O     0.00000   -0.01680   -0.44932
 12 O     0.00000   -0.00384   -0.00099
 13 Sn    0.00000   -0.00051   -0.00352
 14 Sn   -0.00000    0.00100   -0.01862
 15 O     0.00327   -0.00961   -0.00604
 16 O    -0.00327   -0.00961   -0.00604
 17 O     0.00000   -0.01034    0.04045
 18 O    -0.00000    0.01214   -0.01778
 19 Sn    0.00000   -0.01217    0.05297
 20 Sn   -0.00000    0.03019    0.05913
 21 O     0.00447   -0.04105   -0.04025
 22 O    -0.00447   -0.04105   -0.04025
 23 O    -0.00000    0.03795   -0.03531
 24 O    -0.00000    0.00041    1.30541
 25 Sn    0.00000   -0.01738   -2.18331
 26 Sn    0.00000   -0.00326    1.60369
 27 O    -2.41272   -0.02038   -0.79326
 28 O     2.41272   -0.02038   -0.79326
 29 O    -0.00000    0.00727   -0.21304
 30 O    -0.00000    0.01197    0.18336
 31 Sn    0.00000   -0.04191    0.99099
 32 Sn    0.00000   -0.12372    0.39472
 33 O    -0.95761   -0.03524   -0.08914
 34 O     0.95761   -0.03524   -0.08914
 35 O     0.00000   -0.04255   -0.65438
 36 O    -0.00000    0.00789    0.03507
 37 Sn    0.00000   -0.00416   -0.01332
 38 Sn    0.00000   -0.03257    0.00674
 39 O     0.01762    0.00121    0.01358
 40 O    -0.01762    0.00121    0.01358
 41 O     0.00000   -0.00746    0.02402
 42 O    -0.00000    0.01275   -0.03902
 43 Sn   -0.00000    0.01577    0.06595
 44 Sn   -0.00000    0.00550   -0.22308
 45 O    -0.04048   -0.00650    0.08616
 46 O     0.04048   -0.00650    0.08616
 47 O     0.00000   -0.01622   -0.04796
 48 O     0.00000   -0.00243    1.34568
 49 Sn   -0.00000    0.01053   -2.19194
 50 Sn    0.00000   -0.00721    1.64090
 51 O    -2.41251    0.02303   -0.79087
 52 O     2.41251    0.02303   -0.79087
 53 O    -0.00000    0.00079   -0.15982
 54 O     0.00000   -0.00709    0.13521
 55 Sn   -0.00000    0.01468    0.98372
 56 Sn   -0.00000    0.08663    0.39731
 57 O    -0.98781   -0.01397   -0.03226
 58 O     0.98781   -0.01397   -0.03226
 59 O    -0.00000    0.02191   -0.54942
 60 O     0.00000   -0.02609    0.04512
 61 Sn   -0.00000    0.02504   -0.02519
 62 Sn   -0.00000    0.02161   -0.01152
 63 O     0.00753    0.00976   -0.00095
 64 O    -0.00753    0.00976   -0.00095
 65 O     0.00000   -0.00728   -0.00623
 66 O     0.00000   -0.01882   -0.03778
 67 Sn    0.00000   -0.01942    0.05775
 68 Sn   -0.00000    0.04835    0.05709
 69 O    -0.02315   -0.05704    0.04178
 70 O     0.02315   -0.05704    0.04178
 71 O     0.00000   -0.01279   -0.03371
 72 O    -0.00000    0.01199   -0.00303
 73 N    -0.00000    0.06546   -0.20826
 74 N     0.00000   -0.03120    0.18562

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.532526   24.435886    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.489749   26.099579    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.176416   27.160547    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:32:12  -4.32   +inf  -453.183897    4      1      
iter:   2  06:35:10  -4.03  -3.15  -453.275400    4      1      
iter:   3  06:38:09  -4.38  -2.88  -453.201246    4      1      
iter:   4  06:41:06  -4.72  -3.34  -453.192934    3      1      
iter:   5  06:44:03  -4.88  -3.65  -453.188914    3      1      
iter:   6  06:47:00  -5.26  -4.11  -453.188434    3      1      
iter:   7  06:49:57  -5.56  -4.28  -453.187782    3      1      
iter:   8  06:52:54  -5.63  -4.34  -453.187884    3      1      
iter:   9  06:55:51  -5.68  -4.52  -453.187974    3      1      
iter:  10  06:58:48  -6.49  -4.55  -453.187898    3      1      
iter:  11  07:01:45  -6.64  -4.59  -453.187941    3      1      
iter:  12  07:04:42  -6.79  -4.78  -453.187877    3      1      
iter:  13  07:07:39  -7.40  -4.86  -453.188044    2      1      

Converged after 13 iterations.

Dipole moment: (-61.815593, -26.225655, -0.915289) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.679239
Potential:     -766.442891
External:        +0.000000
XC:            -515.478698
Entropy (-ST):   -0.556577
Local:          +19.332594
--------------------------
Free energy:   -453.466332
Extrapolated:  -453.188044

Fermi level: -7.27931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40021    0.17114
  0   319     -7.39027    0.16712
  0   320     -7.27147    0.10676
  0   321     -7.13148    0.04126

  1   318     -7.41089    0.35044
  1   319     -7.39313    0.33660
  1   320     -7.27143    0.21348
  1   321     -6.79511    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34132
  1 Sn   -0.00000    0.00681   -2.22210
  2 Sn   -0.00000    0.01061    1.65551
  3 O    -2.38956   -0.00256   -0.77473
  4 O     2.38956   -0.00256   -0.77473
  5 O     0.00000   -0.00896   -0.17616
  6 O     0.00000   -0.00472    0.11726
  7 Sn   -0.00000    0.02834    0.98067
  8 Sn   -0.00000    0.02323    0.62346
  9 O    -0.90331    0.02991   -0.07998
 10 O     0.90331    0.02991   -0.07998
 11 O     0.00000   -0.01679   -0.44937
 12 O     0.00000   -0.00383   -0.00094
 13 Sn    0.00000   -0.00049   -0.00424
 14 Sn   -0.00000    0.00095   -0.01950
 15 O     0.00320   -0.00959   -0.00616
 16 O    -0.00320   -0.00959   -0.00616
 17 O     0.00000   -0.01027    0.04043
 18 O    -0.00000    0.01214   -0.01894
 19 Sn    0.00000   -0.01193    0.05331
 20 Sn   -0.00000    0.03085    0.05840
 21 O     0.00402   -0.04035   -0.04058
 22 O    -0.00402   -0.04035   -0.04058
 23 O    -0.00000    0.03838   -0.03132
 24 O    -0.00000    0.00041    1.30533
 25 Sn    0.00000   -0.01737   -2.18300
 26 Sn    0.00000   -0.00326    1.60415
 27 O    -2.41185   -0.02039   -0.79238
 28 O     2.41185   -0.02039   -0.79238
 29 O    -0.00000    0.00727   -0.21298
 30 O    -0.00000    0.01196    0.18334
 31 Sn    0.00000   -0.04190    0.99132
 32 Sn    0.00000   -0.12372    0.39527
 33 O    -0.95762   -0.03524   -0.08915
 34 O     0.95762   -0.03524   -0.08915
 35 O     0.00000   -0.04255   -0.65442
 36 O    -0.00000    0.00789    0.03517
 37 Sn    0.00000   -0.00423   -0.01411
 38 Sn    0.00000   -0.03256    0.00565
 39 O     0.01756    0.00120    0.01345
 40 O    -0.01756    0.00120    0.01345
 41 O     0.00000   -0.00748    0.02370
 42 O    -0.00000    0.01274   -0.04068
 43 Sn   -0.00000    0.01496    0.06915
 44 Sn   -0.00000    0.00527   -0.21573
 45 O    -0.03970   -0.00566    0.08522
 46 O     0.03970   -0.00566    0.08522
 47 O     0.00000   -0.01646   -0.04131
 48 O     0.00000   -0.00245    1.34560
 49 Sn   -0.00000    0.01053   -2.19164
 50 Sn    0.00000   -0.00721    1.64138
 51 O    -2.41164    0.02304   -0.78999
 52 O     2.41164    0.02304   -0.78999
 53 O    -0.00000    0.00079   -0.15976
 54 O     0.00000   -0.00709    0.13519
 55 Sn   -0.00000    0.01468    0.98405
 56 Sn   -0.00000    0.08663    0.39788
 57 O    -0.98781   -0.01398   -0.03227
 58 O     0.98781   -0.01398   -0.03227
 59 O    -0.00000    0.02190   -0.54947
 60 O     0.00000   -0.02609    0.04519
 61 Sn   -0.00000    0.02511   -0.02600
 62 Sn   -0.00000    0.02165   -0.01238
 63 O     0.00748    0.00974   -0.00113
 64 O    -0.00748    0.00974   -0.00113
 65 O     0.00000   -0.00735   -0.00646
 66 O     0.00000   -0.01885   -0.03903
 67 Sn    0.00000   -0.01880    0.06049
 68 Sn   -0.00000    0.04848    0.06026
 69 O    -0.02339   -0.05714    0.04217
 70 O     0.02339   -0.05714    0.04217
 71 O     0.00000   -0.01311   -0.03014
 72 O    -0.00000    0.02281    0.00749
 73 N     0.00000   -0.04833    0.21972
 74 N    -0.00000    0.10522   -0.27281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.542034   24.436229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.489410   26.098977    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.175147   27.166955    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:28:08  -3.44   +inf  -453.217869    4      1      
iter:   2  07:31:05  -3.14  -2.73  -453.558524    4      1      
iter:   3  07:34:01  -3.56  -2.46  -453.241750    34     1      
iter:   4  07:36:58  -3.96  -2.96  -453.207691    4      1      
iter:   5  07:39:55  -4.17  -3.19  -453.196006    4      1      
iter:   6  07:42:52  -4.28  -3.36  -453.185536    4      1      
iter:   7  07:45:49  -4.93  -3.92  -453.186376    3      1      
iter:   8  07:48:46  -4.93  -3.85  -453.183051    3      1      
iter:   9  07:51:43  -5.41  -4.00  -453.183640    3      1      
iter:  10  07:54:40  -5.23  -4.10  -453.183068    4      1      
iter:  11  07:57:37  -5.64  -4.22  -453.182854    3      1      
iter:  12  08:00:34  -5.54  -4.28  -453.183254    3      1      
iter:  13  08:03:31  -5.86  -4.34  -453.182979    3      1      
iter:  14  08:06:29  -6.43  -4.44  -453.182818    3      1      
iter:  15  08:09:26  -6.55  -4.55  -453.182401    3      1      
iter:  16  08:12:23  -6.66  -4.67  -453.182453    3      1      
iter:  17  08:15:31  -6.95  -4.83  -453.182682    3      1      
iter:  18  08:18:41  -7.52  -4.95  -453.182585    3      1      

Converged after 18 iterations.

Dipole moment: (-61.815512, -26.227252, -0.918160) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +808.621788
Potential:     -765.603509
External:        +0.000000
XC:            -515.256440
Entropy (-ST):   -0.557028
Local:          +19.334089
--------------------------
Free energy:   -453.461099
Extrapolated:  -453.182585

Fermi level: -7.28170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40223    0.17099
  0   319     -7.39292    0.16723
  0   320     -7.27399    0.10683
  0   321     -7.13365    0.04119

  1   318     -7.41298    0.35022
  1   319     -7.39582    0.33684
  1   320     -7.27395    0.21362
  1   321     -6.79732    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34195
  1 Sn   -0.00000    0.00682   -2.22086
  2 Sn   -0.00000    0.01060    1.65636
  3 O    -2.39080   -0.00256   -0.77397
  4 O     2.39080   -0.00256   -0.77397
  5 O     0.00000   -0.00895   -0.17532
  6 O     0.00000   -0.00472    0.11748
  7 Sn   -0.00000    0.02834    0.98097
  8 Sn   -0.00000    0.02322    0.62346
  9 O    -0.90318    0.02991   -0.07974
 10 O     0.90318    0.02991   -0.07974
 11 O     0.00000   -0.01677   -0.44955
 12 O     0.00000   -0.00381   -0.00118
 13 Sn    0.00000   -0.00061   -0.00324
 14 Sn   -0.00000    0.00085   -0.01831
 15 O     0.00323   -0.00954   -0.00624
 16 O    -0.00323   -0.00954   -0.00624
 17 O     0.00000   -0.00987    0.04022
 18 O    -0.00000    0.01231   -0.01803
 19 Sn    0.00000   -0.01176    0.04763
 20 Sn   -0.00000    0.02626    0.05199
 21 O     0.00124   -0.03737   -0.03874
 22 O    -0.00124   -0.03737   -0.03874
 23 O    -0.00000    0.03681   -0.03655
 24 O    -0.00000    0.00041    1.30598
 25 Sn    0.00000   -0.01738   -2.18177
 26 Sn    0.00000   -0.00325    1.60501
 27 O    -2.41309   -0.02039   -0.79163
 28 O     2.41309   -0.02039   -0.79163
 29 O    -0.00000    0.00726   -0.21215
 30 O    -0.00000    0.01196    0.18356
 31 Sn    0.00000   -0.04190    0.99159
 32 Sn    0.00000   -0.12369    0.39524
 33 O    -0.95749   -0.03523   -0.08890
 34 O     0.95749   -0.03523   -0.08890
 35 O     0.00000   -0.04256   -0.65457
 36 O    -0.00000    0.00788    0.03502
 37 Sn    0.00000   -0.00430   -0.01317
 38 Sn    0.00000   -0.03251    0.00632
 39 O     0.01756    0.00129    0.01347
 40 O    -0.01756    0.00129    0.01347
 41 O     0.00000   -0.00755    0.02383
 42 O    -0.00000    0.01288   -0.04012
 43 Sn   -0.00000    0.01421    0.06296
 44 Sn   -0.00000    0.00425   -0.22345
 45 O    -0.03612   -0.00368    0.07854
 46 O     0.03612   -0.00368    0.07854
 47 O     0.00000   -0.01581   -0.04732
 48 O     0.00000   -0.00243    1.34625
 49 Sn   -0.00000    0.01053   -2.19040
 50 Sn    0.00000   -0.00721    1.64222
 51 O    -2.41288    0.02304   -0.78923
 52 O     2.41288    0.02304   -0.78923
 53 O    -0.00000    0.00078   -0.15893
 54 O     0.00000   -0.00709    0.13541
 55 Sn   -0.00000    0.01469    0.98436
 56 Sn   -0.00000    0.08662    0.39787
 57 O    -0.98769   -0.01399   -0.03201
 58 O     0.98769   -0.01399   -0.03201
 59 O    -0.00000    0.02189   -0.54963
 60 O     0.00000   -0.02612    0.04495
 61 Sn   -0.00000    0.02532   -0.02522
 62 Sn   -0.00000    0.02170   -0.01084
 63 O     0.00750    0.00958   -0.00113
 64 O    -0.00750    0.00958   -0.00113
 65 O     0.00000   -0.00767   -0.00650
 66 O     0.00000   -0.01931   -0.03812
 67 Sn    0.00000   -0.01789    0.05359
 68 Sn   -0.00000    0.04872    0.05051
 69 O    -0.02237   -0.05659    0.03893
 70 O     0.02237   -0.05659    0.03893
 71 O     0.00000   -0.01209   -0.03432
 72 O    -0.00000    0.04636    0.00561
 73 N     0.00000   -0.31810    1.14821
 74 N    -0.00000    0.36318   -1.22033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.540768   24.436087    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.488782   26.100904    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.175738   27.164274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:34:15  -4.01   +inf  -453.223075    3      1      
iter:   2  08:37:23  -3.98  -3.10  -453.219829    5      1      
iter:   3  08:40:32  -4.20  -2.77  -453.190701    4      1      
iter:   4  08:43:41  -5.02  -3.59  -453.188306    3      1      
iter:   5  08:46:50  -5.16  -3.77  -453.186995    3      1      
iter:   6  08:49:59  -5.15  -3.82  -453.187264    3      1      
iter:   7  08:53:08  -5.10  -4.08  -453.187030    3      1      
iter:   8  08:56:16  -5.06  -4.22  -453.187188    3      1      
iter:   9  08:59:25  -5.81  -4.22  -453.186881    3      1      
iter:  10  09:02:34  -6.39  -4.37  -453.186781    2      1      
iter:  11  09:05:43  -6.37  -4.43  -453.187294    3      1      
iter:  12  09:08:52  -6.27  -4.42  -453.186845    3      1      
iter:  13  09:12:01  -6.68  -4.66  -453.186895    3      1      
iter:  14  09:15:09  -6.76  -4.72  -453.186985    3      1      
iter:  15  09:18:19  -6.81  -4.84  -453.187009    3      1      
iter:  16  09:21:28  -7.22  -4.94  -453.186951    2      1      
iter:  17  09:24:37  -7.47  -5.14  -453.186906    2      1      

Converged after 17 iterations.

Dipole moment: (-61.815692, -26.227244, -0.922479) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.356491
Potential:     -766.196279
External:        +0.000000
XC:            -515.406230
Entropy (-ST):   -0.556966
Local:          +19.337595
--------------------------
Free energy:   -453.465389
Extrapolated:  -453.186906

Fermi level: -7.28542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40605    0.17103
  0   319     -7.39658    0.16721
  0   320     -7.27773    0.10684
  0   321     -7.13732    0.04117

  1   318     -7.41672    0.35023
  1   319     -7.39947    0.33679
  1   320     -7.27768    0.21363
  1   321     -6.80093    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.33982
  1 Sn   -0.00000    0.00681   -2.22329
  2 Sn   -0.00000    0.01060    1.65307
  3 O    -2.39043   -0.00256   -0.77623
  4 O     2.39043   -0.00256   -0.77623
  5 O     0.00000   -0.00896   -0.17616
  6 O     0.00000   -0.00472    0.11724
  7 Sn   -0.00000    0.02835    0.98004
  8 Sn   -0.00000    0.02322    0.62311
  9 O    -0.90323    0.02991   -0.08021
 10 O     0.90323    0.02991   -0.08021
 11 O     0.00000   -0.01678   -0.44932
 12 O     0.00000   -0.00380   -0.00120
 13 Sn    0.00000   -0.00060   -0.00304
 14 Sn   -0.00000    0.00089   -0.01876
 15 O     0.00329   -0.00955   -0.00603
 16 O    -0.00329   -0.00955   -0.00603
 17 O     0.00000   -0.01009    0.03995
 18 O    -0.00000    0.01219   -0.01815
 19 Sn    0.00000   -0.01267    0.05460
 20 Sn   -0.00000    0.02725    0.06162
 21 O     0.00111   -0.03890   -0.03490
 22 O    -0.00111   -0.03890   -0.03490
 23 O    -0.00000    0.03811   -0.03173
 24 O    -0.00000    0.00041    1.30386
 25 Sn    0.00000   -0.01737   -2.18420
 26 Sn    0.00000   -0.00326    1.60172
 27 O    -2.41272   -0.02039   -0.79388
 28 O     2.41272   -0.02039   -0.79388
 29 O    -0.00000    0.00726   -0.21300
 30 O    -0.00000    0.01197    0.18332
 31 Sn    0.00000   -0.04191    0.99068
 32 Sn    0.00000   -0.12373    0.39491
 33 O    -0.95754   -0.03522   -0.08938
 34 O     0.95754   -0.03522   -0.08938
 35 O     0.00000   -0.04256   -0.65438
 36 O    -0.00000    0.00785    0.03489
 37 Sn    0.00000   -0.00427   -0.01306
 38 Sn    0.00000   -0.03250    0.00630
 39 O     0.01760    0.00129    0.01364
 40 O    -0.01760    0.00129    0.01364
 41 O     0.00000   -0.00748    0.02367
 42 O    -0.00000    0.01276   -0.03935
 43 Sn   -0.00000    0.01633    0.07049
 44 Sn   -0.00000    0.00425   -0.21702
 45 O    -0.03731   -0.00240    0.08479
 46 O     0.03731   -0.00240    0.08479
 47 O     0.00000   -0.01595   -0.04436
 48 O     0.00000   -0.00244    1.34412
 49 Sn   -0.00000    0.01053   -2.19284
 50 Sn    0.00000   -0.00721    1.63894
 51 O    -2.41251    0.02304   -0.79149
 52 O     2.41251    0.02304   -0.79149
 53 O    -0.00000    0.00079   -0.15977
 54 O     0.00000   -0.00709    0.13517
 55 Sn   -0.00000    0.01469    0.98340
 56 Sn   -0.00000    0.08665    0.39754
 57 O    -0.98774   -0.01399   -0.03250
 58 O     0.98774   -0.01399   -0.03250
 59 O    -0.00000    0.02189   -0.54943
 60 O     0.00000   -0.02609    0.04489
 61 Sn   -0.00000    0.02529   -0.02484
 62 Sn   -0.00000    0.02165   -0.01116
 63 O     0.00755    0.00960   -0.00091
 64 O    -0.00755    0.00960   -0.00091
 65 O     0.00000   -0.00754   -0.00663
 66 O     0.00000   -0.01904   -0.03791
 67 Sn    0.00000   -0.01938    0.06139
 68 Sn   -0.00000    0.04878    0.06073
 69 O    -0.02361   -0.05745    0.04453
 70 O     0.02361   -0.05745    0.04453
 71 O     0.00000   -0.01311   -0.03027
 72 O    -0.00000    0.03601    0.00212
 73 N     0.00000   -0.14606    0.52554
 74 N    -0.00000    0.18212   -0.58097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.546892   24.435979    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.487643   26.103409    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.175789   27.165265    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:36:01  -4.12   +inf  -453.200539    2      1      
iter:   2  09:39:11  -4.35  -3.43  -453.183686    4      1      
iter:   3  09:42:21  -4.73  -3.08  -453.187931    4      1      
iter:   4  09:45:30  -5.48  -4.16  -453.187165    3      1      
iter:   5  09:48:39  -5.83  -4.11  -453.187524    3      1      
iter:   6  09:51:48  -5.84  -4.28  -453.187775    3      1      
iter:   7  09:54:58  -5.82  -4.54  -453.187877    3      1      
iter:   8  09:58:08  -5.91  -4.61  -453.187913    3      1      
iter:   9  10:01:18  -6.92  -4.70  -453.187790    2      1      
iter:  10  10:04:28  -7.07  -4.78  -453.187771    2      1      
iter:  11  10:07:38  -7.20  -4.86  -453.187986    3      1      
iter:  12  10:10:47  -7.20  -4.84  -453.187803    2      1      
iter:  13  10:13:58  -7.68  -5.04  -453.187854    2      1      

Converged after 13 iterations.

Dipole moment: (-61.815624, -26.227746, -0.923836) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.694617
Potential:     -766.471846
External:        +0.000000
XC:            -515.470750
Entropy (-ST):   -0.557018
Local:          +19.338634
--------------------------
Free energy:   -453.466363
Extrapolated:  -453.187854

Fermi level: -7.28635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40682    0.17097
  0   319     -7.39749    0.16720
  0   320     -7.27864    0.10683
  0   321     -7.13817    0.04114

  1   318     -7.41758    0.35018
  1   319     -7.40040    0.33678
  1   320     -7.27860    0.21361
  1   321     -6.80177    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34124
  1 Sn   -0.00000    0.00682   -2.22231
  2 Sn   -0.00000    0.01060    1.65511
  3 O    -2.39050   -0.00256   -0.77562
  4 O     2.39050   -0.00256   -0.77562
  5 O     0.00000   -0.00896   -0.17617
  6 O     0.00000   -0.00472    0.11728
  7 Sn   -0.00000    0.02834    0.98042
  8 Sn   -0.00000    0.02323    0.62304
  9 O    -0.90325    0.02991   -0.07999
 10 O     0.90325    0.02991   -0.07999
 11 O     0.00000   -0.01678   -0.44944
 12 O     0.00000   -0.00379   -0.00128
 13 Sn    0.00000   -0.00065   -0.00286
 14 Sn   -0.00000    0.00086   -0.01825
 15 O     0.00323   -0.00952   -0.00629
 16 O    -0.00323   -0.00952   -0.00629
 17 O     0.00000   -0.00991    0.03982
 18 O    -0.00000    0.01225   -0.01779
 19 Sn    0.00000   -0.01226    0.05096
 20 Sn   -0.00000    0.02416    0.05318
 21 O    -0.00134   -0.03652   -0.03338
 22 O     0.00134   -0.03652   -0.03338
 23 O    -0.00000    0.03678   -0.03496
 24 O    -0.00000    0.00041    1.30527
 25 Sn    0.00000   -0.01738   -2.18322
 26 Sn    0.00000   -0.00326    1.60377
 27 O    -2.41280   -0.02038   -0.79327
 28 O     2.41280   -0.02038   -0.79327
 29 O    -0.00000    0.00726   -0.21300
 30 O    -0.00000    0.01196    0.18334
 31 Sn    0.00000   -0.04191    0.99106
 32 Sn    0.00000   -0.12371    0.39481
 33 O    -0.95756   -0.03523   -0.08915
 34 O     0.95756   -0.03523   -0.08915
 35 O     0.00000   -0.04256   -0.65449
 36 O    -0.00000    0.00785    0.03487
 37 Sn    0.00000   -0.00430   -0.01287
 38 Sn    0.00000   -0.03251    0.00643
 39 O     0.01753    0.00133    0.01346
 40 O    -0.01753    0.00133    0.01346
 41 O     0.00000   -0.00752    0.02357
 42 O    -0.00000    0.01287   -0.03921
 43 Sn   -0.00000    0.01575    0.06592
 44 Sn   -0.00000    0.00383   -0.22170
 45 O    -0.03406   -0.00052    0.07930
 46 O     0.03406   -0.00052    0.07930
 47 O     0.00000   -0.01543   -0.04808
 48 O     0.00000   -0.00243    1.34554
 49 Sn   -0.00000    0.01053   -2.19186
 50 Sn    0.00000   -0.00721    1.64098
 51 O    -2.41258    0.02303   -0.79087
 52 O     2.41258    0.02303   -0.79087
 53 O    -0.00000    0.00079   -0.15978
 54 O     0.00000   -0.00709    0.13520
 55 Sn   -0.00000    0.01470    0.98380
 56 Sn   -0.00000    0.08663    0.39747
 57 O    -0.98776   -0.01398   -0.03227
 58 O     0.98776   -0.01398   -0.03227
 59 O    -0.00000    0.02189   -0.54954
 60 O     0.00000   -0.02610    0.04484
 61 Sn   -0.00000    0.02540   -0.02482
 62 Sn   -0.00000    0.02168   -0.01046
 63 O     0.00749    0.00952   -0.00112
 64 O    -0.00749    0.00952   -0.00112
 65 O     0.00000   -0.00773   -0.00679
 66 O     0.00000   -0.01931   -0.03766
 67 Sn    0.00000   -0.01885    0.05678
 68 Sn   -0.00000    0.04942    0.05496
 69 O    -0.02298   -0.05708    0.04187
 70 O     0.02298   -0.05708    0.04187
 71 O     0.00000   -0.01234   -0.03300
 72 O    -0.00000    0.05245    0.01813
 73 N     0.00000   -0.08288    0.29549
 74 N    -0.00000    0.11484   -0.36308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.558481   24.436369    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.484739   26.110515    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.176436   27.164116    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:35:19  -3.29   +inf  -453.264302    3      1      
iter:   2  10:38:29  -3.40  -2.89  -453.300250    6      1      
iter:   3  10:41:39  -3.83  -2.60  -453.199886    4      1      
iter:   4  10:44:49  -4.53  -3.22  -453.192286    3      1      
iter:   5  10:48:00  -4.66  -3.45  -453.188164    2      1      
iter:   6  10:51:10  -4.69  -3.56  -453.188180    3      1      
iter:   7  10:54:20  -4.51  -3.78  -453.186916    4      1      
iter:   8  10:57:30  -4.79  -3.83  -453.186134    3      1      
iter:   9  11:00:40  -4.94  -3.93  -453.185757    3      1      
iter:  10  11:03:50  -5.84  -4.08  -453.185609    2      1      
iter:  11  11:07:00  -5.85  -4.13  -453.186221    3      1      
iter:  12  11:10:10  -5.77  -4.13  -453.185537    3      1      
iter:  13  11:13:20  -5.92  -4.39  -453.185661    3      1      
iter:  14  11:16:29  -5.97  -4.47  -453.185685    3      1      
iter:  15  11:19:40  -6.57  -4.55  -453.185800    3      1      
iter:  16  11:22:50  -6.66  -4.62  -453.185673    2      1      
iter:  17  11:26:00  -7.20  -4.78  -453.185657    2      1      
iter:  18  11:29:10  -7.37  -4.87  -453.185576    2      1      
iter:  19  11:32:20  -7.41  -5.00  -453.185549    2      1      

Converged after 19 iterations.

Dipole moment: (-61.815631, -26.229228, -0.925317) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +811.131046
Potential:     -767.614913
External:        +0.000000
XC:            -515.763632
Entropy (-ST):   -0.557181
Local:          +19.340540
--------------------------
Free energy:   -453.464140
Extrapolated:  -453.185549

Fermi level: -7.28797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40832    0.17092
  0   319     -7.39918    0.16722
  0   320     -7.28020    0.10679
  0   321     -7.13970    0.04111

  1   318     -7.41909    0.35009
  1   319     -7.40212    0.33687
  1   320     -7.28014    0.21353
  1   321     -6.80330    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.33939
  1 Sn   -0.00000    0.00681   -2.22374
  2 Sn   -0.00000    0.01061    1.65221
  3 O    -2.39053   -0.00256   -0.77651
  4 O     2.39053   -0.00256   -0.77651
  5 O     0.00000   -0.00896   -0.17606
  6 O     0.00000   -0.00472    0.11732
  7 Sn   -0.00000    0.02834    0.98006
  8 Sn   -0.00000    0.02321    0.62320
  9 O    -0.90319    0.02991   -0.08024
 10 O     0.90319    0.02991   -0.08024
 11 O     0.00000   -0.01676   -0.44942
 12 O     0.00000   -0.00375   -0.00147
 13 Sn    0.00000   -0.00079   -0.00226
 14 Sn   -0.00000    0.00071   -0.01818
 15 O     0.00327   -0.00945   -0.00618
 16 O    -0.00327   -0.00945   -0.00618
 17 O     0.00000   -0.00948    0.03917
 18 O    -0.00000    0.01231   -0.01832
 19 Sn    0.00000   -0.01298    0.05326
 20 Sn   -0.00000    0.02135    0.06068
 21 O    -0.00415   -0.03420   -0.02770
 22 O     0.00415   -0.03420   -0.02770
 23 O    -0.00000    0.03785   -0.02921
 24 O    -0.00000    0.00041    1.30343
 25 Sn    0.00000   -0.01737   -2.18465
 26 Sn    0.00000   -0.00326    1.60086
 27 O    -2.41283   -0.02039   -0.79416
 28 O     2.41283   -0.02039   -0.79416
 29 O    -0.00000    0.00727   -0.21290
 30 O    -0.00000    0.01196    0.18340
 31 Sn    0.00000   -0.04192    0.99068
 32 Sn    0.00000   -0.12372    0.39498
 33 O    -0.95750   -0.03521   -0.08939
 34 O     0.95750   -0.03521   -0.08939
 35 O     0.00000   -0.04257   -0.65448
 36 O    -0.00000    0.00781    0.03472
 37 Sn    0.00000   -0.00445   -0.01245
 38 Sn    0.00000   -0.03243    0.00613
 39 O     0.01752    0.00142    0.01364
 40 O    -0.01752    0.00142    0.01364
 41 O     0.00000   -0.00760    0.02301
 42 O    -0.00000    0.01286   -0.03985
 43 Sn   -0.00000    0.01640    0.07369
 44 Sn   -0.00000    0.00201   -0.21216
 45 O    -0.03126    0.00345    0.07924
 46 O     0.03126    0.00345    0.07924
 47 O     0.00000   -0.01548   -0.04150
 48 O     0.00000   -0.00246    1.34369
 49 Sn   -0.00000    0.01053   -2.19329
 50 Sn    0.00000   -0.00721    1.63808
 51 O    -2.41261    0.02303   -0.79177
 52 O     2.41261    0.02303   -0.79177
 53 O    -0.00000    0.00079   -0.15967
 54 O     0.00000   -0.00710    0.13525
 55 Sn   -0.00000    0.01470    0.98341
 56 Sn   -0.00000    0.08666    0.39769
 57 O    -0.98770   -0.01400   -0.03251
 58 O     0.98770   -0.01400   -0.03251
 59 O    -0.00000    0.02188   -0.54955
 60 O     0.00000   -0.02611    0.04460
 61 Sn   -0.00000    0.02573   -0.02433
 62 Sn   -0.00000    0.02174   -0.00982
 63 O     0.00751    0.00933   -0.00099
 64 O    -0.00751    0.00933   -0.00099
 65 O     0.00000   -0.00803   -0.00727
 66 O     0.00000   -0.01951   -0.03794
 67 Sn    0.00000   -0.01888    0.06282
 68 Sn   -0.00000    0.04897    0.05957
 69 O    -0.02337   -0.05765    0.04565
 70 O     0.02337   -0.05765    0.04565
 71 O     0.00000   -0.01317   -0.02765
 72 O    -0.00000    0.04068    0.04273
 73 N    -0.00000    0.27965   -0.94149
 74 N     0.00000   -0.24594    0.87883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.571697   24.437036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.483245   26.112027    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.175037   27.169493    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:38:17  -3.47   +inf  -453.184806    4      1      
iter:   2  11:41:27  -3.82  -3.16  -453.262361    4      1      
iter:   3  11:44:38  -4.44  -2.92  -453.200470    4      1      
iter:   4  11:47:48  -4.79  -3.36  -453.193378    3      1      
iter:   5  11:50:58  -4.69  -3.63  -453.187111    4      1      
iter:   6  11:54:08  -5.41  -3.77  -453.188638    3      1      
iter:   7  11:57:18  -5.58  -4.12  -453.187571    3      1      
iter:   8  12:00:29  -5.40  -4.09  -453.188173    3      1      
iter:   9  12:03:39  -5.58  -4.40  -453.188364    3      1      
iter:  10  12:06:49  -6.19  -4.44  -453.188420    3      1      
iter:  11  12:10:00  -6.12  -4.59  -453.188208    3      1      
iter:  12  12:13:10  -6.68  -4.68  -453.188241    3      1      
iter:  13  12:16:20  -7.08  -4.74  -453.188221    3      1      
iter:  14  12:19:29  -6.99  -4.88  -453.188079    3      1      
iter:  15  12:22:39  -7.60  -5.02  -453.188175    2      1      

Converged after 15 iterations.

Dipole moment: (-61.815447, -26.231368, -0.922996) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.532740
Potential:     -767.135531
External:        +0.000000
XC:            -515.644679
Entropy (-ST):   -0.557210
Local:          +19.337900
--------------------------
Free energy:   -453.466780
Extrapolated:  -453.188175

Fermi level: -7.28556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40574    0.17085
  0   319     -7.39670    0.16720
  0   320     -7.27763    0.10671
  0   321     -7.13751    0.04119

  1   318     -7.41663    0.35006
  1   319     -7.39968    0.33684
  1   320     -7.27757    0.21334
  1   321     -6.80118    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34170
  1 Sn   -0.00000    0.00681   -2.22108
  2 Sn   -0.00000    0.01060    1.65736
  3 O    -2.38990   -0.00256   -0.77418
  4 O     2.38990   -0.00256   -0.77418
  5 O     0.00000   -0.00895   -0.17585
  6 O     0.00000   -0.00471    0.11720
  7 Sn   -0.00000    0.02833    0.98121
  8 Sn   -0.00000    0.02318    0.62362
  9 O    -0.90322    0.02992   -0.07995
 10 O     0.90322    0.02992   -0.07995
 11 O     0.00000   -0.01672   -0.44975
 12 O     0.00000   -0.00368   -0.00151
 13 Sn    0.00000   -0.00087   -0.00228
 14 Sn   -0.00000    0.00046   -0.01783
 15 O     0.00315   -0.00933   -0.00648
 16 O    -0.00315   -0.00933   -0.00648
 17 O     0.00000   -0.00897    0.03935
 18 O    -0.00000    0.01255   -0.01798
 19 Sn    0.00000   -0.01232    0.04522
 20 Sn   -0.00000    0.01506    0.05525
 21 O    -0.00875   -0.02900   -0.02579
 22 O     0.00875   -0.02900   -0.02579
 23 O    -0.00000    0.03566   -0.03450
 24 O    -0.00000    0.00041    1.30573
 25 Sn    0.00000   -0.01738   -2.18199
 26 Sn    0.00000   -0.00325    1.60600
 27 O    -2.41220   -0.02039   -0.79183
 28 O     2.41220   -0.02039   -0.79183
 29 O    -0.00000    0.00726   -0.21268
 30 O    -0.00000    0.01196    0.18329
 31 Sn    0.00000   -0.04191    0.99176
 32 Sn    0.00000   -0.12368    0.39535
 33 O    -0.95754   -0.03521   -0.08911
 34 O     0.95754   -0.03521   -0.08911
 35 O     0.00000   -0.04259   -0.65477
 36 O    -0.00000    0.00781    0.03487
 37 Sn    0.00000   -0.00465   -0.01290
 38 Sn    0.00000   -0.03234    0.00552
 39 O     0.01735    0.00151    0.01342
 40 O    -0.01735    0.00151    0.01342
 41 O     0.00000   -0.00777    0.02332
 42 O    -0.00000    0.01287   -0.04056
 43 Sn   -0.00000    0.01419    0.06637
 44 Sn   -0.00000    0.00113   -0.21746
 45 O    -0.02615    0.00582    0.06871
 46 O     0.02615    0.00582    0.06871
 47 O     0.00000   -0.01486   -0.04634
 48 O     0.00000   -0.00244    1.34601
 49 Sn   -0.00000    0.01054   -2.19062
 50 Sn    0.00000   -0.00721    1.64322
 51 O    -2.41198    0.02303   -0.78943
 52 O     2.41198    0.02303   -0.78943
 53 O    -0.00000    0.00079   -0.15946
 54 O     0.00000   -0.00709    0.13511
 55 Sn   -0.00000    0.01471    0.98455
 56 Sn   -0.00000    0.08666    0.39810
 57 O    -0.98774   -0.01402   -0.03223
 58 O     0.98774   -0.01402   -0.03223
 59 O    -0.00000    0.02186   -0.54986
 60 O     0.00000   -0.02616    0.04455
 61 Sn   -0.00000    0.02607   -0.02482
 62 Sn   -0.00000    0.02191   -0.00902
 63 O     0.00738    0.00910   -0.00127
 64 O    -0.00738    0.00910   -0.00127
 65 O     0.00000   -0.00843   -0.00719
 66 O     0.00000   -0.02002   -0.03770
 67 Sn    0.00000   -0.01671    0.05450
 68 Sn   -0.00000    0.04918    0.04781
 69 O    -0.02230   -0.05679    0.04015
 70 O     0.02230   -0.05679    0.04015
 71 O     0.00000   -0.01162   -0.03227
 72 O    -0.00000    0.05127    0.04500
 73 N    -0.00000    0.14665   -0.43009
 74 N     0.00000   -0.10078    0.32424

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.584072   24.438196    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.481531   26.113967    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.172993   27.173111    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:37:29  -3.60   +inf  -453.182693    3      1      
iter:   2  12:40:39  -4.05  -3.35  -453.238352    4      1      
iter:   3  12:43:49  -4.59  -3.04  -453.194182    4      1      
iter:   4  12:47:00  -5.06  -3.61  -453.190863    3      1      
iter:   5  12:50:09  -5.12  -3.91  -453.187876    3      1      
iter:   6  12:53:20  -5.75  -4.05  -453.188709    2      1      
iter:   7  12:56:29  -6.08  -4.39  -453.188350    3      1      
iter:   8  12:59:39  -6.14  -4.45  -453.188704    3      1      
iter:   9  13:02:49  -6.34  -4.62  -453.188695    3      1      
iter:  10  13:05:59  -6.51  -4.69  -453.188783    3      1      
iter:  11  13:09:09  -6.63  -4.78  -453.188675    3      1      
iter:  12  13:12:19  -7.06  -4.93  -453.188616    3      1      
iter:  13  13:15:29  -7.35  -5.11  -453.188609    2      1      
iter:  14  13:18:39  -7.56  -5.24  -453.188575    2      1      

Converged after 14 iterations.

Dipole moment: (-61.815497, -26.234188, -0.924833) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.201745
Potential:     -766.871774
External:        +0.000000
XC:            -515.579651
Entropy (-ST):   -0.557343
Local:          +19.339777
--------------------------
Free energy:   -453.467246
Extrapolated:  -453.188575

Fermi level: -7.28736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40756    0.17086
  0   319     -7.39851    0.16720
  0   320     -7.27941    0.10669
  0   321     -7.13911    0.04112

  1   318     -7.41847    0.35009
  1   319     -7.40152    0.33687
  1   320     -7.27934    0.21331
  1   321     -6.80277    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34112
  1 Sn   -0.00000    0.00682   -2.22179
  2 Sn   -0.00000    0.01060    1.65609
  3 O    -2.39001   -0.00256   -0.77461
  4 O     2.39001   -0.00256   -0.77461
  5 O     0.00000   -0.00895   -0.17586
  6 O     0.00000   -0.00471    0.11724
  7 Sn   -0.00000    0.02832    0.98097
  8 Sn   -0.00000    0.02317    0.62365
  9 O    -0.90320    0.02993   -0.08000
 10 O     0.90320    0.02993   -0.08000
 11 O     0.00000   -0.01671   -0.44969
 12 O     0.00000   -0.00363   -0.00152
 13 Sn    0.00000   -0.00095   -0.00218
 14 Sn   -0.00000    0.00033   -0.01802
 15 O     0.00322   -0.00926   -0.00654
 16 O    -0.00322   -0.00926   -0.00654
 17 O     0.00000   -0.00855    0.03918
 18 O    -0.00000    0.01264   -0.01786
 19 Sn    0.00000   -0.01286    0.04513
 20 Sn   -0.00000    0.00936    0.06981
 21 O    -0.01338   -0.02509   -0.02011
 22 O     0.01338   -0.02509   -0.02011
 23 O    -0.00000    0.03535   -0.03399
 24 O    -0.00000    0.00041    1.30515
 25 Sn    0.00000   -0.01738   -2.18271
 26 Sn    0.00000   -0.00325    1.60474
 27 O    -2.41231   -0.02038   -0.79226
 28 O     2.41231   -0.02038   -0.79226
 29 O    -0.00000    0.00726   -0.21269
 30 O    -0.00000    0.01196    0.18334
 31 Sn    0.00000   -0.04191    0.99150
 32 Sn    0.00000   -0.12368    0.39533
 33 O    -0.95753   -0.03520   -0.08915
 34 O     0.95753   -0.03520   -0.08915
 35 O     0.00000   -0.04261   -0.65471
 36 O    -0.00000    0.00778    0.03487
 37 Sn    0.00000   -0.00485   -0.01297
 38 Sn    0.00000   -0.03226    0.00494
 39 O     0.01737    0.00161    0.01346
 40 O    -0.01737    0.00161    0.01346
 41 O     0.00000   -0.00792    0.02346
 42 O    -0.00000    0.01274   -0.04038
 43 Sn   -0.00000    0.01470    0.06852
 44 Sn   -0.00000    0.00052   -0.21466
 45 O    -0.02293    0.00909    0.06544
 46 O     0.02293    0.00909    0.06544
 47 O     0.00000   -0.01461   -0.04665
 48 O     0.00000   -0.00245    1.34542
 49 Sn   -0.00000    0.01053   -2.19134
 50 Sn    0.00000   -0.00721    1.64196
 51 O    -2.41209    0.02303   -0.78987
 52 O     2.41209    0.02303   -0.78987
 53 O    -0.00000    0.00079   -0.15947
 54 O     0.00000   -0.00710    0.13516
 55 Sn   -0.00000    0.01472    0.98429
 56 Sn   -0.00000    0.08667    0.39813
 57 O    -0.98772   -0.01402   -0.03227
 58 O     0.98772   -0.01402   -0.03227
 59 O    -0.00000    0.02185   -0.54982
 60 O     0.00000   -0.02618    0.04448
 61 Sn   -0.00000    0.02640   -0.02470
 62 Sn   -0.00000    0.02194   -0.00856
 63 O     0.00744    0.00891   -0.00125
 64 O    -0.00744    0.00891   -0.00125
 65 O     0.00000   -0.00870   -0.00719
 66 O     0.00000   -0.02015   -0.03725
 67 Sn    0.00000   -0.01647    0.05565
 68 Sn   -0.00000    0.04883    0.04783
 69 O    -0.02256   -0.05701    0.04107
 70 O     0.02256   -0.05701    0.04107
 71 O     0.00000   -0.01141   -0.03180
 72 O    -0.00000    0.02415    0.01411
 73 N    -0.00000    0.09318   -0.21164
 74 N     0.00000   -0.04923    0.06039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.572836   24.437832    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.483446   26.110042    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.173224   27.170927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:10  -3.66   +inf  -453.185352    3      1      
iter:   2  13:46:20  -4.37  -3.53  -453.210555    4      1      
iter:   3  13:49:30  -5.00  -3.29  -453.191779    4      1      
iter:   4  13:52:39  -5.42  -3.78  -453.190202    3      1      
iter:   5  13:55:49  -5.58  -4.01  -453.189571    3      1      
iter:   6  13:58:58  -5.69  -4.23  -453.189177    3      1      
iter:   7  14:02:08  -5.74  -4.39  -453.188787    3      1      
iter:   8  14:05:18  -5.81  -4.56  -453.188882    3      1      
iter:   9  14:08:29  -6.36  -4.64  -453.188662    3      1      
iter:  10  14:11:38  -7.09  -4.63  -453.188775    2      1      
iter:  11  14:14:47  -6.91  -4.74  -453.188888    3      1      
iter:  12  14:17:58  -7.17  -4.85  -453.188779    3      1      
iter:  13  14:21:07  -7.55  -4.95  -453.188802    2      1      

Converged after 13 iterations.

Dipole moment: (-61.815510, -26.232259, -0.922466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.825252
Potential:     -766.564247
External:        +0.000000
XC:            -515.507777
Entropy (-ST):   -0.557093
Local:          +19.336516
--------------------------
Free energy:   -453.467349
Extrapolated:  -453.188802

Fermi level: -7.28522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40553    0.17091
  0   319     -7.39629    0.16717
  0   320     -7.27716    0.10664
  0   321     -7.13731    0.04124

  1   318     -7.41636    0.35011
  1   319     -7.39927    0.33678
  1   320     -7.27710    0.21320
  1   321     -6.80097    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.34105
  1 Sn   -0.00000    0.00681   -2.22221
  2 Sn   -0.00000    0.01060    1.65562
  3 O    -2.38956   -0.00256   -0.77467
  4 O     2.38956   -0.00256   -0.77467
  5 O     0.00000   -0.00896   -0.17605
  6 O     0.00000   -0.00471    0.11727
  7 Sn   -0.00000    0.02833    0.98086
  8 Sn   -0.00000    0.02319    0.62370
  9 O    -0.90322    0.02992   -0.08005
 10 O     0.90322    0.02992   -0.08005
 11 O     0.00000   -0.01672   -0.44963
 12 O     0.00000   -0.00370   -0.00148
 13 Sn    0.00000   -0.00083   -0.00240
 14 Sn   -0.00000    0.00046   -0.01841
 15 O     0.00322   -0.00935   -0.00639
 16 O    -0.00322   -0.00935   -0.00639
 17 O     0.00000   -0.00925    0.03936
 18 O    -0.00000    0.01236   -0.01847
 19 Sn    0.00000   -0.01306    0.04780
 20 Sn   -0.00000    0.01685    0.06878
 21 O    -0.00936   -0.02924   -0.02482
 22 O     0.00936   -0.02924   -0.02482
 23 O    -0.00000    0.03602   -0.03173
 24 O    -0.00000    0.00041    1.30507
 25 Sn    0.00000   -0.01737   -2.18312
 26 Sn    0.00000   -0.00326    1.60426
 27 O    -2.41185   -0.02038   -0.79232
 28 O     2.41185   -0.02038   -0.79232
 29 O    -0.00000    0.00726   -0.21287
 30 O    -0.00000    0.01196    0.18335
 31 Sn    0.00000   -0.04192    0.99146
 32 Sn    0.00000   -0.12369    0.39542
 33 O    -0.95754   -0.03521   -0.08920
 34 O     0.95754   -0.03521   -0.08920
 35 O     0.00000   -0.04260   -0.65465
 36 O    -0.00000    0.00781    0.03487
 37 Sn    0.00000   -0.00466   -0.01325
 38 Sn    0.00000   -0.03230    0.00503
 39 O     0.01743    0.00146    0.01341
 40 O    -0.01743    0.00146    0.01341
 41 O     0.00000   -0.00770    0.02310
 42 O    -0.00000    0.01280   -0.04099
 43 Sn   -0.00000    0.01436    0.07070
 44 Sn   -0.00000    0.00079   -0.21180
 45 O    -0.02717    0.00516    0.07111
 46 O     0.02717    0.00516    0.07111
 47 O     0.00000   -0.01492   -0.04308
 48 O     0.00000   -0.00247    1.34534
 49 Sn   -0.00000    0.01053   -2.19175
 50 Sn    0.00000   -0.00721    1.64149
 51 O    -2.41164    0.02303   -0.78993
 52 O     2.41164    0.02303   -0.78993
 53 O    -0.00000    0.00079   -0.15965
 54 O     0.00000   -0.00710    0.13519
 55 Sn   -0.00000    0.01471    0.98422
 56 Sn   -0.00000    0.08666    0.39817
 57 O    -0.98774   -0.01401   -0.03232
 58 O     0.98774   -0.01401   -0.03232
 59 O    -0.00000    0.02186   -0.54977
 60 O     0.00000   -0.02615    0.04454
 61 Sn   -0.00000    0.02602   -0.02488
 62 Sn   -0.00000    0.02186   -0.00947
 63 O     0.00747    0.00916   -0.00123
 64 O    -0.00747    0.00916   -0.00123
 65 O     0.00000   -0.00826   -0.00705
 66 O     0.00000   -0.01973   -0.03792
 67 Sn    0.00000   -0.01643    0.05849
 68 Sn   -0.00000    0.04836    0.05244
 69 O    -0.02284   -0.05650    0.04209
 70 O     0.02284   -0.05650    0.04209
 71 O     0.00000   -0.01182   -0.03009
 72 O    -0.00000    0.03282    0.04161
 73 N     0.00000   -0.00806    0.11506
 74 N    -0.00000    0.03835   -0.19437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.575696   24.438608    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.483082   26.110749    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.172255   27.170994    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:45:17  -4.81   +inf  -453.185872    3      1      
iter:   2  14:48:26  -5.12  -3.88  -453.199486    4      1      
iter:   3  14:51:36  -5.47  -3.53  -453.189047    3      1      
iter:   4  14:54:45  -6.18  -4.67  -453.188815    2      1      
iter:   5  14:57:55  -6.73  -4.75  -453.188922    2      1      
iter:   6  15:01:05  -6.63  -4.88  -453.188834    3      1      
iter:   7  15:04:15  -6.94  -5.03  -453.188875    2      1      
iter:   8  15:07:25  -7.27  -5.14  -453.188920    2      1      
iter:   9  15:10:36  -7.51  -5.23  -453.188898    2      1      

Converged after 9 iterations.

Dipole moment: (-61.815556, -26.232871, -0.925644) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.906330
Potential:     -766.638216
External:        +0.000000
XC:            -515.518631
Entropy (-ST):   -0.557195
Local:          +19.340216
--------------------------
Free energy:   -453.467496
Extrapolated:  -453.188898

Fermi level: -7.28786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40817    0.17091
  0   319     -7.39900    0.16720
  0   320     -7.27984    0.10666
  0   321     -7.13971    0.04116

  1   318     -7.41900    0.35012
  1   319     -7.40198    0.33685
  1   320     -7.27977    0.21324
  1   321     -6.80334    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34114
  1 Sn   -0.00000    0.00681   -2.22201
  2 Sn   -0.00000    0.01060    1.65572
  3 O    -2.38996   -0.00256   -0.77505
  4 O     2.38996   -0.00256   -0.77505
  5 O     0.00000   -0.00895   -0.17612
  6 O     0.00000   -0.00471    0.11726
  7 Sn   -0.00000    0.02833    0.98062
  8 Sn   -0.00000    0.02320    0.62342
  9 O    -0.90322    0.02992   -0.08009
 10 O     0.90322    0.02992   -0.08009
 11 O     0.00000   -0.01673   -0.44958
 12 O     0.00000   -0.00368   -0.00146
 13 Sn    0.00000   -0.00085   -0.00235
 14 Sn   -0.00000    0.00048   -0.01835
 15 O     0.00323   -0.00931   -0.00653
 16 O    -0.00323   -0.00931   -0.00653
 17 O     0.00000   -0.00921    0.03935
 18 O    -0.00000    0.01245   -0.01814
 19 Sn    0.00000   -0.01262    0.04761
 20 Sn   -0.00000    0.01414    0.07747
 21 O    -0.01307   -0.02595   -0.02135
 22 O     0.01307   -0.02595   -0.02135
 23 O    -0.00000    0.03493   -0.03443
 24 O    -0.00000    0.00041    1.30518
 25 Sn    0.00000   -0.01737   -2.18292
 26 Sn    0.00000   -0.00325    1.60436
 27 O    -2.41226   -0.02038   -0.79270
 28 O     2.41226   -0.02038   -0.79270
 29 O    -0.00000    0.00726   -0.21295
 30 O    -0.00000    0.01196    0.18333
 31 Sn    0.00000   -0.04193    0.99123
 32 Sn    0.00000   -0.12370    0.39516
 33 O    -0.95753   -0.03521   -0.08923
 34 O     0.95753   -0.03521   -0.08923
 35 O     0.00000   -0.04260   -0.65459
 36 O    -0.00000    0.00780    0.03489
 37 Sn    0.00000   -0.00459   -0.01330
 38 Sn    0.00000   -0.03229    0.00498
 39 O     0.01744    0.00149    0.01333
 40 O    -0.01744    0.00149    0.01333
 41 O     0.00000   -0.00780    0.02329
 42 O    -0.00000    0.01271   -0.04037
 43 Sn   -0.00000    0.01458    0.06770
 44 Sn   -0.00000    0.00153   -0.21656
 45 O    -0.02553    0.00603    0.06853
 46 O     0.02553    0.00603    0.06853
 47 O     0.00000   -0.01445   -0.04728
 48 O     0.00000   -0.00245    1.34545
 49 Sn   -0.00000    0.01053   -2.19155
 50 Sn    0.00000   -0.00721    1.64159
 51 O    -2.41204    0.02303   -0.79031
 52 O     2.41204    0.02303   -0.79031
 53 O    -0.00000    0.00079   -0.15973
 54 O     0.00000   -0.00710    0.13518
 55 Sn   -0.00000    0.01472    0.98400
 56 Sn   -0.00000    0.08665    0.39790
 57 O    -0.98773   -0.01401   -0.03235
 58 O     0.98773   -0.01401   -0.03235
 59 O    -0.00000    0.02186   -0.54972
 60 O     0.00000   -0.02615    0.04456
 61 Sn   -0.00000    0.02601   -0.02489
 62 Sn   -0.00000    0.02181   -0.00924
 63 O     0.00748    0.00910   -0.00132
 64 O    -0.00748    0.00910   -0.00132
 65 O     0.00000   -0.00832   -0.00712
 66 O     0.00000   -0.01982   -0.03765
 67 Sn    0.00000   -0.01674    0.05630
 68 Sn   -0.00000    0.04909    0.05085
 69 O    -0.02279   -0.05655    0.04155
 70 O     0.02279   -0.05655    0.04155
 71 O     0.00000   -0.01126   -0.03203
 72 O    -0.00000    0.04283    0.03131
 73 N    -0.00000    0.01444    0.04250
 74 N    -0.00000    0.02060   -0.14766

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.588563   24.442198    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.481618   26.112233    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.166421   27.171898    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:31:01  -3.51   +inf  -453.182384    3      1      
iter:   2  15:34:11  -4.01  -3.36  -453.237892    4      1      
iter:   3  15:37:22  -4.55  -3.04  -453.193415    4      1      
iter:   4  15:40:33  -5.03  -3.67  -453.190591    3      1      
iter:   5  15:43:43  -5.18  -3.97  -453.188688    3      1      
iter:   6  15:46:52  -5.66  -4.22  -453.189022    2      1      
iter:   7  15:50:01  -5.88  -4.45  -453.188734    3      1      
iter:   8  15:53:11  -6.28  -4.50  -453.189309    2      1      
iter:   9  15:56:21  -6.30  -4.59  -453.188918    3      1      
iter:  10  15:59:30  -6.85  -4.76  -453.189004    2      1      
iter:  11  16:02:40  -6.74  -4.83  -453.189137    2      1      
iter:  12  16:05:50  -7.27  -4.90  -453.189020    2      1      
iter:  13  16:09:00  -7.64  -5.05  -453.189026    2      1      

Converged after 13 iterations.

Dipole moment: (-61.815646, -26.236154, -0.924354) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.604322
Potential:     -766.387377
External:        +0.000000
XC:            -515.467379
Entropy (-ST):   -0.556954
Local:          +19.339885
--------------------------
Free energy:   -453.467503
Extrapolated:  -453.189026

Fermi level: -7.28691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40746    0.17100
  0   319     -7.39780    0.16709
  0   320     -7.27866    0.10653
  0   321     -7.13882    0.04117

  1   318     -7.41832    0.35031
  1   319     -7.40079    0.33664
  1   320     -7.27859    0.21298
  1   321     -6.80242    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.34123
  1 Sn   -0.00000    0.00681   -2.22253
  2 Sn   -0.00000    0.01060    1.65519
  3 O    -2.38974   -0.00256   -0.77532
  4 O     2.38974   -0.00256   -0.77532
  5 O     0.00000   -0.00895   -0.17648
  6 O     0.00000   -0.00471    0.11716
  7 Sn   -0.00000    0.02832    0.98059
  8 Sn   -0.00000    0.02320    0.62346
  9 O    -0.90328    0.02993   -0.08010
 10 O     0.90328    0.02993   -0.08010
 11 O     0.00000   -0.01672   -0.44947
 12 O     0.00000   -0.00363   -0.00118
 13 Sn    0.00000   -0.00083   -0.00293
 14 Sn   -0.00000    0.00041   -0.01877
 15 O     0.00330   -0.00919   -0.00647
 16 O    -0.00330   -0.00919   -0.00647
 17 O     0.00000   -0.00869    0.03924
 18 O    -0.00000    0.01258   -0.01825
 19 Sn    0.00000   -0.01253    0.04837
 20 Sn   -0.00000    0.00381    0.12649
 21 O    -0.02049   -0.01854   -0.01350
 22 O     0.02049   -0.01854   -0.01350
 23 O    -0.00000    0.03439   -0.03234
 24 O    -0.00000    0.00041    1.30526
 25 Sn    0.00000   -0.01737   -2.18345
 26 Sn    0.00000   -0.00325    1.60382
 27 O    -2.41204   -0.02038   -0.79297
 28 O     2.41204   -0.02038   -0.79297
 29 O    -0.00000    0.00726   -0.21330
 30 O    -0.00000    0.01196    0.18323
 31 Sn    0.00000   -0.04193    0.99123
 32 Sn    0.00000   -0.12369    0.39511
 33 O    -0.95760   -0.03522   -0.08924
 34 O     0.95760   -0.03522   -0.08924
 35 O     0.00000   -0.04262   -0.65449
 36 O    -0.00000    0.00777    0.03511
 37 Sn    0.00000   -0.00495   -0.01380
 38 Sn    0.00000   -0.03219    0.00417
 39 O     0.01748    0.00155    0.01363
 40 O    -0.01748    0.00155    0.01363
 41 O     0.00000   -0.00808    0.02383
 42 O    -0.00000    0.01234   -0.04039
 43 Sn   -0.00000    0.01496    0.07043
 44 Sn   -0.00000    0.00284   -0.21237
 45 O    -0.02310    0.00733    0.06578
 46 O     0.02310    0.00733    0.06578
 47 O     0.00000   -0.01446   -0.04526
 48 O     0.00000   -0.00247    1.34552
 49 Sn   -0.00000    0.01052   -2.19208
 50 Sn    0.00000   -0.00721    1.64106
 51 O    -2.41182    0.02303   -0.79057
 52 O     2.41182    0.02303   -0.79057
 53 O    -0.00000    0.00079   -0.16009
 54 O     0.00000   -0.00710    0.13508
 55 Sn   -0.00000    0.01474    0.98402
 56 Sn   -0.00000    0.08665    0.39796
 57 O    -0.98779   -0.01401   -0.03236
 58 O     0.98779   -0.01401   -0.03236
 59 O    -0.00000    0.02187   -0.54962
 60 O     0.00000   -0.02616    0.04476
 61 Sn   -0.00000    0.02642   -0.02518
 62 Sn   -0.00000    0.02177   -0.00895
 63 O     0.00756    0.00889   -0.00115
 64 O    -0.00756    0.00889   -0.00115
 65 O     0.00000   -0.00859   -0.00675
 66 O     0.00000   -0.01983   -0.03757
 67 Sn    0.00000   -0.01671    0.05860
 68 Sn   -0.00000    0.04875    0.05239
 69 O    -0.02313   -0.05691    0.04240
 70 O     0.02313   -0.05691    0.04240
 71 O     0.00000   -0.01079   -0.03015
 72 O    -0.00000    0.01526   -0.04176
 73 N    -0.00000    0.01997    0.11961
 74 N    -0.00000    0.05868   -0.20750

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.586996   24.442433    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.481980   26.111749    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.165930   27.171278    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:59  -5.20   +inf  -453.185748    3      1      
iter:   2  16:31:08  -5.21  -3.87  -453.200726    4      1      
iter:   3  16:34:18  -5.47  -3.50  -453.189478    3      1      
iter:   4  16:37:28  -6.12  -4.45  -453.189055    3      1      
iter:   5  16:40:37  -6.37  -4.85  -453.188930    2      1      
iter:   6  16:43:47  -6.80  -4.98  -453.189014    2      1      
iter:   7  16:46:57  -7.37  -5.26  -453.189018    2      1      
iter:   8  16:50:06  -7.82  -5.40  -453.189036    2      1      

Converged after 8 iterations.

Dipole moment: (-61.815677, -26.236155, -0.924512) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.587267
Potential:     -766.375388
External:        +0.000000
XC:            -515.462035
Entropy (-ST):   -0.556981
Local:          +19.339611
--------------------------
Free energy:   -453.467526
Extrapolated:  -453.189036

Fermi level: -7.28698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40751    0.17099
  0   319     -7.39787    0.16709
  0   320     -7.27880    0.10657
  0   321     -7.13881    0.04115

  1   318     -7.41839    0.35031
  1   319     -7.40086    0.33664
  1   320     -7.27872    0.21305
  1   321     -6.80241    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34109
  1 Sn   -0.00000    0.00681   -2.22196
  2 Sn   -0.00000    0.01060    1.65530
  3 O    -2.39010   -0.00256   -0.77533
  4 O     2.39010   -0.00256   -0.77533
  5 O     0.00000   -0.00895   -0.17629
  6 O     0.00000   -0.00471    0.11715
  7 Sn   -0.00000    0.02832    0.98061
  8 Sn   -0.00000    0.02318    0.62342
  9 O    -0.90325    0.02992   -0.08019
 10 O     0.90325    0.02992   -0.08019
 11 O     0.00000   -0.01670   -0.44965
 12 O     0.00000   -0.00363   -0.00152
 13 Sn    0.00000   -0.00093   -0.00261
 14 Sn   -0.00000    0.00033   -0.01842
 15 O     0.00332   -0.00923   -0.00659
 16 O    -0.00332   -0.00923   -0.00659
 17 O     0.00000   -0.00867    0.03942
 18 O    -0.00000    0.01261   -0.01788
 19 Sn    0.00000   -0.01309    0.04639
 20 Sn   -0.00000    0.00674    0.12274
 21 O    -0.01755   -0.02066   -0.01632
 22 O     0.01755   -0.02066   -0.01632
 23 O    -0.00000    0.03525   -0.03335
 24 O    -0.00000    0.00041    1.30512
 25 Sn    0.00000   -0.01738   -2.18288
 26 Sn    0.00000   -0.00325    1.60395
 27 O    -2.41239   -0.02038   -0.79298
 28 O     2.41239   -0.02038   -0.79298
 29 O    -0.00000    0.00726   -0.21312
 30 O    -0.00000    0.01196    0.18324
 31 Sn    0.00000   -0.04192    0.99119
 32 Sn    0.00000   -0.12369    0.39510
 33 O    -0.95757   -0.03521   -0.08933
 34 O     0.95757   -0.03521   -0.08933
 35 O     0.00000   -0.04261   -0.65469
 36 O    -0.00000    0.00777    0.03491
 37 Sn    0.00000   -0.00491   -0.01352
 38 Sn    0.00000   -0.03220    0.00452
 39 O     0.01749    0.00158    0.01340
 40 O    -0.01749    0.00158    0.01340
 41 O     0.00000   -0.00811    0.02376
 42 O    -0.00000    0.01235   -0.04031
 43 Sn   -0.00000    0.01481    0.07023
 44 Sn   -0.00000    0.00199   -0.21388
 45 O    -0.02548    0.00547    0.06800
 46 O     0.02548    0.00547    0.06800
 47 O     0.00000   -0.01479   -0.04649
 48 O     0.00000   -0.00244    1.34539
 49 Sn   -0.00000    0.01053   -2.19151
 50 Sn    0.00000   -0.00721    1.64117
 51 O    -2.41218    0.02303   -0.79059
 52 O     2.41218    0.02303   -0.79059
 53 O    -0.00000    0.00078   -0.15990
 54 O     0.00000   -0.00710    0.13507
 55 Sn   -0.00000    0.01473    0.98397
 56 Sn   -0.00000    0.08667    0.39793
 57 O    -0.98776   -0.01402   -0.03246
 58 O     0.98776   -0.01402   -0.03246
 59 O    -0.00000    0.02184   -0.54980
 60 O     0.00000   -0.02617    0.04450
 61 Sn   -0.00000    0.02644   -0.02508
 62 Sn   -0.00000    0.02187   -0.00869
 63 O     0.00755    0.00891   -0.00133
 64 O    -0.00755    0.00891   -0.00133
 65 O     0.00000   -0.00849   -0.00672
 66 O     0.00000   -0.01979   -0.03720
 67 Sn    0.00000   -0.01641    0.05729
 68 Sn   -0.00000    0.04742    0.04899
 69 O    -0.02313   -0.05682    0.04212
 70 O     0.02313   -0.05682    0.04212
 71 O     0.00000   -0.01107   -0.03159
 72 O     0.00000   -0.00870   -0.03391
 73 N     0.00000   -0.01105    0.14098
 74 N    -0.00000    0.03647   -0.20331

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.596158   24.445254    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.481198   26.112823    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.160075   27.171581    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:16:52  -3.70   +inf  -453.181642    3      1      
iter:   2  17:20:02  -4.03  -3.34  -453.243926    4      1      
iter:   3  17:23:12  -4.49  -3.00  -453.193089    4      1      
iter:   4  17:26:22  -5.00  -3.69  -453.190354    3      1      
iter:   5  17:29:32  -5.21  -3.99  -453.188527    3      1      
iter:   6  17:32:42  -5.57  -4.30  -453.188464    3      1      
iter:   7  17:35:52  -5.93  -4.39  -453.188544    3      1      
iter:   8  17:39:01  -6.28  -4.56  -453.188982    2      1      
iter:   9  17:42:11  -6.42  -4.67  -453.188614    3      1      
iter:  10  17:45:21  -6.89  -4.80  -453.188702    2      1      
iter:  11  17:48:31  -6.88  -4.85  -453.188657    3      1      
iter:  12  17:51:41  -7.29  -4.96  -453.188717    2      1      
iter:  13  17:54:51  -7.42  -5.13  -453.188701    2      1      

Converged after 13 iterations.

Dipole moment: (-61.815758, -26.238708, -0.924647) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.334338
Potential:     -766.167661
External:        +0.000000
XC:            -515.417089
Entropy (-ST):   -0.556928
Local:          +19.340174
--------------------------
Free energy:   -453.467166
Extrapolated:  -453.188701

Fermi level: -7.28733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40805    0.17107
  0   319     -7.39815    0.16707
  0   320     -7.27903    0.10651
  0   321     -7.13904    0.04111

  1   318     -7.41894    0.35046
  1   319     -7.40114    0.33659
  1   320     -7.27895    0.21292
  1   321     -6.80263    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34127
  1 Sn   -0.00000    0.00681   -2.22241
  2 Sn   -0.00000    0.01060    1.65519
  3 O    -2.38993   -0.00256   -0.77528
  4 O     2.38993   -0.00256   -0.77528
  5 O     0.00000   -0.00895   -0.17629
  6 O     0.00000   -0.00471    0.11722
  7 Sn   -0.00000    0.02831    0.98059
  8 Sn   -0.00000    0.02318    0.62337
  9 O    -0.90329    0.02994   -0.08005
 10 O     0.90329    0.02994   -0.08005
 11 O     0.00000   -0.01670   -0.44947
 12 O     0.00000   -0.00359   -0.00111
 13 Sn    0.00000   -0.00084   -0.00324
 14 Sn   -0.00000    0.00027   -0.01884
 15 O     0.00334   -0.00914   -0.00652
 16 O    -0.00334   -0.00914   -0.00652
 17 O     0.00000   -0.00842    0.03939
 18 O    -0.00000    0.01267   -0.01822
 19 Sn    0.00000   -0.01298    0.04672
 20 Sn   -0.00000    0.00227    0.16136
 21 O    -0.02388   -0.01429   -0.01050
 22 O     0.02388   -0.01429   -0.01050
 23 O    -0.00000    0.03442   -0.03304
 24 O    -0.00000    0.00041    1.30530
 25 Sn    0.00000   -0.01737   -2.18333
 26 Sn    0.00000   -0.00325    1.60383
 27 O    -2.41222   -0.02038   -0.79293
 28 O     2.41222   -0.02038   -0.79293
 29 O    -0.00000    0.00726   -0.21311
 30 O    -0.00000    0.01196    0.18330
 31 Sn    0.00000   -0.04192    0.99118
 32 Sn    0.00000   -0.12368    0.39498
 33 O    -0.95762   -0.03522   -0.08919
 34 O     0.95762   -0.03522   -0.08919
 35 O     0.00000   -0.04263   -0.65449
 36 O    -0.00000    0.00775    0.03527
 37 Sn    0.00000   -0.00513   -0.01431
 38 Sn    0.00000   -0.03212    0.00382
 39 O     0.01749    0.00161    0.01360
 40 O    -0.01749    0.00161    0.01360
 41 O     0.00000   -0.00830    0.02427
 42 O    -0.00000    0.01208   -0.04043
 43 Sn   -0.00000    0.01491    0.07107
 44 Sn   -0.00000    0.00330   -0.21223
 45 O    -0.02287    0.00686    0.06436
 46 O     0.02287    0.00686    0.06436
 47 O     0.00000   -0.01470   -0.04645
 48 O     0.00000   -0.00245    1.34557
 49 Sn   -0.00000    0.01052   -2.19195
 50 Sn    0.00000   -0.00721    1.64107
 51 O    -2.41201    0.02303   -0.79054
 52 O     2.41201    0.02303   -0.79054
 53 O    -0.00000    0.00079   -0.15990
 54 O     0.00000   -0.00710    0.13512
 55 Sn   -0.00000    0.01474    0.98399
 56 Sn   -0.00000    0.08666    0.39786
 57 O    -0.98781   -0.01402   -0.03232
 58 O     0.98781   -0.01402   -0.03232
 59 O    -0.00000    0.02186   -0.54963
 60 O     0.00000   -0.02619    0.04481
 61 Sn   -0.00000    0.02664   -0.02556
 62 Sn   -0.00000    0.02183   -0.00860
 63 O     0.00758    0.00877   -0.00121
 64 O    -0.00758    0.00877   -0.00121
 65 O     0.00000   -0.00865   -0.00637
 66 O     0.00000   -0.01974   -0.03732
 67 Sn    0.00000   -0.01620    0.05814
 68 Sn   -0.00000    0.04684    0.04909
 69 O    -0.02327   -0.05693    0.04188
 70 O     0.02327   -0.05693    0.04188
 71 O     0.00000   -0.01042   -0.03119
 72 O    -0.00000    0.04573   -0.10308
 73 N     0.00000   -0.01815    0.22561
 74 N    -0.00000    0.11653   -0.29357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.606701   24.448061    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.480291   26.114221    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.153656   27.171927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:13:01  -3.60   +inf  -453.182105    3      1      
iter:   2  18:16:11  -4.12  -3.44  -453.226830    4      1      
iter:   3  18:19:21  -4.59  -3.10  -453.190905    4      1      
iter:   4  18:22:30  -5.14  -3.87  -453.189533    3      1      
iter:   5  18:25:41  -5.34  -4.10  -453.188520    3      1      
iter:   6  18:28:50  -5.64  -4.37  -453.188495    3      1      
iter:   7  18:32:00  -5.87  -4.47  -453.188423    3      1      
iter:   8  18:35:10  -5.96  -4.58  -453.188579    3      1      
iter:   9  18:38:20  -6.48  -4.79  -453.188452    2      1      
iter:  10  18:41:29  -6.89  -4.81  -453.188630    2      1      
iter:  11  18:44:39  -7.11  -4.90  -453.188526    2      1      
iter:  12  18:47:48  -7.55  -5.06  -453.188561    2      1      

Converged after 12 iterations.

Dipole moment: (-61.815863, -26.241573, -0.925496) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.108023
Potential:     -765.983204
External:        +0.000000
XC:            -515.375298
Entropy (-ST):   -0.556775
Local:          +19.340306
--------------------------
Free energy:   -453.466948
Extrapolated:  -453.188561

Fermi level: -7.28787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40872    0.17112
  0   319     -7.39859    0.16702
  0   320     -7.27942    0.10642
  0   321     -7.13982    0.04119

  1   318     -7.41958    0.35053
  1   319     -7.40158    0.33651
  1   320     -7.27934    0.21274
  1   321     -6.80340    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34125
  1 Sn   -0.00000    0.00681   -2.22263
  2 Sn   -0.00000    0.01060    1.65494
  3 O    -2.38979   -0.00256   -0.77526
  4 O     2.38979   -0.00256   -0.77526
  5 O     0.00000   -0.00894   -0.17622
  6 O     0.00000   -0.00470    0.11731
  7 Sn   -0.00000    0.02830    0.98045
  8 Sn   -0.00000    0.02318    0.62324
  9 O    -0.90328    0.02994   -0.08012
 10 O     0.90328    0.02994   -0.08012
 11 O     0.00000   -0.01668   -0.44945
 12 O     0.00000   -0.00356   -0.00118
 13 Sn    0.00000   -0.00088   -0.00319
 14 Sn   -0.00000    0.00017   -0.01890
 15 O     0.00343   -0.00906   -0.00664
 16 O    -0.00343   -0.00906   -0.00664
 17 O     0.00000   -0.00819    0.03920
 18 O    -0.00000    0.01277   -0.01833
 19 Sn    0.00000   -0.01277    0.04755
 20 Sn    0.00000   -0.00384    0.19781
 21 O    -0.03031   -0.00811   -0.00391
 22 O     0.03031   -0.00811   -0.00391
 23 O    -0.00000    0.03344   -0.03272
 24 O    -0.00000    0.00041    1.30529
 25 Sn    0.00000   -0.01737   -2.18354
 26 Sn    0.00000   -0.00325    1.60357
 27 O    -2.41209   -0.02038   -0.79292
 28 O     2.41209   -0.02038   -0.79292
 29 O    -0.00000    0.00726   -0.21304
 30 O    -0.00000    0.01196    0.18339
 31 Sn    0.00000   -0.04193    0.99106
 32 Sn    0.00000   -0.12368    0.39484
 33 O    -0.95761   -0.03522   -0.08924
 34 O     0.95761   -0.03522   -0.08924
 35 O     0.00000   -0.04265   -0.65445
 36 O    -0.00000    0.00773    0.03529
 37 Sn    0.00000   -0.00524   -0.01457
 38 Sn    0.00000   -0.03203    0.00334
 39 O     0.01756    0.00166    0.01357
 40 O    -0.01756    0.00166    0.01357
 41 O     0.00000   -0.00851    0.02434
 42 O    -0.00000    0.01179   -0.04075
 43 Sn   -0.00000    0.01462    0.07240
 44 Sn   -0.00000    0.00418   -0.21060
 45 O    -0.02090    0.00738    0.06161
 46 O     0.02090    0.00738    0.06161
 47 O     0.00000   -0.01443   -0.04620
 48 O     0.00000   -0.00246    1.34555
 49 Sn   -0.00000    0.01052   -2.19217
 50 Sn    0.00000   -0.00721    1.64081
 51 O    -2.41187    0.02303   -0.79052
 52 O     2.41187    0.02303   -0.79052
 53 O    -0.00000    0.00078   -0.15983
 54 O     0.00000   -0.00710    0.13522
 55 Sn   -0.00000    0.01476    0.98387
 56 Sn   -0.00000    0.08666    0.39776
 57 O    -0.98780   -0.01402   -0.03237
 58 O     0.98780   -0.01402   -0.03237
 59 O    -0.00000    0.02185   -0.54963
 60 O     0.00000   -0.02620    0.04474
 61 Sn   -0.00000    0.02684   -0.02563
 62 Sn   -0.00000    0.02182   -0.00815
 63 O     0.00769    0.00862   -0.00130
 64 O    -0.00769    0.00862   -0.00130
 65 O     0.00000   -0.00873   -0.00637
 66 O     0.00000   -0.01976   -0.03744
 67 Sn    0.00000   -0.01572    0.05943
 68 Sn   -0.00000    0.04632    0.04941
 69 O    -0.02340   -0.05682    0.04225
 70 O     0.02340   -0.05682    0.04225
 71 O     0.00000   -0.00976   -0.03046
 72 O    -0.00000    0.05646   -0.14246
 73 N     0.00000   -0.02778    0.29703
 74 N    -0.00000    0.15839   -0.38384

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.617008   24.450716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.479409   26.115779    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.147017   27.172016    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:36  -3.60   +inf  -453.181578    3      1      
iter:   2  19:15:45  -4.10  -3.44  -453.227265    4      1      
iter:   3  19:18:55  -4.59  -3.10  -453.190988    4      1      
iter:   4  19:22:05  -5.07  -3.78  -453.188867    3      1      
iter:   5  19:25:14  -5.31  -4.11  -453.187730    3      1      
iter:   6  19:28:23  -5.63  -4.34  -453.187786    3      1      
iter:   7  19:31:33  -5.86  -4.47  -453.187710    3      1      
iter:   8  19:34:43  -6.08  -4.58  -453.188154    2      1      
iter:   9  19:37:53  -6.42  -4.71  -453.187829    3      1      
iter:  10  19:41:03  -6.99  -4.85  -453.187905    2      1      
iter:  11  19:44:12  -7.03  -5.03  -453.187899    2      1      
iter:  12  19:47:22  -7.66  -5.14  -453.187870    2      1      

Converged after 12 iterations.

Dipole moment: (-61.815966, -26.244605, -0.925949) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +808.949638
Potential:     -765.854571
External:        +0.000000
XC:            -515.345573
Entropy (-ST):   -0.556761
Local:          +19.341016
--------------------------
Free energy:   -453.466250
Extrapolated:  -453.187870

Fermi level: -7.28850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40956    0.17120
  0   319     -7.39916    0.16700
  0   320     -7.28004    0.10642
  0   321     -7.14017    0.04110

  1   318     -7.42047    0.35073
  1   319     -7.40214    0.33646
  1   320     -7.27996    0.21274
  1   321     -6.80373    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34103
  1 Sn   -0.00000    0.00681   -2.22262
  2 Sn   -0.00000    0.01060    1.65481
  3 O    -2.38998   -0.00256   -0.77545
  4 O     2.38998   -0.00256   -0.77545
  5 O     0.00000   -0.00894   -0.17620
  6 O     0.00000   -0.00470    0.11734
  7 Sn   -0.00000    0.02829    0.98036
  8 Sn   -0.00000    0.02317    0.62310
  9 O    -0.90329    0.02995   -0.08005
 10 O     0.90329    0.02995   -0.08005
 11 O     0.00000   -0.01667   -0.44937
 12 O     0.00000   -0.00352   -0.00101
 13 Sn    0.00000   -0.00092   -0.00341
 14 Sn   -0.00000    0.00003   -0.01891
 15 O     0.00349   -0.00900   -0.00653
 16 O    -0.00349   -0.00900   -0.00653
 17 O     0.00000   -0.00789    0.03949
 18 O    -0.00000    0.01285   -0.01790
 19 Sn    0.00000   -0.01306    0.04601
 20 Sn    0.00000   -0.00586    0.22784
 21 O    -0.03505   -0.00290    0.00078
 22 O     0.03505   -0.00290    0.00078
 23 O    -0.00000    0.03302   -0.03363
 24 O    -0.00000    0.00041    1.30506
 25 Sn    0.00000   -0.01737   -2.18354
 26 Sn    0.00000   -0.00325    1.60344
 27 O    -2.41228   -0.02038   -0.79310
 28 O     2.41228   -0.02038   -0.79310
 29 O    -0.00000    0.00726   -0.21301
 30 O    -0.00000    0.01196    0.18343
 31 Sn    0.00000   -0.04193    0.99093
 32 Sn    0.00000   -0.12367    0.39468
 33 O    -0.95762   -0.03521   -0.08918
 34 O     0.95762   -0.03521   -0.08918
 35 O     0.00000   -0.04266   -0.65438
 36 O    -0.00000    0.00771    0.03550
 37 Sn    0.00000   -0.00541   -0.01501
 38 Sn    0.00000   -0.03195    0.00297
 39 O     0.01757    0.00174    0.01372
 40 O    -0.01757    0.00174    0.01372
 41 O     0.00000   -0.00873    0.02492
 42 O    -0.00000    0.01156   -0.04049
 43 Sn   -0.00000    0.01454    0.07274
 44 Sn   -0.00000    0.00451   -0.21104
 45 O    -0.01930    0.00801    0.05894
 46 O     0.01930    0.00801    0.05894
 47 O     0.00000   -0.01436   -0.04773
 48 O     0.00000   -0.00246    1.34533
 49 Sn   -0.00000    0.01053   -2.19217
 50 Sn    0.00000   -0.00721    1.64069
 51 O    -2.41206    0.02303   -0.79070
 52 O     2.41206    0.02303   -0.79070
 53 O    -0.00000    0.00078   -0.15980
 54 O     0.00000   -0.00710    0.13524
 55 Sn   -0.00000    0.01476    0.98376
 56 Sn   -0.00000    0.08667    0.39763
 57 O    -0.98781   -0.01403   -0.03231
 58 O     0.98781   -0.01403   -0.03231
 59 O    -0.00000    0.02184   -0.54957
 60 O     0.00000   -0.02622    0.04488
 61 Sn   -0.00000    0.02709   -0.02593
 62 Sn   -0.00000    0.02189   -0.00765
 63 O     0.00772    0.00846   -0.00119
 64 O    -0.00772    0.00846   -0.00119
 65 O     0.00000   -0.00881   -0.00584
 66 O     0.00000   -0.01972   -0.03678
 67 Sn    0.00000   -0.01522    0.05877
 68 Sn   -0.00000    0.04468    0.04592
 69 O    -0.02355   -0.05677    0.04189
 70 O     0.02355   -0.05677    0.04189
 71 O     0.00000   -0.00921   -0.03160
 72 O     0.00000   -0.02104   -0.18732
 73 N     0.00000   -0.03855    0.32325
 74 N    -0.00000    0.16900   -0.43073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.624804   24.452900    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.478570   26.117309    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.139914   27.171479    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:01  -3.70   +inf  -453.184280    3      1      
iter:   2  20:12:11  -4.46  -3.85  -453.195110    3      1      
iter:   3  20:15:21  -4.95  -3.58  -453.186510    3      1      
iter:   4  20:18:30  -5.41  -4.28  -453.187271    3      1      
iter:   5  20:21:39  -5.59  -4.37  -453.186839    3      1      
iter:   6  20:24:48  -5.63  -4.56  -453.186780    3      1      
iter:   7  20:27:58  -5.90  -4.59  -453.186790    2      1      
iter:   8  20:31:08  -6.20  -4.71  -453.186912    2      1      
iter:   9  20:34:17  -6.71  -4.97  -453.186900    2      1      
iter:  10  20:37:26  -7.14  -5.04  -453.186808    2      1      
iter:  11  20:40:35  -7.35  -5.03  -453.187012    2      1      
iter:  12  20:43:45  -7.95  -5.15  -453.186914    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816053, -26.246972, -0.926752) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +808.868040
Potential:     -765.788175
External:        +0.000000
XC:            -515.331056
Entropy (-ST):   -0.556583
Local:          +19.342569
--------------------------
Free energy:   -453.465206
Extrapolated:  -453.186914

Fermi level: -7.28885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.41004    0.17125
  0   319     -7.39939    0.16695
  0   320     -7.28026    0.10634
  0   321     -7.14084    0.04120

  1   318     -7.42091    0.35080
  1   319     -7.40237    0.33635
  1   320     -7.28017    0.21259
  1   321     -6.80441    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34126
  1 Sn   -0.00000    0.00681   -2.22261
  2 Sn   -0.00000    0.01060    1.65503
  3 O    -2.38991   -0.00256   -0.77509
  4 O     2.38991   -0.00256   -0.77509
  5 O     0.00000   -0.00894   -0.17593
  6 O     0.00000   -0.00471    0.11757
  7 Sn   -0.00000    0.02829    0.98033
  8 Sn   -0.00000    0.02316    0.62304
  9 O    -0.90326    0.02995   -0.07992
 10 O     0.90326    0.02995   -0.07992
 11 O     0.00000   -0.01666   -0.44920
 12 O     0.00000   -0.00349   -0.00089
 13 Sn    0.00000   -0.00098   -0.00338
 14 Sn    0.00000   -0.00004   -0.01900
 15 O     0.00359   -0.00894   -0.00645
 16 O    -0.00359   -0.00894   -0.00645
 17 O     0.00000   -0.00775    0.03967
 18 O    -0.00000    0.01284   -0.01777
 19 Sn    0.00000   -0.01318    0.04575
 20 Sn    0.00000   -0.00722    0.25364
 21 O    -0.03933    0.00151    0.00516
 22 O     0.03933    0.00151    0.00516
 23 O    -0.00000    0.03251   -0.03398
 24 O    -0.00000    0.00041    1.30529
 25 Sn    0.00000   -0.01738   -2.18353
 26 Sn    0.00000   -0.00325    1.60366
 27 O    -2.41221   -0.02038   -0.79274
 28 O     2.41221   -0.02038   -0.79274
 29 O    -0.00000    0.00726   -0.21275
 30 O    -0.00000    0.01196    0.18365
 31 Sn    0.00000   -0.04193    0.99091
 32 Sn    0.00000   -0.12366    0.39460
 33 O    -0.95759   -0.03521   -0.08904
 34 O     0.95759   -0.03521   -0.08904
 35 O     0.00000   -0.04267   -0.65420
 36 O    -0.00000    0.00769    0.03565
 37 Sn    0.00000   -0.00547   -0.01510
 38 Sn    0.00000   -0.03188    0.00266
 39 O     0.01765    0.00176    0.01386
 40 O    -0.01765    0.00176    0.01386
 41 O     0.00000   -0.00893    0.02518
 42 O    -0.00000    0.01133   -0.04047
 43 Sn   -0.00000    0.01446    0.07353
 44 Sn   -0.00000    0.00495   -0.21064
 45 O    -0.01828    0.00806    0.05738
 46 O     0.01828    0.00806    0.05738
 47 O     0.00000   -0.01432   -0.04848
 48 O     0.00000   -0.00245    1.34556
 49 Sn   -0.00000    0.01053   -2.19216
 50 Sn    0.00000   -0.00721    1.64091
 51 O    -2.41199    0.02303   -0.79034
 52 O     2.41199    0.02303   -0.79034
 53 O    -0.00000    0.00078   -0.15954
 54 O     0.00000   -0.00710    0.13547
 55 Sn   -0.00000    0.01477    0.98375
 56 Sn   -0.00000    0.08667    0.39757
 57 O    -0.98778   -0.01403   -0.03217
 58 O     0.98778   -0.01403   -0.03217
 59 O    -0.00000    0.02184   -0.54941
 60 O     0.00000   -0.02622    0.04498
 61 Sn   -0.00000    0.02723   -0.02590
 62 Sn   -0.00000    0.02187   -0.00736
 63 O     0.00782    0.00837   -0.00110
 64 O    -0.00782    0.00837   -0.00110
 65 O     0.00000   -0.00880   -0.00553
 66 O     0.00000   -0.01958   -0.03656
 67 Sn    0.00000   -0.01497    0.05908
 68 Sn   -0.00000    0.04351    0.04470
 69 O    -0.02359   -0.05657    0.04201
 70 O     0.02359   -0.05657    0.04201
 71 O     0.00000   -0.00871   -0.03177
 72 O     0.00000   -0.01488   -0.22666
 73 N     0.00000   -0.03026    0.30441
 74 N    -0.00000    0.19848   -0.39568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.630410   24.453927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.477800   26.119084    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.132580   27.170696    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:05:32  -3.77   +inf  -453.185230    3      1      
iter:   2  21:08:42  -4.55  -4.21  -453.188470    3      1      
iter:   3  21:11:52  -5.02  -4.01  -453.185939    3      1      
iter:   4  21:15:01  -5.39  -4.45  -453.186280    2      1      
iter:   5  21:18:11  -5.49  -4.55  -453.185814    3      1      
iter:   6  21:21:21  -5.59  -4.50  -453.186186    3      1      
iter:   7  21:24:30  -6.06  -4.88  -453.186181    2      1      
iter:   8  21:27:41  -6.36  -4.96  -453.186176    2      1      
iter:   9  21:30:50  -6.81  -5.14  -453.186198    2      1      
iter:  10  21:34:00  -7.35  -5.24  -453.186153    2      1      
iter:  11  21:37:10  -7.63  -5.28  -453.186183    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816111, -26.248567, -0.927261) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +808.890707
Potential:     -765.806076
External:        +0.000000
XC:            -515.336366
Entropy (-ST):   -0.556538
Local:          +19.343821
--------------------------
Free energy:   -453.464452
Extrapolated:  -453.186183

Fermi level: -7.28928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.41062    0.17131
  0   319     -7.39978    0.16693
  0   320     -7.28066    0.10633
  0   321     -7.14131    0.04122

  1   318     -7.42147    0.35089
  1   319     -7.40275    0.33632
  1   320     -7.28057    0.21255
  1   321     -6.80488    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34107
  1 Sn   -0.00000    0.00681   -2.22270
  2 Sn   -0.00000    0.01060    1.65493
  3 O    -2.38999   -0.00256   -0.77496
  4 O     2.38999   -0.00256   -0.77496
  5 O     0.00000   -0.00894   -0.17560
  6 O     0.00000   -0.00470    0.11777
  7 Sn   -0.00000    0.02828    0.98021
  8 Sn   -0.00000    0.02314    0.62290
  9 O    -0.90321    0.02995   -0.07985
 10 O     0.90321    0.02995   -0.07985
 11 O     0.00000   -0.01664   -0.44911
 12 O     0.00000   -0.00347   -0.00091
 13 Sn    0.00000   -0.00106   -0.00321
 14 Sn    0.00000   -0.00017   -0.01899
 15 O     0.00367   -0.00890   -0.00643
 16 O    -0.00367   -0.00890   -0.00643
 17 O     0.00000   -0.00753    0.03974
 18 O    -0.00000    0.01297   -0.01776
 19 Sn    0.00000   -0.01337    0.04515
 20 Sn    0.00000   -0.00896    0.26485
 21 O    -0.04127    0.00360    0.00734
 22 O     0.04127    0.00360    0.00734
 23 O    -0.00000    0.03235   -0.03448
 24 O    -0.00000    0.00041    1.30511
 25 Sn    0.00000   -0.01738   -2.18363
 26 Sn    0.00000   -0.00325    1.60357
 27 O    -2.41228   -0.02038   -0.79260
 28 O     2.41228   -0.02038   -0.79260
 29 O    -0.00000    0.00726   -0.21242
 30 O    -0.00000    0.01196    0.18385
 31 Sn    0.00000   -0.04192    0.99073
 32 Sn    0.00000   -0.12366    0.39449
 33 O    -0.95755   -0.03519   -0.08897
 34 O     0.95755   -0.03519   -0.08897
 35 O     0.00000   -0.04268   -0.65413
 36 O    -0.00000    0.00767    0.03572
 37 Sn    0.00000   -0.00553   -0.01521
 38 Sn    0.00000   -0.03183    0.00247
 39 O     0.01768    0.00182    0.01385
 40 O    -0.01768    0.00182    0.01385
 41 O     0.00000   -0.00907    0.02530
 42 O    -0.00000    0.01117   -0.04070
 43 Sn   -0.00000    0.01436    0.07389
 44 Sn   -0.00000    0.00520   -0.21075
 45 O    -0.01741    0.00869    0.05597
 46 O     0.01741    0.00869    0.05597
 47 O     0.00000   -0.01446   -0.04942
 48 O     0.00000   -0.00245    1.34537
 49 Sn   -0.00000    0.01053   -2.19225
 50 Sn    0.00000   -0.00721    1.64080
 51 O    -2.41207    0.02303   -0.79021
 52 O     2.41207    0.02303   -0.79021
 53 O    -0.00000    0.00078   -0.15921
 54 O     0.00000   -0.00710    0.13566
 55 Sn   -0.00000    0.01477    0.98358
 56 Sn   -0.00000    0.08668    0.39746
 57 O    -0.98774   -0.01405   -0.03210
 58 O     0.98774   -0.01405   -0.03210
 59 O    -0.00000    0.02182   -0.54933
 60 O     0.00000   -0.02624    0.04498
 61 Sn   -0.00000    0.02740   -0.02594
 62 Sn   -0.00000    0.02196   -0.00705
 63 O     0.00787    0.00827   -0.00112
 64 O    -0.00787    0.00827   -0.00112
 65 O     0.00000   -0.00884   -0.00552
 66 O     0.00000   -0.01962   -0.03645
 67 Sn    0.00000   -0.01457    0.05897
 68 Sn   -0.00000    0.04261    0.04318
 69 O    -0.02371   -0.05664    0.04183
 70 O     0.02371   -0.05664    0.04183
 71 O     0.00000   -0.00833   -0.03233
 72 O     0.00000   -0.00490   -0.23654
 73 N     0.00000   -0.01317    0.24961
 74 N    -0.00000    0.20697   -0.32767

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.635328   24.453780    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.476944   26.121177    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.125450   27.169940    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:19  -3.80   +inf  -453.190411    3      1      
iter:   2  22:02:28  -4.42  -3.75  -453.179041    4      1      
iter:   3  22:05:38  -4.91  -3.42  -453.185405    3      1      
iter:   4  22:08:48  -5.34  -4.31  -453.185614    3      1      
iter:   5  22:11:58  -5.47  -4.46  -453.185408    2      1      
iter:   6  22:15:08  -5.56  -4.44  -453.185842    3      1      
iter:   7  22:18:18  -5.99  -4.68  -453.185835    2      1      
iter:   8  22:21:28  -6.30  -4.77  -453.185778    3      1      
iter:   9  22:24:38  -6.73  -4.99  -453.185656    2      1      
iter:  10  22:27:48  -7.05  -4.97  -453.185748    2      1      
iter:  11  22:30:58  -7.34  -5.19  -453.185786    2      1      
iter:  12  22:34:07  -7.84  -5.20  -453.185709    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816119, -26.249588, -0.927635) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.023653
Potential:     -765.914375
External:        +0.000000
XC:            -515.361680
Entropy (-ST):   -0.556617
Local:          +19.345001
--------------------------
Free energy:   -453.464017
Extrapolated:  -453.185709

Fermi level: -7.28976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.41101    0.17128
  0   319     -7.40028    0.16694
  0   320     -7.28126    0.10639
  0   321     -7.14150    0.04112

  1   318     -7.42193    0.35087
  1   319     -7.40327    0.33634
  1   320     -7.28117    0.21268
  1   321     -6.80504    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34101
  1 Sn   -0.00000    0.00681   -2.22251
  2 Sn   -0.00000    0.01060    1.65493
  3 O    -2.39030   -0.00256   -0.77541
  4 O     2.39030   -0.00256   -0.77541
  5 O     0.00000   -0.00894   -0.17593
  6 O     0.00000   -0.00470    0.11755
  7 Sn   -0.00000    0.02828    0.98025
  8 Sn   -0.00000    0.02314    0.62282
  9 O    -0.90325    0.02995   -0.07985
 10 O     0.90325    0.02995   -0.07985
 11 O     0.00000   -0.01664   -0.44910
 12 O     0.00000   -0.00347   -0.00083
 13 Sn    0.00000   -0.00113   -0.00312
 14 Sn    0.00000   -0.00019   -0.01875
 15 O     0.00364   -0.00888   -0.00626
 16 O    -0.00364   -0.00888   -0.00626
 17 O     0.00000   -0.00747    0.04018
 18 O    -0.00000    0.01292   -0.01700
 19 Sn    0.00000   -0.01350    0.04410
 20 Sn    0.00000   -0.00916    0.26029
 21 O    -0.04267    0.00493    0.00913
 22 O     0.04267    0.00493    0.00913
 23 O    -0.00000    0.03210   -0.03480
 24 O    -0.00000    0.00041    1.30504
 25 Sn    0.00000   -0.01738   -2.18343
 26 Sn    0.00000   -0.00325    1.60357
 27 O    -2.41259   -0.02038   -0.79306
 28 O     2.41259   -0.02038   -0.79306
 29 O    -0.00000    0.00726   -0.21275
 30 O    -0.00000    0.01196    0.18364
 31 Sn    0.00000   -0.04192    0.99080
 32 Sn    0.00000   -0.12366    0.39440
 33 O    -0.95759   -0.03519   -0.08896
 34 O     0.95759   -0.03519   -0.08896
 35 O     0.00000   -0.04268   -0.65412
 36 O    -0.00000    0.00766    0.03581
 37 Sn    0.00000   -0.00552   -0.01512
 38 Sn    0.00000   -0.03184    0.00251
 39 O     0.01764    0.00182    0.01405
 40 O    -0.01764    0.00182    0.01405
 41 O     0.00000   -0.00917    0.02562
 42 O    -0.00000    0.01114   -0.04008
 43 Sn   -0.00000    0.01436    0.07364
 44 Sn   -0.00000    0.00503   -0.21146
 45 O    -0.01569    0.01013    0.05433
 46 O     0.01569    0.01013    0.05433
 47 O     0.00000   -0.01434   -0.04991
 48 O     0.00000   -0.00244    1.34531
 49 Sn   -0.00000    0.01053   -2.19206
 50 Sn    0.00000   -0.00721    1.64081
 51 O    -2.41238    0.02303   -0.79066
 52 O     2.41238    0.02303   -0.79066
 53 O    -0.00000    0.00078   -0.15955
 54 O     0.00000   -0.00710    0.13545
 55 Sn   -0.00000    0.01478    0.98362
 56 Sn   -0.00000    0.08668    0.39739
 57 O    -0.98778   -0.01405   -0.03210
 58 O     0.98778   -0.01405   -0.03210
 59 O    -0.00000    0.02183   -0.54934
 60 O     0.00000   -0.02623    0.04506
 61 Sn   -0.00000    0.02748   -0.02592
 62 Sn   -0.00000    0.02199   -0.00664
 63 O     0.00782    0.00823   -0.00097
 64 O    -0.00782    0.00823   -0.00097
 65 O     0.00000   -0.00882   -0.00513
 66 O     0.00000   -0.01958   -0.03580
 67 Sn    0.00000   -0.01441    0.05845
 68 Sn   -0.00000    0.04214    0.04136
 69 O    -0.02366   -0.05651    0.04182
 70 O     0.02366   -0.05651    0.04182
 71 O     0.00000   -0.00814   -0.03266
 72 O     0.00000   -0.01820   -0.23328
 73 N    -0.00000    0.01016    0.15472
 74 N    -0.00000    0.16058   -0.26421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.630147   24.451304    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.477100   26.121267    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.125725   27.168883    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:03  -4.24   +inf  -453.207260    3      1      
iter:   2  22:59:13  -4.13  -3.30  -453.193425    5      1      
iter:   3  23:02:23  -4.43  -2.91  -453.187754    4      1      
iter:   4  23:05:32  -5.34  -3.89  -453.186572    3      1      
iter:   5  23:08:42  -5.57  -4.12  -453.186011    2      1      
iter:   6  23:11:52  -5.88  -4.26  -453.186257    3      1      
iter:   7  23:15:02  -6.03  -4.45  -453.186446    3      1      
iter:   8  23:18:12  -6.09  -4.68  -453.186680    3      1      
iter:   9  23:21:22  -6.51  -4.66  -453.186489    3      1      
iter:  10  23:24:32  -7.12  -4.87  -453.186521    2      1      
iter:  11  23:27:42  -7.21  -4.96  -453.186456    2      1      
iter:  12  23:30:52  -7.58  -5.12  -453.186515    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816047, -26.247693, -0.929172) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.329723
Potential:     -766.163121
External:        +0.000000
XC:            -515.419083
Entropy (-ST):   -0.556637
Local:          +19.344284
--------------------------
Free energy:   -453.464834
Extrapolated:  -453.186515

Fermi level: -7.29059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.41158    0.17117
  0   319     -7.40115    0.16696
  0   320     -7.28208    0.10638
  0   321     -7.14268    0.04124

  1   318     -7.42248    0.35067
  1   319     -7.40415    0.33639
  1   320     -7.28199    0.21267
  1   321     -6.80626    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34149
  1 Sn   -0.00000    0.00681   -2.22236
  2 Sn   -0.00000    0.01060    1.65517
  3 O    -2.39028   -0.00256   -0.77509
  4 O     2.39028   -0.00256   -0.77509
  5 O     0.00000   -0.00894   -0.17586
  6 O     0.00000   -0.00470    0.11747
  7 Sn   -0.00000    0.02828    0.98046
  8 Sn   -0.00000    0.02313    0.62292
  9 O    -0.90322    0.02994   -0.07991
 10 O     0.90322    0.02994   -0.07991
 11 O     0.00000   -0.01664   -0.44936
 12 O     0.00000   -0.00349   -0.00118
 13 Sn    0.00000   -0.00117   -0.00239
 14 Sn    0.00000   -0.00022   -0.01816
 15 O     0.00361   -0.00893   -0.00632
 16 O    -0.00361   -0.00893   -0.00632
 17 O     0.00000   -0.00760    0.04000
 18 O    -0.00000    0.01290   -0.01705
 19 Sn    0.00000   -0.01406    0.04303
 20 Sn    0.00000   -0.00531    0.22908
 21 O    -0.03753   -0.00047    0.00436
 22 O     0.03753   -0.00047    0.00436
 23 O    -0.00000    0.03268   -0.03501
 24 O    -0.00000    0.00041    1.30552
 25 Sn    0.00000   -0.01738   -2.18329
 26 Sn    0.00000   -0.00325    1.60382
 27 O    -2.41258   -0.02038   -0.79274
 28 O     2.41258   -0.02038   -0.79274
 29 O    -0.00000    0.00726   -0.21270
 30 O    -0.00000    0.01196    0.18356
 31 Sn    0.00000   -0.04191    0.99096
 32 Sn    0.00000   -0.12365    0.39452
 33 O    -0.95757   -0.03518   -0.08904
 34 O     0.95757   -0.03518   -0.08904
 35 O     0.00000   -0.04268   -0.65438
 36 O    -0.00000    0.00768    0.03552
 37 Sn    0.00000   -0.00543   -0.01451
 38 Sn    0.00000   -0.03187    0.00321
 39 O     0.01760    0.00182    0.01383
 40 O    -0.01760    0.00182    0.01383
 41 O     0.00000   -0.00900    0.02507
 42 O    -0.00000    0.01139   -0.04037
 43 Sn   -0.00000    0.01424    0.07303
 44 Sn   -0.00000    0.00368   -0.21223
 45 O    -0.01621    0.01081    0.05541
 46 O     0.01621    0.01081    0.05541
 47 O     0.00000   -0.01437   -0.05010
 48 O     0.00000   -0.00243    1.34579
 49 Sn   -0.00000    0.01054   -2.19191
 50 Sn    0.00000   -0.00721    1.64105
 51 O    -2.41236    0.02303   -0.79035
 52 O     2.41236    0.02303   -0.79035
 53 O    -0.00000    0.00078   -0.15948
 54 O     0.00000   -0.00710    0.13537
 55 Sn   -0.00000    0.01476    0.98378
 56 Sn   -0.00000    0.08669    0.39748
 57 O    -0.98776   -0.01406   -0.03218
 58 O     0.98776   -0.01406   -0.03218
 59 O    -0.00000    0.02182   -0.54958
 60 O     0.00000   -0.02623    0.04474
 61 Sn   -0.00000    0.02738   -0.02541
 62 Sn   -0.00000    0.02208   -0.00634
 63 O     0.00778    0.00830   -0.00111
 64 O    -0.00778    0.00830   -0.00111
 65 O     0.00000   -0.00877   -0.00560
 66 O     0.00000   -0.01970   -0.03585
 67 Sn    0.00000   -0.01410    0.05752
 68 Sn   -0.00000    0.04231    0.04012
 69 O    -0.02337   -0.05630    0.04142
 70 O     0.02337   -0.05630    0.04142
 71 O     0.00000   -0.00858   -0.03322
 72 O     0.00000   -0.01249   -0.20990
 73 N    -0.00000    0.03530    0.00824
 74 N    -0.00000    0.07735   -0.12075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.615756   24.441066    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.476985   26.122741    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.119940   27.164579    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:06  -3.20   +inf  -453.276865    4      1      
iter:   2  23:46:16  -3.18  -2.84  -453.360455    6      1      
iter:   3  23:49:25  -3.58  -2.55  -453.207139    4      1      
iter:   4  23:52:35  -4.22  -3.07  -453.189774    4      1      
iter:   5  23:55:44  -4.44  -3.40  -453.186117    3      1      
iter:   6  23:58:53  -4.83  -3.72  -453.187432    3      1      
iter:   7  00:02:03  -4.91  -3.86  -453.187770    4      1      
iter:   8  00:05:12  -5.43  -3.80  -453.187186    3      1      
iter:   9  00:08:22  -5.27  -4.16  -453.187172    3      1      
iter:  10  00:11:31  -5.80  -4.31  -453.186965    3      1      
iter:  11  00:14:40  -6.10  -4.35  -453.187173    3      1      
iter:  12  00:17:51  -6.29  -4.37  -453.187043    3      1      
iter:  13  00:21:00  -6.49  -4.60  -453.187088    3      1      
iter:  14  00:24:10  -6.68  -4.68  -453.186949    2      1      
iter:  15  00:27:19  -6.67  -4.82  -453.186943    2      1      
iter:  16  00:30:29  -7.49  -4.96  -453.186909    2      1      

Converged after 16 iterations.

Dipole moment: (-61.815665, -26.240335, -0.928756) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.383035
Potential:     -767.017347
External:        +0.000000
XC:            -515.616133
Entropy (-ST):   -0.557286
Local:          +19.342179
--------------------------
Free energy:   -453.465552
Extrapolated:  -453.186909

Fermi level: -7.29107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.41134    0.17089
  0   319     -7.40218    0.16718
  0   320     -7.28295    0.10660
  0   321     -7.14262    0.04105

  1   318     -7.42224    0.35013
  1   319     -7.40523    0.33687
  1   320     -7.28287    0.21311
  1   321     -6.80618    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34008
  1 Sn   -0.00000    0.00681   -2.22393
  2 Sn   -0.00000    0.01060    1.65185
  3 O    -2.39095   -0.00256   -0.77664
  4 O     2.39095   -0.00256   -0.77664
  5 O     0.00000   -0.00895   -0.17589
  6 O     0.00000   -0.00471    0.11737
  7 Sn   -0.00000    0.02833    0.97996
  8 Sn   -0.00000    0.02316    0.62324
  9 O    -0.90318    0.02993   -0.08017
 10 O     0.90318    0.02993   -0.08017
 11 O     0.00000   -0.01666   -0.44940
 12 O     0.00000   -0.00354   -0.00180
 13 Sn    0.00000   -0.00153   -0.00070
 14 Sn    0.00000   -0.00004   -0.01796
 15 O     0.00335   -0.00898   -0.00629
 16 O    -0.00335   -0.00898   -0.00629
 17 O     0.00000   -0.00818    0.03972
 18 O    -0.00000    0.01275   -0.01725
 19 Sn    0.00000   -0.01259    0.04783
 20 Sn    0.00000   -0.00157    0.10834
 21 O    -0.02828   -0.01242   -0.00272
 22 O     0.02828   -0.01242   -0.00272
 23 O    -0.00000    0.03369   -0.03175
 24 O    -0.00000    0.00041    1.30412
 25 Sn    0.00000   -0.01737   -2.18486
 26 Sn    0.00000   -0.00325    1.60049
 27 O    -2.41325   -0.02038   -0.79429
 28 O     2.41325   -0.02038   -0.79429
 29 O    -0.00000    0.00726   -0.21274
 30 O    -0.00000    0.01197    0.18345
 31 Sn    0.00000   -0.04197    0.99053
 32 Sn    0.00000   -0.12370    0.39499
 33 O    -0.95752   -0.03519   -0.08930
 34 O     0.95752   -0.03519   -0.08930
 35 O     0.00000   -0.04264   -0.65439
 36 O    -0.00000    0.00768    0.03485
 37 Sn    0.00000   -0.00476   -0.01280
 38 Sn    0.00000   -0.03196    0.00371
 39 O     0.01741    0.00167    0.01375
 40 O    -0.01741    0.00167    0.01375
 41 O     0.00000   -0.00848    0.02317
 42 O    -0.00000    0.01228   -0.04070
 43 Sn   -0.00000    0.01342    0.07547
 44 Sn   -0.00000    0.00030   -0.20653
 45 O    -0.01502    0.01525    0.05902
 46 O     0.01502    0.01525    0.05902
 47 O     0.00000   -0.01421   -0.04502
 48 O     0.00000   -0.00244    1.34438
 49 Sn   -0.00000    0.01053   -2.19350
 50 Sn    0.00000   -0.00721    1.63772
 51 O    -2.41303    0.02302   -0.79190
 52 O     2.41303    0.02302   -0.79190
 53 O    -0.00000    0.00079   -0.15952
 54 O     0.00000   -0.00711    0.13527
 55 Sn   -0.00000    0.01476    0.98331
 56 Sn   -0.00000    0.08670    0.39789
 57 O    -0.98770   -0.01404   -0.03244
 58 O     0.98770   -0.01404   -0.03244
 59 O    -0.00000    0.02181   -0.54958
 60 O     0.00000   -0.02618    0.04418
 61 Sn   -0.00000    0.02702   -0.02408
 62 Sn   -0.00000    0.02199   -0.00702
 63 O     0.00754    0.00853   -0.00110
 64 O    -0.00754    0.00853   -0.00110
 65 O     0.00000   -0.00874   -0.00738
 66 O     0.00000   -0.02025   -0.03678
 67 Sn    0.00000   -0.01499    0.06087
 68 Sn   -0.00000    0.04797    0.05145
 69 O    -0.02301   -0.05660    0.04416
 70 O     0.02301   -0.05660    0.04416
 71 O     0.00000   -0.01000   -0.02901
 72 O     0.00000   -0.00556   -0.06447
 73 N    -0.00000    0.19810   -0.48284
 74 N     0.00000   -0.08501    0.37659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.611090   24.435818    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.477527   26.122348    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.117578   27.164597    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:48  -4.03   +inf  -453.205835    4      1      
iter:   2  00:48:57  -4.10  -3.31  -453.188726    4      1      
iter:   3  00:52:07  -4.34  -2.96  -453.190221    4      1      
iter:   4  00:55:16  -5.25  -3.76  -453.187749    3      1      
iter:   5  00:58:26  -5.54  -4.14  -453.187315    3      1      
iter:   6  01:01:36  -5.71  -4.41  -453.187237    3      1      
iter:   7  01:04:46  -5.72  -4.39  -453.187379    3      1      
iter:   8  01:07:56  -6.04  -4.62  -453.187302    3      1      
iter:   9  01:11:06  -6.62  -4.74  -453.187162    2      1      
iter:  10  01:14:16  -7.29  -4.86  -453.187243    2      1      
iter:  11  01:17:27  -7.29  -4.89  -453.187073    2      1      
iter:  12  01:20:37  -7.44  -5.06  -453.187171    2      1      

Converged after 12 iterations.

Dipole moment: (-61.815398, -26.237858, -0.925790) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.405212
Potential:     -767.032497
External:        +0.000000
XC:            -515.619423
Entropy (-ST):   -0.557470
Local:          +19.338271
--------------------------
Free energy:   -453.465906
Extrapolated:  -453.187171

Fermi level: -7.28797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40774    0.17069
  0   319     -7.39921    0.16724
  0   320     -7.27992    0.10664
  0   321     -7.13994    0.04120

  1   318     -7.41869    0.34980
  1   319     -7.40229    0.33701
  1   320     -7.27984    0.21320
  1   321     -6.80361    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34088
  1 Sn   -0.00000    0.00681   -2.22193
  2 Sn   -0.00000    0.01060    1.65569
  3 O    -2.38972   -0.00256   -0.77477
  4 O     2.38972   -0.00256   -0.77477
  5 O     0.00000   -0.00894   -0.17618
  6 O     0.00000   -0.00470    0.11699
  7 Sn   -0.00000    0.02831    0.98113
  8 Sn   -0.00000    0.02314    0.62392
  9 O    -0.90318    0.02993   -0.08016
 10 O     0.90318    0.02993   -0.08016
 11 O     0.00000   -0.01666   -0.44984
 12 O     0.00000   -0.00355   -0.00191
 13 Sn    0.00000   -0.00144   -0.00102
 14 Sn    0.00000   -0.00004   -0.01787
 15 O     0.00313   -0.00908   -0.00663
 16 O    -0.00313   -0.00908   -0.00663
 17 O     0.00000   -0.00806    0.03949
 18 O    -0.00000    0.01275   -0.01774
 19 Sn    0.00000   -0.01347    0.04402
 20 Sn   -0.00000    0.00112    0.03500
 21 O    -0.02033   -0.02095   -0.01054
 22 O     0.02033   -0.02095   -0.01054
 23 O    -0.00000    0.03420   -0.03047
 24 O    -0.00000    0.00041    1.30491
 25 Sn    0.00000   -0.01738   -2.18286
 26 Sn    0.00000   -0.00325    1.60434
 27 O    -2.41202   -0.02038   -0.79242
 28 O     2.41202   -0.02038   -0.79242
 29 O    -0.00000    0.00726   -0.21301
 30 O    -0.00000    0.01196    0.18310
 31 Sn    0.00000   -0.04192    0.99164
 32 Sn    0.00000   -0.12368    0.39562
 33 O    -0.95752   -0.03518   -0.08929
 34 O     0.95752   -0.03518   -0.08929
 35 O     0.00000   -0.04262   -0.65483
 36 O    -0.00000    0.00772    0.03471
 37 Sn    0.00000   -0.00486   -0.01284
 38 Sn    0.00000   -0.03215    0.00380
 39 O     0.01719    0.00173    0.01341
 40 O    -0.01719    0.00173    0.01341
 41 O     0.00000   -0.00826    0.02263
 42 O    -0.00000    0.01268   -0.04151
 43 Sn   -0.00000    0.01386    0.07248
 44 Sn    0.00000   -0.00054   -0.20724
 45 O    -0.01201    0.02029    0.05590
 46 O     0.01201    0.02029    0.05590
 47 O     0.00000   -0.01424   -0.04260
 48 O     0.00000   -0.00244    1.34518
 49 Sn   -0.00000    0.01053   -2.19148
 50 Sn    0.00000   -0.00721    1.64157
 51 O    -2.41180    0.02303   -0.79003
 52 O     2.41180    0.02303   -0.79003
 53 O    -0.00000    0.00078   -0.15980
 54 O     0.00000   -0.00710    0.13491
 55 Sn   -0.00000    0.01474    0.98439
 56 Sn   -0.00000    0.08670    0.39852
 57 O    -0.98771   -0.01405   -0.03243
 58 O     0.98771   -0.01405   -0.03243
 59 O    -0.00000    0.02180   -0.55000
 60 O     0.00000   -0.02622    0.04405
 61 Sn   -0.00000    0.02700   -0.02444
 62 Sn   -0.00000    0.02218   -0.00731
 63 O     0.00728    0.00856   -0.00140
 64 O    -0.00728    0.00856   -0.00140
 65 O     0.00000   -0.00897   -0.00797
 66 O     0.00000   -0.02058   -0.03735
 67 Sn    0.00000   -0.01469    0.05861
 68 Sn   -0.00000    0.04836    0.04868
 69 O    -0.02249   -0.05664    0.04251
 70 O     0.02249   -0.05664    0.04251
 71 O     0.00000   -0.01053   -0.02811
 72 O    -0.00000    0.02507    0.02235
 73 N    -0.00000    0.14134   -0.30507
 74 N     0.00000   -0.01488    0.19023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.602476   24.427662    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.478407   26.122175    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.113335   27.164246    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:31:31  -3.60   +inf  -453.208913    4      1      
iter:   2  01:34:41  -3.88  -3.23  -453.193238    5      1      
iter:   3  01:37:51  -4.22  -2.90  -453.190500    4      1      
iter:   4  01:41:01  -5.04  -3.64  -453.186482    3      1      
iter:   5  01:44:10  -5.30  -4.08  -453.186109    3      1      
iter:   6  01:47:21  -5.53  -4.25  -453.186216    3      1      
iter:   7  01:50:31  -5.34  -4.30  -453.186361    3      1      
iter:   8  01:53:42  -5.83  -4.43  -453.186258    3      1      
iter:   9  01:56:51  -6.12  -4.54  -453.185904    3      1      
iter:  10  02:00:01  -6.89  -4.74  -453.185995    2      1      
iter:  11  02:03:12  -6.82  -4.80  -453.186017    2      1      
iter:  12  02:06:22  -7.00  -5.02  -453.186036    3      1      
iter:  13  02:09:32  -7.22  -5.08  -453.185932    2      1      
iter:  14  02:12:42  -7.61  -5.12  -453.186007    2      1      

Converged after 14 iterations.

Dipole moment: (-61.815029, -26.232806, -0.926752) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.581753
Potential:     -767.191433
External:        +0.000000
XC:            -515.636054
Entropy (-ST):   -0.557901
Local:          +19.338677
--------------------------
Free energy:   -453.464958
Extrapolated:  -453.186007

Fermi level: -7.28901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40824    0.17048
  0   319     -7.40059    0.16738
  0   320     -7.28129    0.10682
  0   321     -7.14052    0.04104

  1   318     -7.41923    0.34942
  1   319     -7.40373    0.33733
  1   320     -7.28122    0.21357
  1   321     -6.80416    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34125
  1 Sn   -0.00000    0.00681   -2.22164
  2 Sn   -0.00000    0.01060    1.65600
  3 O    -2.39014   -0.00256   -0.77532
  4 O     2.39014   -0.00256   -0.77532
  5 O     0.00000   -0.00894   -0.17658
  6 O     0.00000   -0.00471    0.11680
  7 Sn   -0.00000    0.02835    0.98096
  8 Sn   -0.00000    0.02317    0.62397
  9 O    -0.90321    0.02994   -0.08026
 10 O     0.90321    0.02994   -0.08026
 11 O     0.00000   -0.01668   -0.44994
 12 O     0.00000   -0.00359   -0.00214
 13 Sn    0.00000   -0.00172   -0.00011
 14 Sn   -0.00000    0.00016   -0.01758
 15 O     0.00294   -0.00912   -0.00670
 16 O    -0.00294   -0.00912   -0.00670
 17 O     0.00000   -0.00847    0.03957
 18 O    -0.00000    0.01261   -0.01781
 19 Sn    0.00000   -0.01200    0.04352
 20 Sn   -0.00000    0.00615   -0.07602
 21 O    -0.01418   -0.02883   -0.01704
 22 O     0.01418   -0.02883   -0.01704
 23 O    -0.00000    0.03386   -0.03282
 24 O    -0.00000    0.00041    1.30529
 25 Sn    0.00000   -0.01737   -2.18256
 26 Sn    0.00000   -0.00325    1.60463
 27 O    -2.41243   -0.02038   -0.79297
 28 O     2.41243   -0.02038   -0.79297
 29 O    -0.00000    0.00726   -0.21342
 30 O    -0.00000    0.01196    0.18287
 31 Sn    0.00000   -0.04197    0.99155
 32 Sn    0.00000   -0.12368    0.39575
 33 O    -0.95754   -0.03521   -0.08939
 34 O     0.95754   -0.03521   -0.08939
 35 O     0.00000   -0.04261   -0.65489
 36 O    -0.00000    0.00774    0.03435
 37 Sn    0.00000   -0.00427   -0.01174
 38 Sn    0.00000   -0.03218    0.00427
 39 O     0.01706    0.00162    0.01329
 40 O    -0.01706    0.00162    0.01329
 41 O     0.00000   -0.00786    0.02151
 42 O    -0.00000    0.01342   -0.04149
 43 Sn   -0.00000    0.01266    0.06875
 44 Sn    0.00000   -0.00357   -0.21057
 45 O    -0.01022    0.02329    0.05484
 46 O     0.01022    0.02329    0.05484
 47 O     0.00000   -0.01365   -0.04428
 48 O     0.00000   -0.00244    1.34555
 49 Sn   -0.00000    0.01053   -2.19118
 50 Sn    0.00000   -0.00721    1.64187
 51 O    -2.41222    0.02303   -0.79058
 52 O     2.41222    0.02303   -0.79058
 53 O    -0.00000    0.00078   -0.16020
 54 O     0.00000   -0.00711    0.13471
 55 Sn   -0.00000    0.01475    0.98433
 56 Sn   -0.00000    0.08667    0.39860
 57 O    -0.98772   -0.01403   -0.03252
 58 O     0.98772   -0.01403   -0.03252
 59 O    -0.00000    0.02181   -0.55005
 60 O     0.00000   -0.02619    0.04378
 61 Sn   -0.00000    0.02665   -0.02353
 62 Sn   -0.00000    0.02201   -0.00766
 63 O     0.00712    0.00873   -0.00138
 64 O    -0.00712    0.00873   -0.00138
 65 O     0.00000   -0.00900   -0.00889
 66 O     0.00000   -0.02101   -0.03770
 67 Sn    0.00000   -0.01497    0.05530
 68 Sn   -0.00000    0.05247    0.04979
 69 O    -0.02156   -0.05622    0.04109
 70 O     0.02156   -0.05622    0.04109
 71 O     0.00000   -0.01094   -0.02942
 72 O    -0.00000    0.04852    0.12866
 73 N    -0.00000    0.06199   -0.10249
 74 N    -0.00000    0.05849    0.00056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.595989   24.422827    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.478634   26.122847    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.108383   27.163692    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:25  -3.82   +inf  -453.198336    4      1      
iter:   2  02:33:35  -4.16  -3.40  -453.180591    4      1      
iter:   3  02:36:46  -4.48  -3.05  -453.186030    4      1      
iter:   4  02:39:55  -5.26  -3.92  -453.184302    3      1      
iter:   5  02:43:04  -5.52  -4.30  -453.184184    3      1      
iter:   6  02:46:14  -5.73  -4.37  -453.184501    3      1      
iter:   7  02:49:23  -5.78  -4.54  -453.184733    3      1      
iter:   8  02:52:33  -5.98  -4.56  -453.184534    3      1      
iter:   9  02:55:42  -6.49  -4.80  -453.184351    2      1      
iter:  10  02:58:53  -7.06  -4.93  -453.184441    2      1      
iter:  11  03:02:03  -7.23  -5.08  -453.184350    2      1      
iter:  12  03:05:13  -7.70  -5.18  -453.184459    2      1      

Converged after 12 iterations.

Dipole moment: (-61.814882, -26.230317, -0.926658) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.719559
Potential:     -767.305303
External:        +0.000000
XC:            -515.657634
Entropy (-ST):   -0.558059
Local:          +19.337949
--------------------------
Free energy:   -453.463489
Extrapolated:  -453.184459

Fermi level: -7.28882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40771    0.17035
  0   319     -7.40049    0.16742
  0   320     -7.28125    0.10691
  0   321     -7.14039    0.04106

  1   318     -7.41871    0.34918
  1   319     -7.40365    0.33743
  1   320     -7.28119    0.21376
  1   321     -6.80406    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34110
  1 Sn   -0.00000    0.00681   -2.22157
  2 Sn   -0.00000    0.01060    1.65589
  3 O    -2.39008   -0.00256   -0.77537
  4 O     2.39008   -0.00256   -0.77537
  5 O     0.00000   -0.00894   -0.17677
  6 O     0.00000   -0.00471    0.11660
  7 Sn   -0.00000    0.02834    0.98123
  8 Sn   -0.00000    0.02317    0.62423
  9 O    -0.90320    0.02994   -0.08037
 10 O     0.90320    0.02994   -0.08037
 11 O     0.00000   -0.01669   -0.45015
 12 O     0.00000   -0.00361   -0.00227
 13 Sn    0.00000   -0.00164   -0.00002
 14 Sn   -0.00000    0.00024   -0.01751
 15 O     0.00285   -0.00921   -0.00687
 16 O    -0.00285   -0.00921   -0.00687
 17 O     0.00000   -0.00856    0.03892
 18 O    -0.00000    0.01250   -0.01820
 19 Sn    0.00000   -0.01343    0.04355
 20 Sn   -0.00000    0.01221   -0.14389
 21 O    -0.00655   -0.03754   -0.02277
 22 O     0.00655   -0.03754   -0.02277
 23 O    -0.00000    0.03507   -0.03070
 24 O    -0.00000    0.00041    1.30514
 25 Sn    0.00000   -0.01738   -2.18248
 26 Sn    0.00000   -0.00325    1.60454
 27 O    -2.41238   -0.02038   -0.79302
 28 O     2.41238   -0.02038   -0.79302
 29 O    -0.00000    0.00726   -0.21360
 30 O    -0.00000    0.01196    0.18270
 31 Sn    0.00000   -0.04194    0.99181
 32 Sn    0.00000   -0.12369    0.39599
 33 O    -0.95753   -0.03521   -0.08950
 34 O     0.95753   -0.03521   -0.08950
 35 O     0.00000   -0.04259   -0.65510
 36 O    -0.00000    0.00777    0.03402
 37 Sn    0.00000   -0.00428   -0.01128
 38 Sn    0.00000   -0.03230    0.00477
 39 O     0.01697    0.00163    0.01308
 40 O    -0.01697    0.00163    0.01308
 41 O     0.00000   -0.00759    0.02077
 42 O    -0.00000    0.01372   -0.04143
 43 Sn   -0.00000    0.01444    0.06933
 44 Sn    0.00000   -0.00434   -0.20926
 45 O    -0.00887    0.02760    0.05601
 46 O     0.00887    0.02760    0.05601
 47 O     0.00000   -0.01375   -0.04256
 48 O     0.00000   -0.00243    1.34540
 49 Sn   -0.00000    0.01054   -2.19110
 50 Sn    0.00000   -0.00721    1.64176
 51 O    -2.41216    0.02303   -0.79063
 52 O     2.41216    0.02303   -0.79063
 53 O    -0.00000    0.00078   -0.16039
 54 O     0.00000   -0.00710    0.13453
 55 Sn   -0.00000    0.01473    0.98456
 56 Sn   -0.00000    0.08667    0.39881
 57 O    -0.98771   -0.01403   -0.03264
 58 O     0.98771   -0.01403   -0.03264
 59 O    -0.00000    0.02181   -0.55025
 60 O     0.00000   -0.02619    0.04355
 61 Sn   -0.00000    0.02653   -0.02310
 62 Sn   -0.00000    0.02206   -0.00791
 63 O     0.00698    0.00883   -0.00150
 64 O    -0.00698    0.00883   -0.00150
 65 O     0.00000   -0.00905   -0.00958
 66 O     0.00000   -0.02105   -0.03779
 67 Sn    0.00000   -0.01574    0.05664
 68 Sn   -0.00000    0.05255    0.05197
 69 O    -0.02155   -0.05664    0.04198
 70 O     0.02155   -0.05664    0.04198
 71 O     0.00000   -0.01194   -0.02818
 72 O    -0.00000    0.06268    0.21493
 73 N    -0.00000    0.03855   -0.02527
 74 N    -0.00000    0.07923   -0.04796

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.590199   24.419803    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.478728   26.123786    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.103250   27.163114    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:26:06  -3.92   +inf  -453.185925    3      1      
iter:   2  03:29:16  -4.65  -3.90  -453.178246    3      1      
iter:   3  03:32:26  -5.13  -3.63  -453.183404    3      1      
iter:   4  03:35:35  -5.58  -4.32  -453.182737    3      1      
iter:   5  03:38:45  -5.72  -4.40  -453.183120    2      1      
iter:   6  03:41:54  -5.81  -4.66  -453.183314    3      1      
iter:   7  03:45:05  -6.04  -4.63  -453.183232    3      1      
iter:   8  03:48:14  -6.30  -4.76  -453.183098    3      1      
iter:   9  03:51:24  -6.76  -5.00  -453.182973    2      1      
iter:  10  03:54:34  -7.24  -5.02  -453.183118    2      1      
iter:  11  03:57:43  -7.66  -5.13  -453.183072    2      1      

Converged after 11 iterations.

Dipole moment: (-61.814788, -26.228165, -0.926218) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.812002
Potential:     -767.382017
External:        +0.000000
XC:            -515.671417
Entropy (-ST):   -0.558317
Local:          +19.337518
--------------------------
Free energy:   -453.462230
Extrapolated:  -453.183072

Fermi level: -7.28849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40710    0.17023
  0   319     -7.40036    0.16750
  0   320     -7.28115    0.10703
  0   321     -7.14003    0.04105

  1   318     -7.41812    0.34898
  1   319     -7.40353    0.33759
  1   320     -7.28109    0.21400
  1   321     -6.80374    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34086
  1 Sn   -0.00000    0.00681   -2.22157
  2 Sn   -0.00000    0.01060    1.65578
  3 O    -2.39000   -0.00256   -0.77522
  4 O     2.39000   -0.00256   -0.77522
  5 O     0.00000   -0.00894   -0.17664
  6 O     0.00000   -0.00471    0.11657
  7 Sn   -0.00000    0.02834    0.98150
  8 Sn   -0.00000    0.02316    0.62452
  9 O    -0.90318    0.02993   -0.08040
 10 O     0.90318    0.02993   -0.08040
 11 O     0.00000   -0.01670   -0.45029
 12 O     0.00000   -0.00364   -0.00244
 13 Sn    0.00000   -0.00151    0.00022
 14 Sn   -0.00000    0.00027   -0.01717
 15 O     0.00277   -0.00928   -0.00688
 16 O    -0.00277   -0.00928   -0.00688
 17 O     0.00000   -0.00863    0.03839
 18 O    -0.00000    0.01249   -0.01837
 19 Sn    0.00000   -0.01387    0.04342
 20 Sn   -0.00000    0.01557   -0.18263
 21 O    -0.00126   -0.04323   -0.02713
 22 O     0.00126   -0.04323   -0.02713
 23 O    -0.00000    0.03572   -0.03028
 24 O    -0.00000    0.00041    1.30489
 25 Sn    0.00000   -0.01738   -2.18249
 26 Sn    0.00000   -0.00325    1.60444
 27 O    -2.41229   -0.02038   -0.79287
 28 O     2.41229   -0.02038   -0.79287
 29 O    -0.00000    0.00726   -0.21347
 30 O    -0.00000    0.01196    0.18269
 31 Sn    0.00000   -0.04193    0.99204
 32 Sn    0.00000   -0.12369    0.39628
 33 O    -0.95750   -0.03521   -0.08955
 34 O     0.95750   -0.03521   -0.08955
 35 O     0.00000   -0.04259   -0.65530
 36 O    -0.00000    0.00778    0.03377
 37 Sn    0.00000   -0.00435   -0.01087
 38 Sn    0.00000   -0.03240    0.00533
 39 O     0.01689    0.00161    0.01299
 40 O    -0.01689    0.00161    0.01299
 41 O     0.00000   -0.00739    0.02039
 42 O    -0.00000    0.01397   -0.04132
 43 Sn   -0.00000    0.01523    0.06871
 44 Sn    0.00000   -0.00467   -0.21018
 45 O    -0.00876    0.02946    0.05714
 46 O     0.00876    0.02946    0.05714
 47 O     0.00000   -0.01376   -0.04220
 48 O     0.00000   -0.00244    1.34516
 49 Sn   -0.00000    0.01054   -2.19112
 50 Sn    0.00000   -0.00721    1.64166
 51 O    -2.41208    0.02303   -0.79047
 52 O     2.41208    0.02303   -0.79047
 53 O    -0.00000    0.00078   -0.16026
 54 O     0.00000   -0.00709    0.13451
 55 Sn   -0.00000    0.01472    0.98476
 56 Sn   -0.00000    0.08668    0.39907
 57 O    -0.98769   -0.01403   -0.03269
 58 O     0.98769   -0.01403   -0.03269
 59 O    -0.00000    0.02182   -0.55041
 60 O     0.00000   -0.02618    0.04336
 61 Sn   -0.00000    0.02645   -0.02275
 62 Sn   -0.00000    0.02214   -0.00791
 63 O     0.00689    0.00892   -0.00157
 64 O    -0.00689    0.00892   -0.00157
 65 O     0.00000   -0.00906   -0.01002
 66 O     0.00000   -0.02114   -0.03785
 67 Sn    0.00000   -0.01625    0.05680
 68 Sn   -0.00000    0.05308    0.05286
 69 O    -0.02137   -0.05694    0.04219
 70 O     0.02137   -0.05694    0.04219
 71 O     0.00000   -0.01257   -0.02790
 72 O    -0.00000    0.03564    0.25331
 73 N    -0.00000    0.02200    0.02037
 74 N    -0.00000    0.07254   -0.08546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.585477   24.418604    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.478631   26.125052    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.097592   27.162523    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:46  -3.96   +inf  -453.183146    3      1      
iter:   2  04:27:56  -4.73  -4.21  -453.181143    3      1      
iter:   3  04:31:05  -5.19  -4.14  -453.182807    3      1      
iter:   4  04:34:15  -5.57  -4.47  -453.182200    3      1      
iter:   5  04:37:24  -5.73  -4.55  -453.182526    2      1      
iter:   6  04:40:33  -5.83  -4.71  -453.182456    3      1      
iter:   7  04:43:42  -6.24  -4.83  -453.182439    2      1      
iter:   8  04:46:52  -6.44  -4.96  -453.182403    2      1      
iter:   9  04:50:01  -6.88  -5.11  -453.182375    2      1      
iter:  10  04:53:11  -7.27  -5.21  -453.182487    2      1      
iter:  11  04:56:20  -7.66  -5.22  -453.182383    2      1      

Converged after 11 iterations.

Dipole moment: (-61.814740, -26.226647, -0.926123) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.850894
Potential:     -767.416789
External:        +0.000000
XC:            -515.675409
Entropy (-ST):   -0.558430
Local:          +19.338136
--------------------------
Free energy:   -453.461598
Extrapolated:  -453.182383

Fermi level: -7.28866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40727    0.17023
  0   319     -7.40065    0.16755
  0   320     -7.28141    0.10709
  0   321     -7.13994    0.04096

  1   318     -7.41828    0.34897
  1   319     -7.40382    0.33769
  1   320     -7.28136    0.21411
  1   321     -6.80363    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34070
  1 Sn   -0.00000    0.00681   -2.22170
  2 Sn   -0.00000    0.01060    1.65565
  3 O    -2.39009   -0.00256   -0.77550
  4 O     2.39009   -0.00256   -0.77550
  5 O     0.00000   -0.00895   -0.17669
  6 O     0.00000   -0.00471    0.11663
  7 Sn   -0.00000    0.02835    0.98133
  8 Sn   -0.00000    0.02317    0.62444
  9 O    -0.90318    0.02993   -0.08037
 10 O     0.90318    0.02993   -0.08037
 11 O     0.00000   -0.01671   -0.45017
 12 O     0.00000   -0.00367   -0.00227
 13 Sn    0.00000   -0.00148    0.00004
 14 Sn   -0.00000    0.00034   -0.01739
 15 O     0.00273   -0.00930   -0.00686
 16 O    -0.00273   -0.00930   -0.00686
 17 O     0.00000   -0.00878    0.03833
 18 O    -0.00000    0.01240   -0.01861
 19 Sn    0.00000   -0.01357    0.04392
 20 Sn   -0.00000    0.01862   -0.19619
 21 O     0.00068   -0.04518   -0.02938
 22 O    -0.00068   -0.04518   -0.02938
 23 O    -0.00000    0.03591   -0.03098
 24 O    -0.00000    0.00041    1.30474
 25 Sn    0.00000   -0.01738   -2.18262
 26 Sn    0.00000   -0.00325    1.60429
 27 O    -2.41238   -0.02038   -0.79315
 28 O     2.41238   -0.02038   -0.79315
 29 O    -0.00000    0.00726   -0.21352
 30 O    -0.00000    0.01196    0.18273
 31 Sn    0.00000   -0.04194    0.99189
 32 Sn    0.00000   -0.12369    0.39621
 33 O    -0.95750   -0.03522   -0.08953
 34 O     0.95750   -0.03522   -0.08953
 35 O     0.00000   -0.04259   -0.65516
 36 O    -0.00000    0.00779    0.03384
 37 Sn    0.00000   -0.00426   -0.01095
 38 Sn    0.00000   -0.03241    0.00533
 39 O     0.01688    0.00156    0.01298
 40 O    -0.01688    0.00156    0.01298
 41 O     0.00000   -0.00727    0.02038
 42 O    -0.00000    0.01407   -0.04125
 43 Sn   -0.00000    0.01517    0.06804
 44 Sn    0.00000   -0.00475   -0.21122
 45 O    -0.00992    0.02884    0.05848
 46 O     0.00992    0.02884    0.05848
 47 O     0.00000   -0.01386   -0.04265
 48 O     0.00000   -0.00244    1.34500
 49 Sn   -0.00000    0.01053   -2.19125
 50 Sn    0.00000   -0.00721    1.64152
 51 O    -2.41217    0.02303   -0.79076
 52 O     2.41217    0.02303   -0.79076
 53 O    -0.00000    0.00078   -0.16030
 54 O     0.00000   -0.00709    0.13456
 55 Sn   -0.00000    0.01471    0.98463
 56 Sn   -0.00000    0.08667    0.39899
 57 O    -0.98768   -0.01402   -0.03265
 58 O     0.98768   -0.01402   -0.03265
 59 O    -0.00000    0.02184   -0.55026
 60 O     0.00000   -0.02616    0.04348
 61 Sn   -0.00000    0.02631   -0.02279
 62 Sn   -0.00000    0.02208   -0.00837
 63 O     0.00688    0.00901   -0.00153
 64 O    -0.00688    0.00901   -0.00153
 65 O     0.00000   -0.00903   -0.01007
 66 O     0.00000   -0.02110   -0.03800
 67 Sn    0.00000   -0.01659    0.05646
 68 Sn   -0.00000    0.05367    0.05392
 69 O    -0.02133   -0.05700    0.04194
 70 O     0.02133   -0.05700    0.04194
 71 O     0.00000   -0.01276   -0.02843
 72 O    -0.00000    0.01760    0.26859
 73 N    -0.00000    0.01167    0.05029
 74 N    -0.00000    0.08493   -0.10925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.582613   24.419777    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.478167   26.126669    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.092353   27.162227    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:23:36  -4.09   +inf  -453.180690    3      1      
iter:   2  05:26:45  -4.78  -4.04  -453.187518    3      1      
iter:   3  05:29:54  -5.23  -3.76  -453.182205    3      1      
iter:   4  05:33:04  -5.65  -4.50  -453.182677    3      1      
iter:   5  05:36:13  -5.67  -4.62  -453.182371    3      1      
iter:   6  05:39:23  -5.94  -4.79  -453.182400    2      1      
iter:   7  05:42:33  -6.42  -4.85  -453.182440    2      1      
iter:   8  05:45:43  -6.63  -5.07  -453.182533    2      1      
iter:   9  05:48:53  -7.04  -5.21  -453.182507    2      1      
iter:  10  05:52:03  -7.42  -5.34  -453.182449    2      1      

Converged after 10 iterations.

Dipole moment: (-61.814783, -26.226087, -0.926124) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.816984
Potential:     -767.391030
External:        +0.000000
XC:            -515.668705
Entropy (-ST):   -0.558419
Local:          +19.339511
--------------------------
Free energy:   -453.461658
Extrapolated:  -453.182449

Fermi level: -7.28879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40757    0.17030
  0   319     -7.40080    0.16756
  0   320     -7.28152    0.10707
  0   321     -7.14000    0.04094

  1   318     -7.41855    0.34907
  1   319     -7.40396    0.33770
  1   320     -7.28147    0.21408
  1   321     -6.80368    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34050
  1 Sn   -0.00000    0.00681   -2.22199
  2 Sn   -0.00000    0.01060    1.65542
  3 O    -2.39007   -0.00256   -0.77553
  4 O     2.39007   -0.00256   -0.77553
  5 O     0.00000   -0.00895   -0.17653
  6 O     0.00000   -0.00471    0.11683
  7 Sn   -0.00000    0.02836    0.98113
  8 Sn   -0.00000    0.02318    0.62436
  9 O    -0.90316    0.02993   -0.08031
 10 O     0.90316    0.02993   -0.08031
 11 O     0.00000   -0.01672   -0.45004
 12 O     0.00000   -0.00367   -0.00217
 13 Sn    0.00000   -0.00144   -0.00028
 14 Sn   -0.00000    0.00041   -0.01762
 15 O     0.00278   -0.00932   -0.00689
 16 O    -0.00278   -0.00932   -0.00689
 17 O     0.00000   -0.00879    0.03824
 18 O    -0.00000    0.01245   -0.01874
 19 Sn    0.00000   -0.01290    0.04480
 20 Sn   -0.00000    0.01776   -0.17277
 21 O    -0.00003   -0.04400   -0.02937
 22 O     0.00003   -0.04400   -0.02937
 23 O    -0.00000    0.03594   -0.03209
 24 O    -0.00000    0.00041    1.30454
 25 Sn    0.00000   -0.01737   -2.18291
 26 Sn    0.00000   -0.00325    1.60406
 27 O    -2.41236   -0.02038   -0.79317
 28 O     2.41236   -0.02038   -0.79317
 29 O    -0.00000    0.00726   -0.21336
 30 O    -0.00000    0.01196    0.18293
 31 Sn    0.00000   -0.04195    0.99171
 32 Sn    0.00000   -0.12369    0.39614
 33 O    -0.95748   -0.03522   -0.08946
 34 O     0.95748   -0.03522   -0.08946
 35 O     0.00000   -0.04259   -0.65502
 36 O    -0.00000    0.00779    0.03392
 37 Sn    0.00000   -0.00426   -0.01106
 38 Sn    0.00000   -0.03237    0.00529
 39 O     0.01695    0.00155    0.01299
 40 O    -0.01695    0.00155    0.01299
 41 O     0.00000   -0.00726    0.02059
 42 O    -0.00000    0.01408   -0.04106
 43 Sn   -0.00000    0.01488    0.06752
 44 Sn    0.00000   -0.00407   -0.21322
 45 O    -0.01224    0.02628    0.06030
 46 O     0.01224    0.02628    0.06030
 47 O     0.00000   -0.01392   -0.04390
 48 O     0.00000   -0.00245    1.34480
 49 Sn   -0.00000    0.01053   -2.19154
 50 Sn    0.00000   -0.00721    1.64129
 51 O    -2.41215    0.02303   -0.79078
 52 O     2.41215    0.02303   -0.79078
 53 O    -0.00000    0.00079   -0.16014
 54 O     0.00000   -0.00710    0.13476
 55 Sn   -0.00000    0.01471    0.98447
 56 Sn   -0.00000    0.08666    0.39891
 57 O    -0.98766   -0.01401   -0.03258
 58 O     0.98766   -0.01401   -0.03258
 59 O    -0.00000    0.02184   -0.55011
 60 O     0.00000   -0.02616    0.04361
 61 Sn   -0.00000    0.02626   -0.02289
 62 Sn   -0.00000    0.02197   -0.00869
 63 O     0.00696    0.00904   -0.00150
 64 O    -0.00696    0.00904   -0.00150
 65 O     0.00000   -0.00903   -0.00995
 66 O     0.00000   -0.02108   -0.03810
 67 Sn    0.00000   -0.01698    0.05617
 68 Sn   -0.00000    0.05402    0.05461
 69 O    -0.02132   -0.05710    0.04170
 70 O     0.02132   -0.05710    0.04170
 71 O     0.00000   -0.01276   -0.02924
 72 O    -0.00000    0.01101    0.23604
 73 N    -0.00000    0.01412    0.04195
 74 N    -0.00000    0.08140   -0.09977

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.580271   24.421827    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.477561   26.128403    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.086948   27.162069    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:19:11  -4.06   +inf  -453.181116    2      1      
iter:   2  06:22:21  -4.75  -3.94  -453.187134    3      1      
iter:   3  06:25:31  -5.21  -3.78  -453.182152    3      1      
iter:   4  06:28:40  -5.63  -4.29  -453.183052    3      1      
iter:   5  06:31:51  -5.63  -4.45  -453.182647    3      1      
iter:   6  06:35:00  -5.98  -4.68  -453.182652    2      1      
iter:   7  06:38:10  -6.21  -4.76  -453.182657    2      1      
iter:   8  06:41:20  -6.50  -5.02  -453.182704    2      1      
iter:   9  06:44:30  -6.85  -5.09  -453.182741    2      1      
iter:  10  06:47:40  -7.47  -5.23  -453.182634    2      1      

Converged after 10 iterations.

Dipole moment: (-61.814873, -26.226087, -0.925977) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.720701
Potential:     -767.312211
External:        +0.000000
XC:            -515.652395
Entropy (-ST):   -0.558355
Local:          +19.340448
--------------------------
Free energy:   -453.461812
Extrapolated:  -453.182634

Fermi level: -7.28880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40773    0.17036
  0   319     -7.40080    0.16755
  0   320     -7.28148    0.10705
  0   321     -7.13995    0.04092

  1   318     -7.41867    0.34917
  1   319     -7.40394    0.33768
  1   320     -7.28143    0.21404
  1   321     -6.80362    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34055
  1 Sn   -0.00000    0.00681   -2.22227
  2 Sn   -0.00000    0.01060    1.65514
  3 O    -2.39009   -0.00256   -0.77564
  4 O     2.39009   -0.00256   -0.77564
  5 O     0.00000   -0.00895   -0.17644
  6 O     0.00000   -0.00471    0.11694
  7 Sn   -0.00000    0.02836    0.98095
  8 Sn   -0.00000    0.02318    0.62417
  9 O    -0.90317    0.02993   -0.08027
 10 O     0.90317    0.02993   -0.08027
 11 O     0.00000   -0.01672   -0.44990
 12 O     0.00000   -0.00368   -0.00207
 13 Sn    0.00000   -0.00146   -0.00048
 14 Sn   -0.00000    0.00044   -0.01773
 15 O     0.00284   -0.00930   -0.00678
 16 O    -0.00284   -0.00930   -0.00678
 17 O     0.00000   -0.00881    0.03854
 18 O    -0.00000    0.01250   -0.01863
 19 Sn    0.00000   -0.01228    0.04582
 20 Sn   -0.00000    0.01747   -0.14122
 21 O    -0.00144   -0.04170   -0.02884
 22 O     0.00144   -0.04170   -0.02884
 23 O    -0.00000    0.03605   -0.03250
 24 O    -0.00000    0.00041    1.30459
 25 Sn    0.00000   -0.01737   -2.18320
 26 Sn    0.00000   -0.00325    1.60378
 27 O    -2.41239   -0.02038   -0.79329
 28 O     2.41239   -0.02038   -0.79329
 29 O    -0.00000    0.00726   -0.21327
 30 O    -0.00000    0.01196    0.18302
 31 Sn    0.00000   -0.04195    0.99152
 32 Sn    0.00000   -0.12369    0.39596
 33 O    -0.95749   -0.03522   -0.08942
 34 O     0.95749   -0.03522   -0.08942
 35 O     0.00000   -0.04259   -0.65488
 36 O    -0.00000    0.00778    0.03406
 37 Sn    0.00000   -0.00422   -0.01123
 38 Sn    0.00000   -0.03234    0.00528
 39 O     0.01702    0.00151    0.01313
 40 O    -0.01702    0.00151    0.01313
 41 O     0.00000   -0.00735    0.02098
 42 O    -0.00000    0.01396   -0.04104
 43 Sn   -0.00000    0.01440    0.06793
 44 Sn    0.00000   -0.00313   -0.21382
 45 O    -0.01507    0.02283    0.06256
 46 O     0.01507    0.02283    0.06256
 47 O     0.00000   -0.01418   -0.04401
 48 O     0.00000   -0.00244    1.34485
 49 Sn   -0.00000    0.01053   -2.19182
 50 Sn    0.00000   -0.00721    1.64100
 51 O    -2.41217    0.02303   -0.79089
 52 O     2.41217    0.02303   -0.79089
 53 O    -0.00000    0.00079   -0.16005
 54 O     0.00000   -0.00710    0.13485
 55 Sn   -0.00000    0.01471    0.98429
 56 Sn   -0.00000    0.08666    0.39874
 57 O    -0.98767   -0.01401   -0.03254
 58 O     0.98767   -0.01401   -0.03254
 59 O    -0.00000    0.02185   -0.54997
 60 O     0.00000   -0.02615    0.04376
 61 Sn   -0.00000    0.02623   -0.02311
 62 Sn   -0.00000    0.02191   -0.00889
 63 O     0.00704    0.00906   -0.00141
 64 O    -0.00704    0.00906   -0.00141
 65 O     0.00000   -0.00892   -0.00966
 66 O     0.00000   -0.02099   -0.03818
 67 Sn    0.00000   -0.01713    0.05671
 68 Sn   -0.00000    0.05382    0.05536
 69 O    -0.02140   -0.05721    0.04171
 70 O     0.02140   -0.05721    0.04171
 71 O     0.00000   -0.01263   -0.02941
 72 O    -0.00000    0.01476    0.19072
 73 N    -0.00000    0.01554    0.04417
 74 N    -0.00000    0.09220   -0.08586

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.577866   24.423914    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.476961   26.130110    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.081553   27.161893    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:14:48  -4.06   +inf  -453.183296    3      1      
iter:   2  07:17:58  -4.82  -4.07  -453.181642    3      1      
iter:   3  07:21:08  -5.26  -4.04  -453.183737    3      1      
iter:   4  07:24:18  -5.65  -4.23  -453.183022    3      1      
iter:   5  07:27:28  -5.64  -4.44  -453.182760    3      1      
iter:   6  07:30:38  -5.97  -4.67  -453.182757    2      1      
iter:   7  07:33:48  -6.18  -4.75  -453.182783    2      1      
iter:   8  07:36:58  -6.54  -5.03  -453.182892    2      1      
iter:   9  07:40:08  -6.80  -5.03  -453.182706    2      1      
iter:  10  07:43:18  -7.20  -5.01  -453.182802    2      1      
iter:  11  07:46:28  -7.70  -5.21  -453.182813    2      1      

Converged after 11 iterations.

Dipole moment: (-61.814971, -26.226324, -0.926157) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.618961
Potential:     -767.227981
External:        +0.000000
XC:            -515.635728
Entropy (-ST):   -0.558057
Local:          +19.340962
--------------------------
Free energy:   -453.461842
Extrapolated:  -453.182813

Fermi level: -7.28852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40761    0.17042
  0   319     -7.40033    0.16748
  0   320     -7.28102    0.10694
  0   321     -7.14008    0.04106

  1   318     -7.41851    0.34925
  1   319     -7.40346    0.33751
  1   320     -7.28096    0.21382
  1   321     -6.80375    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34106
  1 Sn   -0.00000    0.00681   -2.22219
  2 Sn   -0.00000    0.01060    1.65541
  3 O    -2.38994   -0.00256   -0.77535
  4 O     2.38994   -0.00256   -0.77535
  5 O     0.00000   -0.00895   -0.17643
  6 O     0.00000   -0.00471    0.11696
  7 Sn   -0.00000    0.02836    0.98101
  8 Sn   -0.00000    0.02318    0.62413
  9 O    -0.90319    0.02993   -0.08022
 10 O     0.90319    0.02993   -0.08022
 11 O     0.00000   -0.01672   -0.44987
 12 O     0.00000   -0.00368   -0.00197
 13 Sn    0.00000   -0.00140   -0.00067
 14 Sn   -0.00000    0.00045   -0.01783
 15 O     0.00290   -0.00930   -0.00668
 16 O    -0.00290   -0.00930   -0.00668
 17 O     0.00000   -0.00888    0.03871
 18 O    -0.00000    0.01253   -0.01854
 19 Sn    0.00000   -0.01228    0.04658
 20 Sn   -0.00000    0.01782   -0.11058
 21 O    -0.00223   -0.04023   -0.02847
 22 O     0.00223   -0.04023   -0.02847
 23 O    -0.00000    0.03619   -0.03230
 24 O    -0.00000    0.00041    1.30510
 25 Sn    0.00000   -0.01737   -2.18311
 26 Sn    0.00000   -0.00325    1.60405
 27 O    -2.41223   -0.02038   -0.79299
 28 O     2.41223   -0.02038   -0.79299
 29 O    -0.00000    0.00726   -0.21326
 30 O    -0.00000    0.01196    0.18304
 31 Sn    0.00000   -0.04195    0.99159
 32 Sn    0.00000   -0.12369    0.39592
 33 O    -0.95752   -0.03522   -0.08937
 34 O     0.95752   -0.03522   -0.08937
 35 O     0.00000   -0.04259   -0.65485
 36 O    -0.00000    0.00779    0.03417
 37 Sn    0.00000   -0.00425   -0.01146
 38 Sn    0.00000   -0.03231    0.00533
 39 O     0.01710    0.00149    0.01320
 40 O    -0.01710    0.00149    0.01320
 41 O     0.00000   -0.00743    0.02134
 42 O    -0.00000    0.01375   -0.04098
 43 Sn   -0.00000    0.01441    0.06834
 44 Sn    0.00000   -0.00199   -0.21432
 45 O    -0.01731    0.02017    0.06469
 46 O     0.01731    0.02017    0.06469
 47 O     0.00000   -0.01453   -0.04406
 48 O     0.00000   -0.00244    1.34537
 49 Sn   -0.00000    0.01053   -2.19174
 50 Sn    0.00000   -0.00721    1.64127
 51 O    -2.41202    0.02303   -0.79060
 52 O     2.41202    0.02303   -0.79060
 53 O    -0.00000    0.00079   -0.16005
 54 O     0.00000   -0.00710    0.13487
 55 Sn   -0.00000    0.01471    0.98437
 56 Sn   -0.00000    0.08666    0.39868
 57 O    -0.98770   -0.01401   -0.03249
 58 O     0.98770   -0.01401   -0.03249
 59 O    -0.00000    0.02185   -0.54995
 60 O     0.00000   -0.02615    0.04386
 61 Sn   -0.00000    0.02619   -0.02325
 62 Sn   -0.00000    0.02187   -0.00902
 63 O     0.00711    0.00909   -0.00134
 64 O    -0.00711    0.00909   -0.00134
 65 O     0.00000   -0.00879   -0.00935
 66 O     0.00000   -0.02079   -0.03819
 67 Sn    0.00000   -0.01718    0.05730
 68 Sn   -0.00000    0.05317    0.05575
 69 O    -0.02153   -0.05724    0.04180
 70 O     0.02153   -0.05724    0.04180
 71 O     0.00000   -0.01247   -0.02956
 72 O    -0.00000    0.01807    0.15356
 73 N    -0.00000    0.01060    0.05069
 74 N    -0.00000    0.10055   -0.07044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.575464   24.425704    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.476279   26.131980    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.076377   27.161935    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:10:29  -4.08   +inf  -453.178998    3      1      
iter:   2  08:13:33  -4.64  -3.75  -453.197382    4      1      
iter:   3  08:16:30  -5.05  -3.41  -453.183550    4      1      
iter:   4  08:19:27  -5.52  -4.23  -453.182984    3      1      
iter:   5  08:22:24  -5.55  -4.46  -453.182522    3      1      
iter:   6  08:25:21  -6.05  -4.52  -453.182686    2      1      
iter:   7  08:28:19  -6.26  -4.69  -453.182724    2      1      
iter:   8  08:31:16  -6.37  -4.99  -453.182859    2      1      
iter:   9  08:34:14  -6.91  -5.08  -453.182760    2      1      
iter:  10  08:37:11  -7.21  -5.15  -453.182807    2      1      
iter:  11  08:40:07  -7.54  -5.20  -453.182773    2      1      

Converged after 11 iterations.

Dipole moment: (-61.815062, -26.226403, -0.926121) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.540365
Potential:     -767.162817
External:        +0.000000
XC:            -515.622667
Entropy (-ST):   -0.558012
Local:          +19.341353
--------------------------
Free energy:   -453.461779
Extrapolated:  -453.182773

Fermi level: -7.28863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40789    0.17049
  0   319     -7.40042    0.16747
  0   320     -7.28112    0.10694
  0   321     -7.14009    0.04102

  1   318     -7.41879    0.34938
  1   319     -7.40353    0.33748
  1   320     -7.28106    0.21381
  1   321     -6.80376    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34086
  1 Sn   -0.00000    0.00681   -2.22227
  2 Sn   -0.00000    0.01060    1.65519
  3 O    -2.38999   -0.00256   -0.77541
  4 O     2.38999   -0.00256   -0.77541
  5 O     0.00000   -0.00895   -0.17634
  6 O     0.00000   -0.00471    0.11700
  7 Sn   -0.00000    0.02836    0.98089
  8 Sn   -0.00000    0.02319    0.62400
  9 O    -0.90319    0.02993   -0.08027
 10 O     0.90319    0.02993   -0.08027
 11 O     0.00000   -0.01673   -0.44994
 12 O     0.00000   -0.00369   -0.00208
 13 Sn    0.00000   -0.00133   -0.00095
 14 Sn   -0.00000    0.00048   -0.01783
 15 O     0.00295   -0.00934   -0.00682
 16 O    -0.00295   -0.00934   -0.00682
 17 O     0.00000   -0.00893    0.03866
 18 O    -0.00000    0.01254   -0.01862
 19 Sn    0.00000   -0.01219    0.04682
 20 Sn   -0.00000    0.01822   -0.08539
 21 O    -0.00257   -0.03926   -0.02892
 22 O     0.00257   -0.03926   -0.02892
 23 O    -0.00000    0.03633   -0.03273
 24 O    -0.00000    0.00041    1.30490
 25 Sn    0.00000   -0.01737   -2.18319
 26 Sn    0.00000   -0.00326    1.60382
 27 O    -2.41229   -0.02038   -0.79306
 28 O     2.41229   -0.02038   -0.79306
 29 O    -0.00000    0.00726   -0.21317
 30 O    -0.00000    0.01196    0.18308
 31 Sn    0.00000   -0.04195    0.99148
 32 Sn    0.00000   -0.12369    0.39580
 33 O    -0.95751   -0.03522   -0.08942
 34 O     0.95751   -0.03522   -0.08942
 35 O     0.00000   -0.04258   -0.65493
 36 O    -0.00000    0.00780    0.03412
 37 Sn    0.00000   -0.00428   -0.01168
 38 Sn    0.00000   -0.03233    0.00544
 39 O     0.01715    0.00150    0.01306
 40 O    -0.01715    0.00150    0.01306
 41 O     0.00000   -0.00746    0.02149
 42 O    -0.00000    0.01368   -0.04107
 43 Sn   -0.00000    0.01441    0.06819
 44 Sn    0.00000   -0.00090   -0.21580
 45 O    -0.01921    0.01798    0.06615
 46 O     0.01921    0.01798    0.06615
 47 O     0.00000   -0.01475   -0.04455
 48 O     0.00000   -0.00245    1.34517
 49 Sn   -0.00000    0.01053   -2.19182
 50 Sn    0.00000   -0.00721    1.64105
 51 O    -2.41207    0.02303   -0.79067
 52 O     2.41207    0.02303   -0.79067
 53 O    -0.00000    0.00079   -0.15995
 54 O     0.00000   -0.00710    0.13492
 55 Sn   -0.00000    0.01471    0.98424
 56 Sn   -0.00000    0.08666    0.39857
 57 O    -0.98769   -0.01401   -0.03254
 58 O     0.98769   -0.01401   -0.03254
 59 O    -0.00000    0.02185   -0.55003
 60 O     0.00000   -0.02615    0.04383
 61 Sn   -0.00000    0.02615   -0.02353
 62 Sn   -0.00000    0.02187   -0.00909
 63 O     0.00717    0.00913   -0.00150
 64 O    -0.00717    0.00913   -0.00150
 65 O     0.00000   -0.00871   -0.00920
 66 O     0.00000   -0.02067   -0.03832
 67 Sn    0.00000   -0.01735    0.05743
 68 Sn   -0.00000    0.05255    0.05550
 69 O    -0.02170   -0.05727    0.04154
 70 O     0.02170   -0.05727    0.04154
 71 O     0.00000   -0.01240   -0.03021
 72 O    -0.00000    0.02114    0.12502
 73 N    -0.00000    0.00847    0.05412
 74 N    -0.00000    0.08847   -0.05301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.573058   24.427504    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.475593   26.133850    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.071196   27.161968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:05:52  -4.09   +inf  -453.180892    3      1      
iter:   2  09:08:48  -4.78  -3.98  -453.188780    3      1      
iter:   3  09:11:45  -5.24  -3.71  -453.182957    3      1      
iter:   4  09:14:41  -5.55  -4.44  -453.183178    2      1      
iter:   5  09:17:37  -5.64  -4.52  -453.182688    3      1      
iter:   6  09:20:34  -6.07  -4.65  -453.182844    2      1      
iter:   7  09:23:30  -6.36  -4.77  -453.182818    2      1      
iter:   8  09:26:27  -6.54  -5.02  -453.182894    2      1      
iter:   9  09:29:24  -6.94  -5.11  -453.182832    2      1      
iter:  10  09:32:21  -7.19  -5.16  -453.182899    2      1      
iter:  11  09:35:17  -7.90  -5.31  -453.182880    2      1      

Converged after 11 iterations.

Dipole moment: (-61.815146, -26.226585, -0.926147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.458539
Potential:     -767.095219
External:        +0.000000
XC:            -515.609166
Entropy (-ST):   -0.557814
Local:          +19.341873
--------------------------
Free energy:   -453.461788
Extrapolated:  -453.182880

Fermi level: -7.28847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40790    0.17056
  0   319     -7.40014    0.16742
  0   320     -7.28083    0.10687
  0   321     -7.14014    0.04110

  1   318     -7.41876    0.34947
  1   319     -7.40323    0.33737
  1   320     -7.28077    0.21367
  1   321     -6.80380    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34109
  1 Sn   -0.00000    0.00681   -2.22234
  2 Sn   -0.00000    0.01060    1.65528
  3 O    -2.38992   -0.00256   -0.77525
  4 O     2.38992   -0.00256   -0.77525
  5 O     0.00000   -0.00895   -0.17629
  6 O     0.00000   -0.00471    0.11710
  7 Sn   -0.00000    0.02836    0.98086
  8 Sn   -0.00000    0.02319    0.62391
  9 O    -0.90319    0.02993   -0.08019
 10 O     0.90319    0.02993   -0.08019
 11 O     0.00000   -0.01673   -0.44981
 12 O     0.00000   -0.00369   -0.00189
 13 Sn    0.00000   -0.00129   -0.00120
 14 Sn   -0.00000    0.00049   -0.01801
 15 O     0.00301   -0.00932   -0.00671
 16 O    -0.00301   -0.00932   -0.00671
 17 O     0.00000   -0.00896    0.03887
 18 O    -0.00000    0.01257   -0.01860
 19 Sn    0.00000   -0.01223    0.04750
 20 Sn   -0.00000    0.01836   -0.06033
 21 O    -0.00310   -0.03805   -0.02885
 22 O     0.00310   -0.03805   -0.02885
 23 O    -0.00000    0.03652   -0.03282
 24 O    -0.00000    0.00041    1.30513
 25 Sn    0.00000   -0.01737   -2.18326
 26 Sn    0.00000   -0.00325    1.60392
 27 O    -2.41221   -0.02038   -0.79290
 28 O     2.41221   -0.02038   -0.79290
 29 O    -0.00000    0.00726   -0.21311
 30 O    -0.00000    0.01196    0.18318
 31 Sn    0.00000   -0.04194    0.99144
 32 Sn    0.00000   -0.12369    0.39570
 33 O    -0.95751   -0.03522   -0.08934
 34 O     0.95751   -0.03522   -0.08934
 35 O     0.00000   -0.04259   -0.65480
 36 O    -0.00000    0.00779    0.03428
 37 Sn    0.00000   -0.00431   -0.01194
 38 Sn    0.00000   -0.03230    0.00541
 39 O     0.01722    0.00146    0.01316
 40 O    -0.01722    0.00146    0.01316
 41 O     0.00000   -0.00755    0.02184
 42 O    -0.00000    0.01346   -0.04099
 43 Sn   -0.00000    0.01449    0.06853
 44 Sn    0.00000    0.00018   -0.21629
 45 O    -0.02143    0.01546    0.06813
 46 O     0.02143    0.01546    0.06813
 47 O     0.00000   -0.01510   -0.04470
 48 O     0.00000   -0.00244    1.34540
 49 Sn   -0.00000    0.01053   -2.19189
 50 Sn    0.00000   -0.00721    1.64114
 51 O    -2.41200    0.02303   -0.79051
 52 O     2.41200    0.02303   -0.79051
 53 O    -0.00000    0.00079   -0.15989
 54 O     0.00000   -0.00710    0.13501
 55 Sn   -0.00000    0.01471    0.98422
 56 Sn   -0.00000    0.08665    0.39846
 57 O    -0.98769   -0.01401   -0.03246
 58 O     0.98769   -0.01401   -0.03246
 59 O    -0.00000    0.02186   -0.54990
 60 O     0.00000   -0.02614    0.04399
 61 Sn   -0.00000    0.02612   -0.02368
 62 Sn   -0.00000    0.02183   -0.00931
 63 O     0.00723    0.00915   -0.00142
 64 O    -0.00723    0.00915   -0.00142
 65 O     0.00000   -0.00859   -0.00893
 66 O     0.00000   -0.02047   -0.03833
 67 Sn    0.00000   -0.01744    0.05795
 68 Sn   -0.00000    0.05193    0.05597
 69 O    -0.02185   -0.05734    0.04161
 70 O     0.02185   -0.05734    0.04161
 71 O     0.00000   -0.01229   -0.03038
 72 O    -0.00000    0.02624    0.10100
 73 N    -0.00000    0.00923    0.04954
 74 N    -0.00000    0.05761   -0.05085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.570655   24.429487    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.474971   26.135418    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.066275   27.161790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:01:34  -4.13   +inf  -453.178488    3      1      
iter:   2  10:04:31  -4.60  -3.66  -453.202184    4      1      
iter:   3  10:07:28  -4.99  -3.32  -453.184006    4      1      
iter:   4  10:10:25  -5.51  -4.16  -453.183341    3      1      
iter:   5  10:13:21  -5.55  -4.40  -453.182713    3      1      
iter:   6  10:16:18  -6.04  -4.49  -453.182882    2      1      
iter:   7  10:19:16  -6.32  -4.67  -453.182919    2      1      
iter:   8  10:22:13  -6.37  -4.90  -453.183075    2      1      
iter:   9  10:25:10  -6.87  -5.06  -453.182976    2      1      
iter:  10  10:28:07  -7.24  -5.13  -453.183016    2      1      
iter:  11  10:31:03  -7.64  -5.18  -453.182985    2      1      

Converged after 11 iterations.

Dipole moment: (-61.815237, -26.226689, -0.926031) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.361432
Potential:     -767.015294
External:        +0.000000
XC:            -515.592726
Entropy (-ST):   -0.557772
Local:          +19.342489
--------------------------
Free energy:   -453.461871
Extrapolated:  -453.182985

Fermi level: -7.28852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40815    0.17064
  0   319     -7.40018    0.16742
  0   320     -7.28085    0.10685
  0   321     -7.14015    0.04108

  1   318     -7.41896    0.34959
  1   319     -7.40325    0.33735
  1   320     -7.28079    0.21364
  1   321     -6.80381    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34077
  1 Sn   -0.00000    0.00681   -2.22258
  2 Sn   -0.00000    0.01060    1.65496
  3 O    -2.38987   -0.00256   -0.77524
  4 O     2.38987   -0.00256   -0.77524
  5 O     0.00000   -0.00895   -0.17604
  6 O     0.00000   -0.00471    0.11726
  7 Sn   -0.00000    0.02835    0.98065
  8 Sn   -0.00000    0.02319    0.62376
  9 O    -0.90316    0.02993   -0.08019
 10 O     0.90316    0.02993   -0.08019
 11 O     0.00000   -0.01673   -0.44976
 12 O     0.00000   -0.00370   -0.00193
 13 Sn    0.00000   -0.00127   -0.00144
 14 Sn   -0.00000    0.00052   -0.01811
 15 O     0.00309   -0.00934   -0.00676
 16 O    -0.00309   -0.00934   -0.00676
 17 O     0.00000   -0.00899    0.03890
 18 O    -0.00000    0.01258   -0.01870
 19 Sn    0.00000   -0.01193    0.04818
 20 Sn   -0.00000    0.01824   -0.03244
 21 O    -0.00382   -0.03654   -0.02894
 22 O     0.00382   -0.03654   -0.02894
 23 O    -0.00000    0.03670   -0.03322
 24 O    -0.00000    0.00041    1.30481
 25 Sn    0.00000   -0.01737   -2.18350
 26 Sn    0.00000   -0.00325    1.60360
 27 O    -2.41216   -0.02038   -0.79289
 28 O     2.41216   -0.02038   -0.79289
 29 O    -0.00000    0.00726   -0.21287
 30 O    -0.00000    0.01196    0.18334
 31 Sn    0.00000   -0.04194    0.99124
 32 Sn    0.00000   -0.12369    0.39556
 33 O    -0.95748   -0.03522   -0.08935
 34 O     0.95748   -0.03522   -0.08935
 35 O     0.00000   -0.04258   -0.65476
 36 O    -0.00000    0.00780    0.03432
 37 Sn    0.00000   -0.00431   -0.01210
 38 Sn    0.00000   -0.03231    0.00544
 39 O     0.01732    0.00146    0.01312
 40 O    -0.01732    0.00146    0.01312
 41 O     0.00000   -0.00761    0.02205
 42 O    -0.00000    0.01334   -0.04110
 43 Sn   -0.00000    0.01430    0.06886
 44 Sn   -0.00000    0.00124   -0.21702
 45 O    -0.02385    0.01262    0.07010
 46 O     0.02385    0.01262    0.07010
 47 O     0.00000   -0.01536   -0.04494
 48 O     0.00000   -0.00245    1.34507
 49 Sn   -0.00000    0.01053   -2.19213
 50 Sn    0.00000   -0.00721    1.64082
 51 O    -2.41195    0.02303   -0.79050
 52 O     2.41195    0.02303   -0.79050
 53 O    -0.00000    0.00079   -0.15965
 54 O     0.00000   -0.00710    0.13518
 55 Sn   -0.00000    0.01471    0.98401
 56 Sn   -0.00000    0.08666    0.39833
 57 O    -0.98767   -0.01401   -0.03246
 58 O     0.98767   -0.01401   -0.03246
 59 O    -0.00000    0.02185   -0.54985
 60 O     0.00000   -0.02613    0.04404
 61 Sn   -0.00000    0.02609   -0.02391
 62 Sn   -0.00000    0.02181   -0.00947
 63 O     0.00733    0.00918   -0.00149
 64 O    -0.00733    0.00918   -0.00149
 65 O     0.00000   -0.00850   -0.00877
 66 O     0.00000   -0.02033   -0.03854
 67 Sn    0.00000   -0.01760    0.05847
 68 Sn   -0.00000    0.05138    0.05639
 69 O    -0.02201   -0.05740    0.04157
 70 O     0.02201   -0.05740    0.04157
 71 O     0.00000   -0.01222   -0.03070
 72 O    -0.00000    0.03332    0.07387
 73 N    -0.00000    0.01014    0.04827
 74 N    -0.00000    0.04168   -0.05842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.569126   24.431902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.474256   26.137247    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.060790   27.161409    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:57:20  -4.05   +inf  -453.180714    3      1      
iter:   2  11:00:16  -4.71  -3.89  -453.191032    3      1      
iter:   3  11:03:13  -5.15  -3.61  -453.183306    3      1      
iter:   4  11:06:09  -5.44  -4.36  -453.183514    2      1      
iter:   5  11:09:06  -5.61  -4.50  -453.183014    3      1      
iter:   6  11:12:03  -6.04  -4.61  -453.183196    2      1      
iter:   7  11:15:00  -6.17  -4.79  -453.183116    2      1      
iter:   8  11:17:57  -6.45  -4.99  -453.183191    2      1      
iter:   9  11:20:54  -6.85  -5.12  -453.183128    2      1      
iter:  10  11:23:51  -7.27  -5.09  -453.183182    2      1      
iter:  11  11:26:48  -7.82  -5.15  -453.183198    2      1      

Converged after 11 iterations.

Dipole moment: (-61.815339, -26.227152, -0.926313) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.291296
Potential:     -766.957826
External:        +0.000000
XC:            -515.581503
Entropy (-ST):   -0.557543
Local:          +19.343606
--------------------------
Free energy:   -453.461969
Extrapolated:  -453.183198

Fermi level: -7.28849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40833    0.17072
  0   319     -7.40001    0.16736
  0   320     -7.28067    0.10677
  0   321     -7.14035    0.04116

  1   318     -7.41911    0.34972
  1   319     -7.40306    0.33721
  1   320     -7.28062    0.21348
  1   321     -6.80401    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34107
  1 Sn   -0.00000    0.00681   -2.22249
  2 Sn   -0.00000    0.01060    1.65521
  3 O    -2.38984   -0.00256   -0.77503
  4 O     2.38984   -0.00256   -0.77503
  5 O     0.00000   -0.00895   -0.17591
  6 O     0.00000   -0.00471    0.11736
  7 Sn   -0.00000    0.02835    0.98060
  8 Sn   -0.00000    0.02319    0.62363
  9 O    -0.90317    0.02993   -0.08013
 10 O     0.90317    0.02993   -0.08013
 11 O     0.00000   -0.01673   -0.44966
 12 O     0.00000   -0.00370   -0.00176
 13 Sn    0.00000   -0.00123   -0.00165
 14 Sn   -0.00000    0.00052   -0.01822
 15 O     0.00315   -0.00931   -0.00662
 16 O    -0.00315   -0.00931   -0.00662
 17 O     0.00000   -0.00900    0.03916
 18 O    -0.00000    0.01266   -0.01857
 19 Sn    0.00000   -0.01177    0.04869
 20 Sn   -0.00000    0.01662    0.00013
 21 O    -0.00542   -0.03420   -0.02791
 22 O     0.00542   -0.03420   -0.02791
 23 O    -0.00000    0.03660   -0.03386
 24 O    -0.00000    0.00041    1.30511
 25 Sn    0.00000   -0.01737   -2.18341
 26 Sn    0.00000   -0.00325    1.60385
 27 O    -2.41213   -0.02038   -0.79268
 28 O     2.41213   -0.02038   -0.79268
 29 O    -0.00000    0.00726   -0.21274
 30 O    -0.00000    0.01196    0.18343
 31 Sn    0.00000   -0.04194    0.99119
 32 Sn    0.00000   -0.12369    0.39543
 33 O    -0.95749   -0.03522   -0.08929
 34 O     0.95749   -0.03522   -0.08929
 35 O     0.00000   -0.04259   -0.65466
 36 O    -0.00000    0.00779    0.03450
 37 Sn    0.00000   -0.00433   -0.01237
 38 Sn    0.00000   -0.03228    0.00541
 39 O     0.01739    0.00143    0.01327
 40 O    -0.01739    0.00143    0.01327
 41 O     0.00000   -0.00773    0.02256
 42 O    -0.00000    0.01308   -0.04093
 43 Sn   -0.00000    0.01423    0.06846
 44 Sn   -0.00000    0.00261   -0.21893
 45 O    -0.02601    0.00974    0.07172
 46 O     0.02601    0.00974    0.07172
 47 O     0.00000   -0.01563   -0.04598
 48 O     0.00000   -0.00245    1.34537
 49 Sn   -0.00000    0.01053   -2.19204
 50 Sn    0.00000   -0.00721    1.64107
 51 O    -2.41192    0.02303   -0.79028
 52 O     2.41192    0.02303   -0.79028
 53 O    -0.00000    0.00079   -0.15953
 54 O     0.00000   -0.00710    0.13527
 55 Sn   -0.00000    0.01471    0.98397
 56 Sn   -0.00000    0.08665    0.39820
 57 O    -0.98768   -0.01401   -0.03240
 58 O     0.98768   -0.01401   -0.03240
 59 O    -0.00000    0.02186   -0.54975
 60 O     0.00000   -0.02612    0.04420
 61 Sn   -0.00000    0.02607   -0.02410
 62 Sn   -0.00000    0.02177   -0.00956
 63 O     0.00741    0.00918   -0.00138
 64 O    -0.00741    0.00918   -0.00138
 65 O     0.00000   -0.00839   -0.00837
 66 O     0.00000   -0.02016   -0.03847
 67 Sn    0.00000   -0.01766    0.05840
 68 Sn   -0.00000    0.05090    0.05617
 69 O    -0.02215   -0.05742    0.04142
 70 O     0.02215   -0.05742    0.04142
 71 O     0.00000   -0.01191   -0.03142
 72 O    -0.00000    0.03674    0.05391
 73 N    -0.00000    0.02184    0.01295
 74 N    -0.00000    0.03784   -0.02822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.567118   24.434386    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.473599   26.138941    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.055204   27.160967    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:52:58  -4.03   +inf  -453.178064    3      1      
iter:   2  11:55:55  -4.48  -3.59  -453.207057    4      1      
iter:   3  11:58:51  -4.86  -3.25  -453.184528    4      1      
iter:   4  12:01:48  -5.37  -4.06  -453.183653    3      1      
iter:   5  12:04:45  -5.41  -4.29  -453.182748    3      1      
iter:   6  12:07:41  -5.95  -4.37  -453.183005    2      1      
iter:   7  12:10:38  -6.19  -4.58  -453.183048    2      1      
iter:   8  12:13:34  -6.22  -4.82  -453.183295    2      1      
iter:   9  12:16:30  -6.69  -4.97  -453.183144    2      1      
iter:  10  12:19:27  -7.12  -5.08  -453.183169    2      1      
iter:  11  12:22:23  -7.43  -5.10  -453.183144    2      1      

Converged after 11 iterations.

Dipole moment: (-61.815452, -26.227542, -0.926025) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.181453
Potential:     -766.866331
External:        +0.000000
XC:            -515.563644
Entropy (-ST):   -0.557505
Local:          +19.344131
--------------------------
Free energy:   -453.461896
Extrapolated:  -453.183144

Fermi level: -7.28852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40858    0.17081
  0   319     -7.40003    0.16735
  0   320     -7.28069    0.10676
  0   321     -7.14023    0.04111

  1   318     -7.41934    0.34987
  1   319     -7.40306    0.33719
  1   320     -7.28063    0.21346
  1   321     -6.80387    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34075
  1 Sn   -0.00000    0.00681   -2.22277
  2 Sn   -0.00000    0.01060    1.65483
  3 O    -2.38985   -0.00256   -0.77514
  4 O     2.38985   -0.00256   -0.77514
  5 O     0.00000   -0.00895   -0.17578
  6 O     0.00000   -0.00471    0.11749
  7 Sn   -0.00000    0.02835    0.98041
  8 Sn   -0.00000    0.02319    0.62346
  9 O    -0.90316    0.02992   -0.08009
 10 O     0.90316    0.02992   -0.08009
 11 O     0.00000   -0.01673   -0.44957
 12 O     0.00000   -0.00370   -0.00172
 13 Sn    0.00000   -0.00120   -0.00200
 14 Sn   -0.00000    0.00053   -0.01835
 15 O     0.00323   -0.00933   -0.00664
 16 O    -0.00323   -0.00933   -0.00664
 17 O     0.00000   -0.00901    0.03932
 18 O    -0.00000    0.01269   -0.01850
 19 Sn    0.00000   -0.01155    0.04930
 20 Sn   -0.00000    0.01634    0.03364
 21 O    -0.00654   -0.03212   -0.02771
 22 O     0.00654   -0.03212   -0.02771
 23 O    -0.00000    0.03684   -0.03410
 24 O    -0.00000    0.00041    1.30479
 25 Sn    0.00000   -0.01737   -2.18369
 26 Sn    0.00000   -0.00325    1.60347
 27 O    -2.41215   -0.02038   -0.79279
 28 O     2.41215   -0.02038   -0.79279
 29 O    -0.00000    0.00726   -0.21261
 30 O    -0.00000    0.01196    0.18357
 31 Sn    0.00000   -0.04193    0.99100
 32 Sn    0.00000   -0.12369    0.39527
 33 O    -0.95748   -0.03522   -0.08925
 34 O     0.95748   -0.03522   -0.08925
 35 O     0.00000   -0.04259   -0.65458
 36 O    -0.00000    0.00780    0.03461
 37 Sn    0.00000   -0.00437   -0.01269
 38 Sn    0.00000   -0.03227    0.00539
 39 O     0.01748    0.00143    0.01325
 40 O    -0.01748    0.00143    0.01325
 41 O     0.00000   -0.00782    0.02290
 42 O    -0.00000    0.01292   -0.04095
 43 Sn   -0.00000    0.01399    0.06906
 44 Sn   -0.00000    0.00385   -0.21935
 45 O    -0.02862    0.00657    0.07381
 46 O     0.02862    0.00657    0.07381
 47 O     0.00000   -0.01596   -0.04595
 48 O     0.00000   -0.00246    1.34505
 49 Sn   -0.00000    0.01053   -2.19232
 50 Sn    0.00000   -0.00721    1.64070
 51 O    -2.41193    0.02303   -0.79040
 52 O     2.41193    0.02303   -0.79040
 53 O    -0.00000    0.00079   -0.15939
 54 O     0.00000   -0.00710    0.13540
 55 Sn   -0.00000    0.01471    0.98378
 56 Sn   -0.00000    0.08665    0.39804
 57 O    -0.98767   -0.01401   -0.03236
 58 O     0.98767   -0.01401   -0.03236
 59 O    -0.00000    0.02186   -0.54967
 60 O     0.00000   -0.02613    0.04432
 61 Sn   -0.00000    0.02607   -0.02445
 62 Sn   -0.00000    0.02176   -0.00971
 63 O     0.00750    0.00920   -0.00142
 64 O    -0.00750    0.00920   -0.00142
 65 O     0.00000   -0.00829   -0.00808
 66 O     0.00000   -0.02000   -0.03853
 67 Sn    0.00000   -0.01772    0.05911
 68 Sn   -0.00000    0.05009    0.05641
 69 O    -0.02235   -0.05748    0.04138
 70 O     0.02235   -0.05748    0.04138
 71 O     0.00000   -0.01183   -0.03168
 72 O    -0.00000    0.03740    0.04108
 73 N    -0.00000    0.02935    0.00188
 74 N    -0.00000    0.05635    0.00188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.564876   24.437052    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.472898   26.140750    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.050282   27.160908    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:48:29  -4.09   +inf  -453.180370    3      1      
iter:   2  12:51:25  -4.73  -3.83  -453.192275    3      1      
iter:   3  12:54:22  -5.18  -3.55  -453.183363    3      1      
iter:   4  12:57:18  -5.40  -4.28  -453.183325    2      1      
iter:   5  13:00:15  -5.67  -4.55  -453.182969    3      1      
iter:   6  13:03:11  -6.13  -4.63  -453.183229    2      1      
iter:   7  13:06:07  -6.27  -4.72  -453.183023    3      1      
iter:   8  13:09:04  -6.56  -4.95  -453.183103    2      1      
iter:   9  13:12:00  -6.92  -5.07  -453.183030    2      1      
iter:  10  13:14:57  -7.13  -5.05  -453.183084    2      1      
iter:  11  13:17:54  -7.76  -5.13  -453.183096    2      1      

Converged after 11 iterations.

Dipole moment: (-61.815573, -26.228167, -0.925989) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +810.068170
Potential:     -766.772381
External:        +0.000000
XC:            -515.544952
Entropy (-ST):   -0.557258
Local:          +19.344696
--------------------------
Free energy:   -453.461724
Extrapolated:  -453.183096

Fermi level: -7.28831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40859    0.17089
  0   319     -7.39967    0.16729
  0   320     -7.28034    0.10669
  0   321     -7.14018    0.04116

  1   318     -7.41932    0.35001
  1   319     -7.40268    0.33705
  1   320     -7.28029    0.21331
  1   321     -6.80380    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34107
  1 Sn   -0.00000    0.00681   -2.22272
  2 Sn   -0.00000    0.01060    1.65489
  3 O    -2.38989   -0.00256   -0.77515
  4 O     2.38989   -0.00256   -0.77515
  5 O     0.00000   -0.00895   -0.17586
  6 O     0.00000   -0.00471    0.11750
  7 Sn   -0.00000    0.02834    0.98037
  8 Sn   -0.00000    0.02319    0.62331
  9 O    -0.90321    0.02993   -0.08006
 10 O     0.90321    0.02993   -0.08006
 11 O     0.00000   -0.01673   -0.44945
 12 O     0.00000   -0.00371   -0.00141
 13 Sn    0.00000   -0.00113   -0.00245
 14 Sn   -0.00000    0.00053   -0.01860
 15 O     0.00329   -0.00929   -0.00643
 16 O    -0.00329   -0.00929   -0.00643
 17 O     0.00000   -0.00904    0.03967
 18 O    -0.00000    0.01274   -0.01841
 19 Sn    0.00000   -0.01179    0.04991
 20 Sn   -0.00000    0.01582    0.06853
 21 O    -0.00765   -0.03017   -0.02716
 22 O     0.00765   -0.03017   -0.02716
 23 O    -0.00000    0.03703   -0.03413
 24 O    -0.00000    0.00041    1.30511
 25 Sn    0.00000   -0.01737   -2.18365
 26 Sn    0.00000   -0.00325    1.60353
 27 O    -2.41218   -0.02039   -0.79280
 28 O     2.41218   -0.02039   -0.79280
 29 O    -0.00000    0.00726   -0.21269
 30 O    -0.00000    0.01196    0.18357
 31 Sn    0.00000   -0.04193    0.99096
 32 Sn    0.00000   -0.12369    0.39509
 33 O    -0.95753   -0.03522   -0.08921
 34 O     0.95753   -0.03522   -0.08921
 35 O     0.00000   -0.04260   -0.65447
 36 O    -0.00000    0.00779    0.03486
 37 Sn    0.00000   -0.00444   -0.01319
 38 Sn    0.00000   -0.03221    0.00530
 39 O     0.01754    0.00138    0.01345
 40 O    -0.01754    0.00138    0.01345
 41 O     0.00000   -0.00795    0.02352
 42 O    -0.00000    0.01261   -0.04074
 43 Sn   -0.00000    0.01423    0.06948
 44 Sn   -0.00000    0.00531   -0.21999
 45 O    -0.03118    0.00351    0.07604
 46 O     0.03118    0.00351    0.07604
 47 O     0.00000   -0.01639   -0.04629
 48 O     0.00000   -0.00245    1.34538
 49 Sn   -0.00000    0.01053   -2.19227
 50 Sn    0.00000   -0.00721    1.64076
 51 O    -2.41197    0.02303   -0.79041
 52 O     2.41197    0.02303   -0.79041
 53 O    -0.00000    0.00079   -0.15947
 54 O     0.00000   -0.00710    0.13541
 55 Sn   -0.00000    0.01471    0.98376
 56 Sn   -0.00000    0.08665    0.39786
 57 O    -0.98771   -0.01401   -0.03232
 58 O     0.98771   -0.01401   -0.03232
 59 O    -0.00000    0.02187   -0.54956
 60 O     0.00000   -0.02612    0.04454
 61 Sn   -0.00000    0.02605   -0.02475
 62 Sn   -0.00000    0.02171   -0.00993
 63 O     0.00756    0.00921   -0.00126
 64 O    -0.00756    0.00921   -0.00126
 65 O     0.00000   -0.00815   -0.00755
 66 O     0.00000   -0.01973   -0.03838
 67 Sn    0.00000   -0.01776    0.05960
 68 Sn   -0.00000    0.04913    0.05650
 69 O    -0.02256   -0.05756    0.04146
 70 O     0.02256   -0.05756    0.04146
 71 O     0.00000   -0.01163   -0.03208
 72 O    -0.00000    0.03397    0.03511
 73 N    -0.00000    0.02961   -0.01584
 74 N    -0.00000    0.05072    0.03979

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.563038   24.440488    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.472015   26.142474    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.045918   27.160976    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:44:02  -4.13   +inf  -453.177328    3      1      
iter:   2  13:46:59  -4.44  -3.52  -453.212969    4      1      
iter:   3  13:49:56  -4.82  -3.18  -453.184722    4      1      
iter:   4  13:52:53  -5.40  -4.01  -453.183763    3      1      
iter:   5  13:55:50  -5.45  -4.23  -453.182707    3      1      
iter:   6  13:58:47  -6.00  -4.37  -453.182983    3      1      
iter:   7  14:01:44  -6.34  -4.60  -453.182985    2      1      
iter:   8  14:04:40  -6.28  -4.77  -453.183203    2      1      
iter:   9  14:07:37  -6.67  -4.97  -453.183063    2      1      
iter:  10  14:10:34  -7.14  -5.06  -453.183107    2      1      
iter:  11  14:13:31  -7.44  -5.13  -453.183096    2      1      

Converged after 11 iterations.

Dipole moment: (-61.815719, -26.228890, -0.926021) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.933521
Potential:     -766.661323
External:        +0.000000
XC:            -515.522227
Entropy (-ST):   -0.557086
Local:          +19.345476
--------------------------
Free energy:   -453.461639
Extrapolated:  -453.183096

Fermi level: -7.28836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40892    0.17101
  0   319     -7.39961    0.16724
  0   320     -7.28029    0.10663
  0   321     -7.14025    0.04117

  1   318     -7.41962    0.35020
  1   319     -7.40259    0.33693
  1   320     -7.28023    0.21320
  1   321     -6.80387    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34111
  1 Sn   -0.00000    0.00681   -2.22288
  2 Sn   -0.00000    0.01060    1.65478
  3 O    -2.38983   -0.00256   -0.77517
  4 O     2.38983   -0.00256   -0.77517
  5 O     0.00000   -0.00895   -0.17579
  6 O     0.00000   -0.00471    0.11758
  7 Sn   -0.00000    0.02834    0.98022
  8 Sn   -0.00000    0.02319    0.62312
  9 O    -0.90321    0.02993   -0.08003
 10 O     0.90321    0.02993   -0.08003
 11 O     0.00000   -0.01673   -0.44937
 12 O     0.00000   -0.00371   -0.00136
 13 Sn    0.00000   -0.00107   -0.00286
 14 Sn   -0.00000    0.00053   -0.01875
 15 O     0.00339   -0.00931   -0.00646
 16 O    -0.00339   -0.00931   -0.00646
 17 O     0.00000   -0.00904    0.03978
 18 O    -0.00000    0.01280   -0.01834
 19 Sn    0.00000   -0.01145    0.05062
 20 Sn   -0.00000    0.01423    0.11424
 21 O    -0.00985   -0.02680   -0.02593
 22 O     0.00985   -0.02680   -0.02593
 23 O    -0.00000    0.03710   -0.03484
 24 O    -0.00000    0.00041    1.30515
 25 Sn    0.00000   -0.01737   -2.18381
 26 Sn    0.00000   -0.00325    1.60342
 27 O    -2.41212   -0.02038   -0.79282
 28 O     2.41212   -0.02038   -0.79282
 29 O    -0.00000    0.00726   -0.21263
 30 O    -0.00000    0.01197    0.18365
 31 Sn    0.00000   -0.04193    0.99081
 32 Sn    0.00000   -0.12369    0.39491
 33 O    -0.95753   -0.03522   -0.08918
 34 O     0.95753   -0.03522   -0.08918
 35 O     0.00000   -0.04260   -0.65438
 36 O    -0.00000    0.00779    0.03500
 37 Sn    0.00000   -0.00450   -0.01362
 38 Sn    0.00000   -0.03218    0.00523
 39 O     0.01765    0.00139    0.01342
 40 O    -0.01765    0.00139    0.01342
 41 O     0.00000   -0.00806    0.02401
 42 O    -0.00000    0.01238   -0.04064
 43 Sn   -0.00000    0.01394    0.06976
 44 Sn   -0.00000    0.00688   -0.22141
 45 O    -0.03436   -0.00059    0.07844
 46 O     0.03436   -0.00059    0.07844
 47 O     0.00000   -0.01672   -0.04711
 48 O     0.00000   -0.00246    1.34541
 49 Sn   -0.00000    0.01052   -2.19243
 50 Sn    0.00000   -0.00721    1.64064
 51 O    -2.41191    0.02303   -0.79043
 52 O     2.41191    0.02303   -0.79043
 53 O    -0.00000    0.00079   -0.15940
 54 O     0.00000   -0.00710    0.13549
 55 Sn   -0.00000    0.01471    0.98361
 56 Sn   -0.00000    0.08665    0.39768
 57 O    -0.98772   -0.01401   -0.03230
 58 O     0.98772   -0.01401   -0.03230
 59 O    -0.00000    0.02187   -0.54948
 60 O     0.00000   -0.02612    0.04468
 61 Sn   -0.00000    0.02605   -0.02513
 62 Sn   -0.00000    0.02168   -0.01006
 63 O     0.00768    0.00922   -0.00129
 64 O    -0.00768    0.00922   -0.00129
 65 O     0.00000   -0.00806   -0.00717
 66 O     0.00000   -0.01957   -0.03837
 67 Sn    0.00000   -0.01784    0.05991
 68 Sn   -0.00000    0.04829    0.05625
 69 O    -0.02278   -0.05761    0.04129
 70 O     0.02278   -0.05761    0.04129
 71 O     0.00000   -0.01139   -0.03281
 72 O    -0.00000    0.03521    0.01136
 73 N    -0.00000    0.03869   -0.04120
 74 N    -0.00000    0.00886    0.07959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.561010   24.444033    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.471231   26.144276    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.041305   27.161167    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:32  -4.09   +inf  -453.177393    3      1      
iter:   2  14:42:29  -4.42  -3.51  -453.213155    4      1      
iter:   3  14:45:26  -4.79  -3.18  -453.184966    4      1      
iter:   4  14:48:23  -5.35  -3.96  -453.183897    3      1      
iter:   5  14:51:19  -5.39  -4.18  -453.182747    3      1      
iter:   6  14:54:16  -5.98  -4.36  -453.183083    3      1      
iter:   7  14:57:13  -6.28  -4.61  -453.183011    2      1      
iter:   8  15:00:09  -6.26  -4.76  -453.183251    2      1      
iter:   9  15:03:06  -6.57  -4.91  -453.183079    2      1      
iter:  10  15:06:02  -7.10  -5.01  -453.183121    2      1      
iter:  11  15:08:59  -7.31  -5.11  -453.183105    2      1      
iter:  12  15:11:56  -7.62  -5.16  -453.183150    2      1      

Converged after 12 iterations.

Dipole moment: (-61.815883, -26.230124, -0.925718) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.760198
Potential:     -766.516716
External:        +0.000000
XC:            -515.493507
Entropy (-ST):   -0.556799
Local:          +19.345274
--------------------------
Free energy:   -453.461549
Extrapolated:  -453.183150

Fermi level: -7.28802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40885    0.17111
  0   319     -7.39906    0.16716
  0   320     -7.27983    0.10657
  0   321     -7.13992    0.04117

  1   318     -7.41956    0.35041
  1   319     -7.40201    0.33674
  1   320     -7.27978    0.21307
  1   321     -6.80350    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34152
  1 Sn   -0.00000    0.00681   -2.22264
  2 Sn   -0.00000    0.01060    1.65494
  3 O    -2.39001   -0.00256   -0.77528
  4 O     2.39001   -0.00256   -0.77528
  5 O     0.00000   -0.00895   -0.17611
  6 O     0.00000   -0.00471    0.11741
  7 Sn   -0.00000    0.02833    0.98038
  8 Sn   -0.00000    0.02319    0.62301
  9 O    -0.90331    0.02994   -0.07996
 10 O     0.90331    0.02994   -0.07996
 11 O     0.00000   -0.01673   -0.44929
 12 O     0.00000   -0.00371   -0.00088
 13 Sn    0.00000   -0.00084   -0.00366
 14 Sn   -0.00000    0.00051   -0.01905
 15 O     0.00340   -0.00930   -0.00625
 16 O    -0.00340   -0.00930   -0.00625
 17 O     0.00000   -0.00908    0.04005
 18 O    -0.00000    0.01287   -0.01813
 19 Sn    0.00000   -0.01237    0.05080
 20 Sn   -0.00000    0.01300    0.15785
 21 O    -0.01098   -0.02484   -0.02532
 22 O     0.01098   -0.02484   -0.02532
 23 O    -0.00000    0.03724   -0.03437
 24 O    -0.00000    0.00041    1.30556
 25 Sn    0.00000   -0.01737   -2.18356
 26 Sn    0.00000   -0.00325    1.60358
 27 O    -2.41230   -0.02038   -0.79294
 28 O     2.41230   -0.02038   -0.79294
 29 O    -0.00000    0.00726   -0.21293
 30 O    -0.00000    0.01196    0.18348
 31 Sn    0.00000   -0.04192    0.99097
 32 Sn    0.00000   -0.12368    0.39472
 33 O    -0.95764   -0.03523   -0.08912
 34 O     0.95764   -0.03523   -0.08912
 35 O     0.00000   -0.04262   -0.65432
 36 O    -0.00000    0.00780    0.03536
 37 Sn    0.00000   -0.00473   -0.01457
 38 Sn    0.00000   -0.03214    0.00514
 39 O     0.01767    0.00138    0.01362
 40 O    -0.01767    0.00138    0.01362
 41 O     0.00000   -0.00817    0.02491
 42 O    -0.00000    0.01198   -0.04014
 43 Sn   -0.00000    0.01477    0.06990
 44 Sn   -0.00000    0.00913   -0.22256
 45 O    -0.03647   -0.00329    0.08030
 46 O     0.03647   -0.00329    0.08030
 47 O     0.00000   -0.01714   -0.04734
 48 O     0.00000   -0.00244    1.34582
 49 Sn   -0.00000    0.01053   -2.19219
 50 Sn    0.00000   -0.00721    1.64081
 51 O    -2.41209    0.02303   -0.79054
 52 O     2.41209    0.02303   -0.79054
 53 O    -0.00000    0.00078   -0.15971
 54 O     0.00000   -0.00710    0.13532
 55 Sn   -0.00000    0.01471    0.98379
 56 Sn   -0.00000    0.08664    0.39749
 57 O    -0.98782   -0.01401   -0.03224
 58 O     0.98782   -0.01401   -0.03224
 59 O    -0.00000    0.02189   -0.54941
 60 O     0.00000   -0.02613    0.04501
 61 Sn   -0.00000    0.02605   -0.02566
 62 Sn   -0.00000    0.02165   -0.01020
 63 O     0.00769    0.00923   -0.00109
 64 O    -0.00769    0.00923   -0.00109
 65 O     0.00000   -0.00794   -0.00633
 66 O     0.00000   -0.01925   -0.03786
 67 Sn    0.00000   -0.01775    0.06031
 68 Sn   -0.00000    0.04670    0.05555
 69 O    -0.02306   -0.05764    0.04120
 70 O     0.02306   -0.05764    0.04120
 71 O     0.00000   -0.01116   -0.03333
 72 O    -0.00000    0.04343   -0.03124
 73 N    -0.00000    0.03421   -0.04660
 74 N     0.00000   -0.00964    0.08061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.558377   24.446902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.470454   26.145751    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.037252   27.161188    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:38:20  -4.19   +inf  -453.176845    3      1      
iter:   2  15:41:16  -4.43  -3.50  -453.216066    4      1      
iter:   3  15:44:13  -4.73  -3.15  -453.184670    4      1      
iter:   4  15:47:10  -5.36  -4.01  -453.183639    3      1      
iter:   5  15:50:07  -5.56  -4.27  -453.182737    3      1      
iter:   6  15:53:03  -5.86  -4.49  -453.182636    2      1      
iter:   7  15:56:00  -6.33  -4.51  -453.182848    2      1      
iter:   8  15:58:58  -6.50  -4.79  -453.182971    2      1      
iter:   9  16:01:55  -6.81  -5.06  -453.182908    2      1      
iter:  10  16:04:52  -7.37  -5.11  -453.183036    2      1      
iter:  11  16:07:49  -7.52  -5.08  -453.182935    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816011, -26.230524, -0.925733) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.631157
Potential:     -766.410765
External:        +0.000000
XC:            -515.470760
Entropy (-ST):   -0.556691
Local:          +19.345778
--------------------------
Free energy:   -453.461280
Extrapolated:  -453.182935

Fermi level: -7.28808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40921    0.17123
  0   319     -7.39907    0.16714
  0   320     -7.27982    0.10652
  0   321     -7.14010    0.04121

  1   318     -7.41984    0.35057
  1   319     -7.40200    0.33668
  1   320     -7.27976    0.21298
  1   321     -6.80368    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.34106
  1 Sn   -0.00000    0.00681   -2.22302
  2 Sn   -0.00000    0.01060    1.65455
  3 O    -2.38979   -0.00256   -0.77522
  4 O     2.38979   -0.00256   -0.77522
  5 O     0.00000   -0.00896   -0.17580
  6 O     0.00000   -0.00471    0.11772
  7 Sn   -0.00000    0.02833    0.97999
  8 Sn   -0.00000    0.02319    0.62275
  9 O    -0.90323    0.02993   -0.07998
 10 O     0.90323    0.02993   -0.07998
 11 O     0.00000   -0.01673   -0.44923
 12 O     0.00000   -0.00372   -0.00102
 13 Sn    0.00000   -0.00089   -0.00389
 14 Sn   -0.00000    0.00053   -0.01920
 15 O     0.00356   -0.00931   -0.00636
 16 O    -0.00356   -0.00931   -0.00636
 17 O     0.00000   -0.00907    0.04019
 18 O    -0.00000    0.01291   -0.01823
 19 Sn    0.00000   -0.01177    0.05182
 20 Sn   -0.00000    0.01238    0.19277
 21 O    -0.01244   -0.02214   -0.02494
 22 O     0.01244   -0.02214   -0.02494
 23 O    -0.00000    0.03755   -0.03509
 24 O    -0.00000    0.00041    1.30509
 25 Sn    0.00000   -0.01737   -2.18393
 26 Sn    0.00000   -0.00325    1.60320
 27 O    -2.41208   -0.02038   -0.79287
 28 O     2.41208   -0.02038   -0.79287
 29 O    -0.00000    0.00726   -0.21263
 30 O    -0.00000    0.01196    0.18378
 31 Sn    0.00000   -0.04191    0.99058
 32 Sn    0.00000   -0.12368    0.39452
 33 O    -0.95756   -0.03522   -0.08913
 34 O     0.95756   -0.03522   -0.08913
 35 O     0.00000   -0.04261   -0.65427
 36 O    -0.00000    0.00779    0.03536
 37 Sn    0.00000   -0.00470   -0.01469
 38 Sn    0.00000   -0.03212    0.00508
 39 O     0.01784    0.00137    0.01352
 40 O    -0.01784    0.00137    0.01352
 41 O     0.00000   -0.00830    0.02514
 42 O    -0.00000    0.01180   -0.04038
 43 Sn   -0.00000    0.01423    0.07079
 44 Sn   -0.00000    0.01033   -0.22295
 45 O    -0.04006   -0.00758    0.08317
 46 O     0.04006   -0.00758    0.08317
 47 O     0.00000   -0.01753   -0.04756
 48 O     0.00000   -0.00247    1.34536
 49 Sn   -0.00000    0.01053   -2.19256
 50 Sn    0.00000   -0.00721    1.64042
 51 O    -2.41187    0.02303   -0.79048
 52 O     2.41187    0.02303   -0.79048
 53 O    -0.00000    0.00079   -0.15941
 54 O     0.00000   -0.00710    0.13562
 55 Sn   -0.00000    0.01471    0.98340
 56 Sn   -0.00000    0.08665    0.39730
 57 O    -0.98774   -0.01401   -0.03225
 58 O     0.98774   -0.01401   -0.03225
 59 O    -0.00000    0.02188   -0.54936
 60 O     0.00000   -0.02611    0.04502
 61 Sn   -0.00000    0.02605   -0.02593
 62 Sn   -0.00000    0.02162   -0.01045
 63 O     0.00787    0.00925   -0.00122
 64 O    -0.00787    0.00925   -0.00122
 65 O     0.00000   -0.00782   -0.00622
 66 O     0.00000   -0.01907   -0.03822
 67 Sn    0.00000   -0.01794    0.06122
 68 Sn   -0.00000    0.04592    0.05612
 69 O    -0.02329   -0.05777    0.04132
 70 O     0.02329   -0.05777    0.04132
 71 O     0.00000   -0.01109   -0.03362
 72 O    -0.00000    0.04730   -0.07166
 73 N    -0.00000    0.03862   -0.05627
 74 N    -0.00000    0.00202    0.08588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.556164   24.450099    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.469541   26.147206    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.033305   27.161277    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:33:59  -4.21   +inf  -453.177357    3      1      
iter:   2  16:36:56  -4.55  -3.58  -453.206937    4      1      
iter:   3  16:39:53  -4.91  -3.24  -453.183870    4      1      
iter:   4  16:42:50  -5.49  -4.07  -453.183089    3      1      
iter:   5  16:45:47  -5.56  -4.26  -453.182250    3      1      
iter:   6  16:48:44  -6.14  -4.46  -453.182524    2      1      
iter:   7  16:51:41  -6.41  -4.70  -453.182429    2      1      
iter:   8  16:54:38  -6.37  -4.83  -453.182615    2      1      
iter:   9  16:57:35  -6.71  -4.99  -453.182486    2      1      
iter:  10  17:00:32  -7.27  -5.06  -453.182535    2      1      
iter:  11  17:03:29  -7.49  -5.23  -453.182532    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816159, -26.231341, -0.925619) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.487724
Potential:     -766.291987
External:        +0.000000
XC:            -515.446076
Entropy (-ST):   -0.556465
Local:          +19.346039
--------------------------
Free energy:   -453.460764
Extrapolated:  -453.182532

Fermi level: -7.28795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40935    0.17133
  0   319     -7.39878    0.16707
  0   320     -7.27957    0.10646
  0   321     -7.14004    0.04124

  1   318     -7.41995    0.35075
  1   319     -7.40168    0.33653
  1   320     -7.27951    0.21286
  1   321     -6.80360    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34136
  1 Sn   -0.00000    0.00681   -2.22310
  2 Sn   -0.00000    0.01060    1.65453
  3 O    -2.38988   -0.00256   -0.77515
  4 O     2.38988   -0.00256   -0.77515
  5 O     0.00000   -0.00895   -0.17567
  6 O     0.00000   -0.00471    0.11783
  7 Sn   -0.00000    0.02832    0.97993
  8 Sn   -0.00000    0.02319    0.62257
  9 O    -0.90328    0.02994   -0.07986
 10 O     0.90328    0.02994   -0.07986
 11 O     0.00000   -0.01673   -0.44902
 12 O     0.00000   -0.00372   -0.00071
 13 Sn    0.00000   -0.00084   -0.00433
 14 Sn   -0.00000    0.00052   -0.01941
 15 O     0.00363   -0.00929   -0.00616
 16 O    -0.00363   -0.00929   -0.00616
 17 O     0.00000   -0.00908    0.04066
 18 O    -0.00000    0.01298   -0.01807
 19 Sn    0.00000   -0.01172    0.05256
 20 Sn   -0.00000    0.01098    0.23245
 21 O    -0.01416   -0.01938   -0.02402
 22 O     0.01416   -0.01938   -0.02402
 23 O    -0.00000    0.03767   -0.03543
 24 O    -0.00000    0.00041    1.30540
 25 Sn    0.00000   -0.01737   -2.18403
 26 Sn    0.00000   -0.00325    1.60317
 27 O    -2.41218   -0.02039   -0.79280
 28 O     2.41218   -0.02039   -0.79280
 29 O    -0.00000    0.00726   -0.21250
 30 O    -0.00000    0.01197    0.18389
 31 Sn    0.00000   -0.04191    0.99052
 32 Sn    0.00000   -0.12368    0.39431
 33 O    -0.95760   -0.03523   -0.08901
 34 O     0.95760   -0.03523   -0.08901
 35 O     0.00000   -0.04262   -0.65406
 36 O    -0.00000    0.00780    0.03566
 37 Sn    0.00000   -0.00476   -0.01518
 38 Sn    0.00000   -0.03208    0.00500
 39 O     0.01792    0.00134    0.01373
 40 O    -0.01792    0.00134    0.01373
 41 O     0.00000   -0.00846    0.02582
 42 O    -0.00000    0.01146   -0.04017
 43 Sn   -0.00000    0.01422    0.07117
 44 Sn   -0.00000    0.01201   -0.22393
 45 O    -0.04294   -0.01120    0.08552
 46 O     0.04294   -0.01120    0.08552
 47 O     0.00000   -0.01793   -0.04816
 48 O     0.00000   -0.00245    1.34566
 49 Sn   -0.00000    0.01053   -2.19265
 50 Sn    0.00000   -0.00721    1.64039
 51 O    -2.41196    0.02303   -0.79040
 52 O     2.41196    0.02303   -0.79040
 53 O    -0.00000    0.00079   -0.15928
 54 O     0.00000   -0.00710    0.13572
 55 Sn   -0.00000    0.01471    0.98336
 56 Sn   -0.00000    0.08664    0.39709
 57 O    -0.98778   -0.01401   -0.03213
 58 O     0.98778   -0.01401   -0.03213
 59 O    -0.00000    0.02189   -0.54915
 60 O     0.00000   -0.02611    0.04531
 61 Sn   -0.00000    0.02605   -0.02630
 62 Sn   -0.00000    0.02158   -0.01061
 63 O     0.00795    0.00926   -0.00106
 64 O    -0.00795    0.00926   -0.00106
 65 O     0.00000   -0.00766   -0.00565
 66 O     0.00000   -0.01882   -0.03810
 67 Sn    0.00000   -0.01801    0.06172
 68 Sn   -0.00000    0.04497    0.05611
 69 O    -0.02355   -0.05786    0.04130
 70 O     0.02355   -0.05786    0.04130
 71 O     0.00000   -0.01084   -0.03419
 72 O    -0.00000    0.05912   -0.13010
 73 N    -0.00000    0.04350   -0.06491
 74 N    -0.00000    0.02065    0.09515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.553461   24.452097    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.468570   26.148587    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.029931   27.161398    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:29:41  -4.34   +inf  -453.178818    3      1      
iter:   2  17:32:38  -4.90  -3.84  -453.193067    4      1      
iter:   3  17:35:36  -5.32  -3.50  -453.182420    3      1      
iter:   4  17:38:32  -5.84  -4.38  -453.182020    3      1      
iter:   5  17:41:29  -5.91  -4.54  -453.181862    2      1      
iter:   6  17:44:26  -6.36  -4.71  -453.181956    2      1      
iter:   7  17:47:23  -6.53  -4.84  -453.181917    2      1      
iter:   8  17:50:19  -6.68  -5.08  -453.181998    2      1      
iter:   9  17:53:16  -7.17  -5.20  -453.181930    2      1      
iter:  10  17:56:13  -7.58  -5.21  -453.181986    2      1      

Converged after 10 iterations.

Dipole moment: (-61.816261, -26.231737, -0.925688) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.430402
Potential:     -766.244126
External:        +0.000000
XC:            -515.436465
Entropy (-ST):   -0.556302
Local:          +19.346355
--------------------------
Free energy:   -453.460137
Extrapolated:  -453.181986

Fermi level: -7.28790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40951    0.17141
  0   319     -7.39862    0.16702
  0   320     -7.27947    0.10643
  0   321     -7.14008    0.04126

  1   318     -7.42009    0.35089
  1   319     -7.40150    0.33642
  1   320     -7.27941    0.21279
  1   321     -6.80363    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34136
  1 Sn   -0.00000    0.00681   -2.22299
  2 Sn   -0.00000    0.01060    1.65464
  3 O    -2.38991   -0.00256   -0.77509
  4 O     2.38991   -0.00256   -0.77509
  5 O     0.00000   -0.00895   -0.17565
  6 O     0.00000   -0.00471    0.11785
  7 Sn   -0.00000    0.02832    0.97987
  8 Sn   -0.00000    0.02318    0.62243
  9 O    -0.90327    0.02993   -0.07983
 10 O     0.90327    0.02993   -0.07983
 11 O     0.00000   -0.01673   -0.44897
 12 O     0.00000   -0.00372   -0.00060
 13 Sn    0.00000   -0.00082   -0.00461
 14 Sn   -0.00000    0.00053   -0.01951
 15 O     0.00369   -0.00930   -0.00605
 16 O    -0.00369   -0.00930   -0.00605
 17 O     0.00000   -0.00911    0.04106
 18 O    -0.00000    0.01303   -0.01775
 19 Sn    0.00000   -0.01179    0.05272
 20 Sn   -0.00000    0.01045    0.25357
 21 O    -0.01442   -0.01830   -0.02427
 22 O     0.01442   -0.01830   -0.02427
 23 O    -0.00000    0.03786   -0.03593
 24 O    -0.00000    0.00041    1.30540
 25 Sn    0.00000   -0.01737   -2.18392
 26 Sn    0.00000   -0.00325    1.60329
 27 O    -2.41220   -0.02038   -0.79273
 28 O     2.41220   -0.02038   -0.79273
 29 O    -0.00000    0.00726   -0.21249
 30 O    -0.00000    0.01196    0.18391
 31 Sn    0.00000   -0.04190    0.99045
 32 Sn    0.00000   -0.12367    0.39417
 33 O    -0.95760   -0.03522   -0.08898
 34 O     0.95760   -0.03522   -0.08898
 35 O     0.00000   -0.04262   -0.65403
 36 O    -0.00000    0.00779    0.03580
 37 Sn    0.00000   -0.00477   -0.01546
 38 Sn    0.00000   -0.03207    0.00504
 39 O     0.01798    0.00133    0.01382
 40 O    -0.01798    0.00133    0.01382
 41 O     0.00000   -0.00857    0.02632
 42 O    -0.00000    0.01127   -0.03990
 43 Sn   -0.00000    0.01431    0.07092
 44 Sn   -0.00000    0.01329   -0.22551
 45 O    -0.04519   -0.01385    0.08735
 46 O     0.04519   -0.01385    0.08735
 47 O     0.00000   -0.01823   -0.04891
 48 O     0.00000   -0.00245    1.34567
 49 Sn   -0.00000    0.01053   -2.19254
 50 Sn    0.00000   -0.00721    1.64051
 51 O    -2.41199    0.02303   -0.79034
 52 O     2.41199    0.02303   -0.79034
 53 O    -0.00000    0.00079   -0.15927
 54 O     0.00000   -0.00710    0.13575
 55 Sn   -0.00000    0.01471    0.98329
 56 Sn   -0.00000    0.08664    0.39694
 57 O    -0.98778   -0.01401   -0.03210
 58 O     0.98778   -0.01401   -0.03210
 59 O    -0.00000    0.02189   -0.54911
 60 O     0.00000   -0.02611    0.04544
 61 Sn   -0.00000    0.02604   -0.02655
 62 Sn   -0.00000    0.02157   -0.01074
 63 O     0.00801    0.00928   -0.00101
 64 O    -0.00801    0.00928   -0.00101
 65 O     0.00000   -0.00753   -0.00526
 66 O     0.00000   -0.01863   -0.03792
 67 Sn    0.00000   -0.01810    0.06179
 68 Sn   -0.00000    0.04415    0.05558
 69 O    -0.02373   -0.05792    0.04121
 70 O     0.02373   -0.05792    0.04121
 71 O     0.00000   -0.01074   -0.03486
 72 O    -0.00000    0.07787   -0.16426
 73 N    -0.00000    0.05291   -0.09128
 74 N    -0.00000    0.02110    0.12303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.551272   24.454465    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.467538   26.149746    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.026936   27.161622    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:25:13  -4.41   +inf  -453.176253    3      1      
iter:   2  18:28:09  -4.68  -3.62  -453.203845    4      1      
iter:   3  18:31:06  -5.01  -3.27  -453.182290    4      1      
iter:   4  18:34:03  -5.67  -4.18  -453.181691    3      1      
iter:   5  18:37:00  -5.72  -4.39  -453.181017    3      1      
iter:   6  18:39:57  -6.32  -4.55  -453.181199    2      1      
iter:   7  18:42:53  -6.67  -4.77  -453.181192    2      1      
iter:   8  18:45:51  -6.62  -4.93  -453.181303    2      1      
iter:   9  18:48:48  -7.05  -5.15  -453.181235    2      1      
iter:  10  18:51:45  -7.45  -5.21  -453.181273    2      1      

Converged after 10 iterations.

Dipole moment: (-61.816365, -26.232146, -0.925528) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.327084
Potential:     -766.158395
External:        +0.000000
XC:            -515.418747
Entropy (-ST):   -0.556163
Local:          +19.346867
--------------------------
Free energy:   -453.459355
Extrapolated:  -453.181273

Fermi level: -7.28780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40964    0.17150
  0   319     -7.39843    0.16699
  0   320     -7.27931    0.10640
  0   321     -7.14005    0.04129

  1   318     -7.42018    0.35103
  1   319     -7.40129    0.33633
  1   320     -7.27925    0.21273
  1   321     -6.80360    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34128
  1 Sn   -0.00000    0.00681   -2.22321
  2 Sn   -0.00000    0.01060    1.65441
  3 O    -2.38985   -0.00256   -0.77505
  4 O     2.38985   -0.00256   -0.77505
  5 O     0.00000   -0.00895   -0.17547
  6 O     0.00000   -0.00471    0.11799
  7 Sn   -0.00000    0.02831    0.97970
  8 Sn   -0.00000    0.02319    0.62225
  9 O    -0.90326    0.02993   -0.07981
 10 O     0.90326    0.02993   -0.07981
 11 O     0.00000   -0.01673   -0.44888
 12 O     0.00000   -0.00373   -0.00058
 13 Sn    0.00000   -0.00079   -0.00485
 14 Sn   -0.00000    0.00054   -0.01960
 15 O     0.00378   -0.00930   -0.00606
 16 O    -0.00378   -0.00930   -0.00606
 17 O     0.00000   -0.00911    0.04122
 18 O    -0.00000    0.01307   -0.01783
 19 Sn    0.00000   -0.01149    0.05361
 20 Sn   -0.00000    0.00912    0.28155
 21 O    -0.01568   -0.01615   -0.02377
 22 O     0.01568   -0.01615   -0.02377
 23 O    -0.00000    0.03801   -0.03612
 24 O    -0.00000    0.00041    1.30533
 25 Sn    0.00000   -0.01737   -2.18413
 26 Sn    0.00000   -0.00325    1.60306
 27 O    -2.41214   -0.02039   -0.79270
 28 O     2.41214   -0.02039   -0.79270
 29 O    -0.00000    0.00726   -0.21231
 30 O    -0.00000    0.01197    0.18405
 31 Sn    0.00000   -0.04190    0.99029
 32 Sn    0.00000   -0.12368    0.39401
 33 O    -0.95759   -0.03522   -0.08896
 34 O     0.95759   -0.03522   -0.08896
 35 O     0.00000   -0.04261   -0.65394
 36 O    -0.00000    0.00779    0.03589
 37 Sn    0.00000   -0.00479   -0.01565
 38 Sn    0.00000   -0.03207    0.00502
 39 O     0.01809    0.00132    0.01383
 40 O    -0.01809    0.00132    0.01383
 41 O     0.00000   -0.00868    0.02663
 42 O    -0.00000    0.01105   -0.04001
 43 Sn   -0.00000    0.01410    0.07152
 44 Sn   -0.00000    0.01454   -0.22590
 45 O    -0.04767   -0.01698    0.08937
 46 O     0.04767   -0.01698    0.08937
 47 O     0.00000   -0.01853   -0.04889
 48 O     0.00000   -0.00245    1.34559
 49 Sn   -0.00000    0.01052   -2.19276
 50 Sn    0.00000   -0.00722    1.64028
 51 O    -2.41193    0.02303   -0.79031
 52 O     2.41193    0.02303   -0.79031
 53 O    -0.00000    0.00079   -0.15909
 54 O     0.00000   -0.00710    0.13589
 55 Sn   -0.00000    0.01471    0.98311
 56 Sn   -0.00000    0.08664    0.39680
 57 O    -0.98777   -0.01401   -0.03208
 58 O     0.98777   -0.01401   -0.03208
 59 O    -0.00000    0.02189   -0.54903
 60 O     0.00000   -0.02610    0.04553
 61 Sn   -0.00000    0.02603   -0.02680
 62 Sn   -0.00000    0.02156   -0.01088
 63 O     0.00811    0.00930   -0.00105
 64 O    -0.00811    0.00930   -0.00105
 65 O     0.00000   -0.00742   -0.00503
 66 O     0.00000   -0.01845   -0.03813
 67 Sn    0.00000   -0.01821    0.06254
 68 Sn   -0.00000    0.04358    0.05616
 69 O    -0.02394   -0.05801    0.04127
 70 O     0.02394   -0.05801    0.04127
 71 O     0.00000   -0.01061   -0.03496
 72 O    -0.00000    0.09561   -0.20264
 73 N    -0.00000    0.05692   -0.09663
 74 N    -0.00000    0.02259    0.13392

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.549371   24.456486    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.466429   26.150981    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.024339   27.161949    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:17:29  -4.51   +inf  -453.176931    3      1      
iter:   2  19:20:26  -4.93  -3.78  -453.193734    4      1      
iter:   3  19:23:23  -5.28  -3.44  -453.180913    3      1      
iter:   4  19:26:20  -5.87  -4.41  -453.180523    3      1      
iter:   5  19:29:16  -5.96  -4.58  -453.180378    2      1      
iter:   6  19:32:13  -6.53  -4.71  -453.180503    2      1      
iter:   7  19:35:10  -6.73  -4.89  -453.180455    2      1      
iter:   8  19:38:07  -6.82  -5.07  -453.180541    2      1      
iter:   9  19:41:04  -7.29  -5.23  -453.180489    2      1      
iter:  10  19:44:02  -7.65  -5.28  -453.180536    2      1      

Converged after 10 iterations.

Dipole moment: (-61.816464, -26.232726, -0.925638) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.277065
Potential:     -766.116497
External:        +0.000000
XC:            -515.410507
Entropy (-ST):   -0.556021
Local:          +19.347413
--------------------------
Free energy:   -453.458547
Extrapolated:  -453.180536

Fermi level: -7.28784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.40984    0.17157
  0   319     -7.39836    0.16694
  0   320     -7.27930    0.10637
  0   321     -7.14008    0.04129

  1   318     -7.42038    0.35115
  1   319     -7.40120    0.33623
  1   320     -7.27924    0.21268
  1   321     -6.80362    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34146
  1 Sn   -0.00000    0.00681   -2.22310
  2 Sn   -0.00000    0.01060    1.65455
  3 O    -2.38995   -0.00256   -0.77507
  4 O     2.38995   -0.00256   -0.77507
  5 O     0.00000   -0.00895   -0.17555
  6 O     0.00000   -0.00471    0.11798
  7 Sn   -0.00000    0.02831    0.97968
  8 Sn   -0.00000    0.02319    0.62213
  9 O    -0.90329    0.02993   -0.07976
 10 O     0.90329    0.02993   -0.07976
 11 O     0.00000   -0.01673   -0.44880
 12 O     0.00000   -0.00373   -0.00032
 13 Sn    0.00000   -0.00073   -0.00524
 14 Sn   -0.00000    0.00054   -0.01976
 15 O     0.00381   -0.00928   -0.00590
 16 O    -0.00381   -0.00928   -0.00590
 17 O     0.00000   -0.00913    0.04161
 18 O    -0.00000    0.01313   -0.01758
 19 Sn    0.00000   -0.01174    0.05374
 20 Sn   -0.00000    0.00797    0.30385
 21 O    -0.01637   -0.01489   -0.02358
 22 O     0.01637   -0.01489   -0.02358
 23 O    -0.00000    0.03801   -0.03660
 24 O    -0.00000    0.00041    1.30551
 25 Sn    0.00000   -0.01737   -2.18403
 26 Sn    0.00000   -0.00325    1.60320
 27 O    -2.41225   -0.02039   -0.79272
 28 O     2.41225   -0.02039   -0.79272
 29 O    -0.00000    0.00726   -0.21239
 30 O    -0.00000    0.01197    0.18404
 31 Sn    0.00000   -0.04190    0.99026
 32 Sn    0.00000   -0.12367    0.39386
 33 O    -0.95762   -0.03522   -0.08891
 34 O     0.95762   -0.03522   -0.08891
 35 O     0.00000   -0.04262   -0.65387
 36 O    -0.00000    0.00779    0.03611
 37 Sn    0.00000   -0.00485   -0.01610
 38 Sn    0.00000   -0.03205    0.00498
 39 O     0.01812    0.00130    0.01398
 40 O    -0.01812    0.00130    0.01398
 41 O     0.00000   -0.00880    0.02720
 42 O    -0.00000    0.01082   -0.03965
 43 Sn   -0.00000    0.01436    0.07111
 44 Sn   -0.00000    0.01584   -0.22754
 45 O    -0.04931   -0.01909    0.09065
 46 O     0.04931   -0.01909    0.09065
 47 O     0.00000   -0.01876   -0.04981
 48 O     0.00000   -0.00245    1.34578
 49 Sn   -0.00000    0.01053   -2.19264
 50 Sn    0.00000   -0.00722    1.64043
 51 O    -2.41203    0.02303   -0.79033
 52 O     2.41203    0.02303   -0.79033
 53 O    -0.00000    0.00079   -0.15917
 54 O     0.00000   -0.00710    0.13587
 55 Sn   -0.00000    0.01471    0.98311
 56 Sn   -0.00000    0.08664    0.39664
 57 O    -0.98780   -0.01401   -0.03203
 58 O     0.98780   -0.01401   -0.03203
 59 O    -0.00000    0.02190   -0.54895
 60 O     0.00000   -0.02610    0.04573
 61 Sn   -0.00000    0.02602   -0.02710
 62 Sn   -0.00000    0.02153   -0.01100
 63 O     0.00814    0.00931   -0.00091
 64 O    -0.00814    0.00931   -0.00091
 65 O     0.00000   -0.00731   -0.00455
 66 O     0.00000   -0.01829   -0.03784
 67 Sn    0.00000   -0.01824    0.06242
 68 Sn   -0.00000    0.04288    0.05554
 69 O    -0.02410   -0.05803    0.04111
 70 O     0.02410   -0.05803    0.04111
 71 O     0.00000   -0.01042   -0.03573
 72 O    -0.00000    0.11164   -0.23815
 73 N    -0.00000    0.06893   -0.12615
 74 N    -0.00000    0.00599    0.16356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.548302   24.459239    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.465120   26.152459    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.021536   27.162510    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:12:57  -4.42   +inf  -453.174293    3      1      
iter:   2  20:15:54  -4.65  -3.59  -453.204165    4      1      
iter:   3  20:18:51  -4.96  -3.24  -453.180452    4      1      
iter:   4  20:21:48  -5.69  -4.23  -453.179992    3      1      
iter:   5  20:24:45  -5.72  -4.40  -453.179346    3      1      
iter:   6  20:27:41  -6.18  -4.54  -453.179440    2      1      
iter:   7  20:30:37  -6.68  -4.70  -453.179513    2      1      
iter:   8  20:33:34  -6.73  -4.90  -453.179605    2      1      
iter:   9  20:36:31  -7.17  -5.16  -453.179571    2      1      
iter:  10  20:39:27  -7.30  -5.24  -453.179697    2      1      
iter:  11  20:42:24  -7.71  -5.14  -453.179594    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816582, -26.233357, -0.925721) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.189761
Potential:     -766.043655
External:        +0.000000
XC:            -515.395861
Entropy (-ST):   -0.555905
Local:          +19.348114
--------------------------
Free energy:   -453.457547
Extrapolated:  -453.179594

Fermi level: -7.28788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.41010    0.17166
  0   319     -7.39833    0.16691
  0   320     -7.27928    0.10633
  0   321     -7.14024    0.04133

  1   318     -7.42059    0.35127
  1   319     -7.40115    0.33615
  1   320     -7.27921    0.21260
  1   321     -6.80377    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34137
  1 Sn   -0.00000    0.00681   -2.22336
  2 Sn   -0.00000    0.01060    1.65438
  3 O    -2.38985   -0.00256   -0.77500
  4 O     2.38985   -0.00256   -0.77500
  5 O     0.00000   -0.00896   -0.17534
  6 O     0.00000   -0.00471    0.11813
  7 Sn   -0.00000    0.02831    0.97949
  8 Sn   -0.00000    0.02319    0.62194
  9 O    -0.90326    0.02992   -0.07975
 10 O     0.90326    0.02992   -0.07975
 11 O     0.00000   -0.01673   -0.44875
 12 O     0.00000   -0.00373   -0.00040
 13 Sn    0.00000   -0.00070   -0.00535
 14 Sn   -0.00000    0.00054   -0.01973
 15 O     0.00392   -0.00928   -0.00595
 16 O    -0.00392   -0.00928   -0.00595
 17 O     0.00000   -0.00911    0.04161
 18 O    -0.00000    0.01319   -0.01767
 19 Sn    0.00000   -0.01121    0.05454
 20 Sn   -0.00000    0.00627    0.33814
 21 O    -0.01841   -0.01201   -0.02233
 22 O     0.01841   -0.01201   -0.02233
 23 O    -0.00000    0.03797   -0.03709
 24 O    -0.00000    0.00041    1.30541
 25 Sn    0.00000   -0.01737   -2.18428
 26 Sn    0.00000   -0.00325    1.60303
 27 O    -2.41214   -0.02039   -0.79264
 28 O     2.41214   -0.02039   -0.79264
 29 O    -0.00000    0.00726   -0.21218
 30 O    -0.00000    0.01196    0.18419
 31 Sn    0.00000   -0.04190    0.99008
 32 Sn    0.00000   -0.12368    0.39370
 33 O    -0.95759   -0.03521   -0.08890
 34 O     0.95759   -0.03521   -0.08890
 35 O     0.00000   -0.04262   -0.65383
 36 O    -0.00000    0.00779    0.03616
 37 Sn    0.00000   -0.00490   -0.01625
 38 Sn    0.00000   -0.03204    0.00497
 39 O     0.01824    0.00130    0.01395
 40 O    -0.01824    0.00130    0.01395
 41 O     0.00000   -0.00891    0.02750
 42 O    -0.00000    0.01061   -0.03984
 43 Sn   -0.00000    0.01384    0.07154
 44 Sn   -0.00000    0.01692   -0.22840
 45 O    -0.05152   -0.02211    0.09224
 46 O     0.05152   -0.02211    0.09224
 47 O     0.00000   -0.01897   -0.05011
 48 O     0.00000   -0.00246    1.34567
 49 Sn   -0.00000    0.01052   -2.19291
 50 Sn    0.00000   -0.00721    1.64026
 51 O    -2.41193    0.02303   -0.79025
 52 O     2.41193    0.02303   -0.79025
 53 O    -0.00000    0.00079   -0.15896
 54 O     0.00000   -0.00710    0.13603
 55 Sn   -0.00000    0.01471    0.98291
 56 Sn   -0.00000    0.08665    0.39649
 57 O    -0.98778   -0.01401   -0.03202
 58 O     0.98778   -0.01401   -0.03202
 59 O    -0.00000    0.02190   -0.54893
 60 O     0.00000   -0.02609    0.04576
 61 Sn   -0.00000    0.02603   -0.02733
 62 Sn   -0.00000    0.02153   -0.01100
 63 O     0.00828    0.00930   -0.00099
 64 O    -0.00828    0.00930   -0.00099
 65 O     0.00000   -0.00724   -0.00435
 66 O     0.00000   -0.01816   -0.03809
 67 Sn    0.00000   -0.01825    0.06287
 68 Sn   -0.00000    0.04245    0.05562
 69 O    -0.02427   -0.05805    0.04105
 70 O     0.02427   -0.05805    0.04105
 71 O     0.00000   -0.01021   -0.03597
 72 O    -0.00000    0.12125   -0.28691
 73 N    -0.00000    0.08484   -0.15139
 74 N     0.00000   -0.01275    0.19870

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.547363   24.462038    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.463812   26.154040    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.018532   27.163029    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:08:36  -4.38   +inf  -453.174145    3      1      
iter:   2  21:11:33  -4.75  -3.67  -453.197051    4      1      
iter:   3  21:14:29  -5.12  -3.33  -453.179395    4      1      
iter:   4  21:17:27  -5.74  -4.22  -453.178851    3      1      
iter:   5  21:20:24  -5.72  -4.39  -453.178262    3      1      
iter:   6  21:23:21  -6.30  -4.53  -453.178501    2      1      
iter:   7  21:26:17  -6.54  -4.78  -453.178449    2      1      
iter:   8  21:29:14  -6.64  -4.93  -453.178591    2      1      
iter:   9  21:32:11  -7.10  -5.11  -453.178515    2      1      
iter:  10  21:35:08  -7.40  -5.20  -453.178577    2      1      

Converged after 10 iterations.

Dipole moment: (-61.816697, -26.234315, -0.925808) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.114257
Potential:     -765.980567
External:        +0.000000
XC:            -515.383464
Entropy (-ST):   -0.555687
Local:          +19.349040
--------------------------
Free energy:   -453.456420
Extrapolated:  -453.178577

Fermi level: -7.28791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.41039    0.17176
  0   319     -7.39819    0.16684
  0   320     -7.27920    0.10628
  0   321     -7.14030    0.04134

  1   318     -7.42086    0.35145
  1   319     -7.40099    0.33600
  1   320     -7.27913    0.21248
  1   321     -6.80381    0.00348



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34166
  1 Sn   -0.00000    0.00681   -2.22330
  2 Sn   -0.00000    0.01060    1.65445
  3 O    -2.38990   -0.00256   -0.77499
  4 O     2.38990   -0.00256   -0.77499
  5 O     0.00000   -0.00895   -0.17541
  6 O     0.00000   -0.00471    0.11816
  7 Sn   -0.00000    0.02830    0.97944
  8 Sn   -0.00000    0.02319    0.62180
  9 O    -0.90330    0.02993   -0.07967
 10 O     0.90330    0.02993   -0.07967
 11 O     0.00000   -0.01673   -0.44859
 12 O     0.00000   -0.00373   -0.00007
 13 Sn    0.00000   -0.00066   -0.00587
 14 Sn   -0.00000    0.00053   -0.02008
 15 O     0.00396   -0.00925   -0.00579
 16 O    -0.00396   -0.00925   -0.00579
 17 O     0.00000   -0.00910    0.04210
 18 O    -0.00000    0.01326   -0.01747
 19 Sn    0.00000   -0.01144    0.05490
 20 Sn   -0.00000    0.00451    0.36661
 21 O    -0.02025   -0.00937   -0.02120
 22 O     0.02025   -0.00937   -0.02120
 23 O    -0.00000    0.03800   -0.03745
 24 O    -0.00000    0.00041    1.30570
 25 Sn    0.00000   -0.01737   -2.18422
 26 Sn    0.00000   -0.00325    1.60310
 27 O    -2.41220   -0.02039   -0.79264
 28 O     2.41220   -0.02039   -0.79264
 29 O    -0.00000    0.00726   -0.21225
 30 O    -0.00000    0.01197    0.18421
 31 Sn    0.00000   -0.04189    0.99003
 32 Sn    0.00000   -0.12367    0.39353
 33 O    -0.95763   -0.03522   -0.08881
 34 O     0.95763   -0.03522   -0.08881
 35 O     0.00000   -0.04263   -0.65366
 36 O    -0.00000    0.00778    0.03644
 37 Sn    0.00000   -0.00495   -0.01684
 38 Sn    0.00000   -0.03198    0.00475
 39 O     0.01829    0.00128    0.01413
 40 O    -0.01829    0.00128    0.01413
 41 O     0.00000   -0.00906    0.02814
 42 O    -0.00000    0.01032   -0.03954
 43 Sn   -0.00000    0.01404    0.07176
 44 Sn   -0.00000    0.01840   -0.22915
 45 O    -0.05374   -0.02505    0.09387
 46 O     0.05374   -0.02505    0.09387
 47 O     0.00000   -0.01927   -0.05082
 48 O     0.00000   -0.00245    1.34597
 49 Sn   -0.00000    0.01053   -2.19285
 50 Sn    0.00000   -0.00722    1.64033
 51 O    -2.41198    0.02303   -0.79025
 52 O     2.41198    0.02303   -0.79025
 53 O    -0.00000    0.00079   -0.15904
 54 O     0.00000   -0.00710    0.13605
 55 Sn   -0.00000    0.01472    0.98289
 56 Sn   -0.00000    0.08664    0.39632
 57 O    -0.98782   -0.01401   -0.03193
 58 O     0.98782   -0.01401   -0.03193
 59 O    -0.00000    0.02190   -0.54876
 60 O     0.00000   -0.02609    0.04602
 61 Sn   -0.00000    0.02605   -0.02770
 62 Sn   -0.00000    0.02148   -0.01120
 63 O     0.00832    0.00930   -0.00083
 64 O    -0.00832    0.00930   -0.00083
 65 O     0.00000   -0.00713   -0.00381
 66 O     0.00000   -0.01796   -0.03782
 67 Sn    0.00000   -0.01822    0.06320
 68 Sn   -0.00000    0.04148    0.05534
 69 O    -0.02451   -0.05811    0.04101
 70 O     0.02451   -0.05811    0.04101
 71 O     0.00000   -0.00995   -0.03662
 72 O    -0.00000    0.12535   -0.32938
 73 N    -0.00000    0.10059   -0.19226
 74 N     0.00000   -0.04636    0.22588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.546106   24.464760    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.462559   26.155324    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.015351   27.163222    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:00:56  -4.38   +inf  -453.171728    3      1      
iter:   2  22:03:52  -4.58  -3.56  -453.205122    4      1      
iter:   3  22:06:49  -4.87  -3.20  -453.178517    4      1      
iter:   4  22:09:46  -5.56  -4.14  -453.177847    3      1      
iter:   5  22:12:42  -5.65  -4.36  -453.177055    3      1      
iter:   6  22:15:39  -6.15  -4.48  -453.177191    2      1      
iter:   7  22:18:35  -6.61  -4.65  -453.177294    2      1      
iter:   8  22:21:32  -6.63  -4.88  -453.177396    2      1      
iter:   9  22:24:29  -7.19  -5.15  -453.177362    2      1      
iter:  10  22:27:26  -7.26  -5.23  -453.177459    2      1      
iter:  11  22:30:23  -7.69  -5.16  -453.177371    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816823, -26.235001, -0.925748) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4135543.965922)

Kinetic:       +809.023101
Potential:     -765.903750
External:        +0.000000
XC:            -515.368392
Entropy (-ST):   -0.555607
Local:          +19.349474
--------------------------
Free energy:   -453.455174
Extrapolated:  -453.177371

Fermi level: -7.28789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.41057    0.17184
  0   319     -7.39813    0.16682
  0   320     -7.27915    0.10626
  0   321     -7.14035    0.04136

  1   318     -7.42101    0.35157
  1   319     -7.40091    0.33594
  1   320     -7.27908    0.21244
  1   321     -6.80386    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34135
  1 Sn   -0.00000    0.00681   -2.22354
  2 Sn   -0.00000    0.01060    1.65418
  3 O    -2.38983   -0.00256   -0.77494
  4 O     2.38983   -0.00256   -0.77494
  5 O     0.00000   -0.00896   -0.17515
  6 O     0.00000   -0.00471    0.11831
  7 Sn   -0.00000    0.02830    0.97926
  8 Sn   -0.00000    0.02318    0.62162
  9 O    -0.90327    0.02992   -0.07967
 10 O     0.90327    0.02992   -0.07967
 11 O     0.00000   -0.01673   -0.44857
 12 O     0.00000   -0.00372   -0.00016
 13 Sn    0.00000   -0.00063   -0.00600
 14 Sn   -0.00000    0.00052   -0.02001
 15 O     0.00407   -0.00926   -0.00584
 16 O    -0.00407   -0.00926   -0.00584
 17 O     0.00000   -0.00908    0.04212
 18 O    -0.00000    0.01332   -0.01753
 19 Sn    0.00000   -0.01107    0.05550
 20 Sn   -0.00000    0.00325    0.39880
 21 O    -0.02159   -0.00715   -0.02050
 22 O     0.02159   -0.00715   -0.02050
 23 O    -0.00000    0.03814   -0.03768
 24 O    -0.00000    0.00041    1.30540
 25 Sn    0.00000   -0.01737   -2.18446
 26 Sn    0.00000   -0.00325    1.60283
 27 O    -2.41213   -0.02039   -0.79259
 28 O     2.41213   -0.02039   -0.79259
 29 O    -0.00000    0.00726   -0.21199
 30 O    -0.00000    0.01196    0.18437
 31 Sn    0.00000   -0.04189    0.98985
 32 Sn    0.00000   -0.12368    0.39337
 33 O    -0.95760   -0.03521   -0.08881
 34 O     0.95760   -0.03521   -0.08881
 35 O     0.00000   -0.04263   -0.65366
 36 O    -0.00000    0.00778    0.03648
 37 Sn    0.00000   -0.00502   -0.01697
 38 Sn    0.00000   -0.03199    0.00480
 39 O     0.01841    0.00129    0.01409
 40 O    -0.01841    0.00129    0.01409
 41 O     0.00000   -0.00918    0.02842
 42 O    -0.00000    0.01011   -0.03972
 43 Sn   -0.00000    0.01364    0.07240
 44 Sn   -0.00000    0.01951   -0.22964
 45 O    -0.05586   -0.02778    0.09554
 46 O     0.05586   -0.02778    0.09554
 47 O     0.00000   -0.01954   -0.05079
 48 O     0.00000   -0.00247    1.34566
 49 Sn   -0.00000    0.01052   -2.19309
 50 Sn    0.00000   -0.00721    1.64006
 51 O    -2.41191    0.02303   -0.79020
 52 O     2.41191    0.02303   -0.79020
 53 O    -0.00000    0.00079   -0.15877
 54 O     0.00000   -0.00710    0.13621
 55 Sn   -0.00000    0.01472    0.98268
 56 Sn   -0.00000    0.08665    0.39618
 57 O    -0.98780   -0.01402   -0.03193
 58 O     0.98780   -0.01402   -0.03193
 59 O    -0.00000    0.02190   -0.54876
 60 O     0.00000   -0.02609    0.04604
 61 Sn   -0.00000    0.02608   -0.02795
 62 Sn   -0.00000    0.02150   -0.01118
 63 O     0.00845    0.00929   -0.00093
 64 O    -0.00845    0.00929   -0.00093
 65 O     0.00000   -0.00705   -0.00360
 66 O     0.00000   -0.01780   -0.03803
 67 Sn    0.00000   -0.01824    0.06386
 68 Sn   -0.00000    0.04079    0.05530
 69 O    -0.02471   -0.05816    0.04105
 70 O     0.02471   -0.05816    0.04105
 71 O     0.00000   -0.00985   -0.03672
 72 O    -0.00000    0.12830   -0.37731
 73 N    -0.00000    0.11617   -0.21863
 74 N     0.00000   -0.06757    0.25048

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.546522   24.468377    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    4.461206   26.156948    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    4.011769   27.163587    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:29  -4.25   +inf  -453.170383    3      1      
iter:   2  22:59:26  -4.53  -3.54  -453.203610    4      1      
iter:   3  23:02:24  -4.90  -3.20  -453.177362    4      1      
iter:   4  23:05:20  -5.52  -4.05  -453.176548    3      1      
iter:   5  23:08:17  -5.55  -4.25  -453.175583    3      1      
