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

User:   hao@node494.cluster
Date:   Fri Dec  3 21:10:23 2021
Arch:   x86_64
Pid:    31329
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: 156.48 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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               NN                  
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O          SnO             
         Sn   O      O             
             Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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    1.780407   24.433813    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.026798   28.923962    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.097900   28.647015    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:14:34  +1.06   +inf  -527.091385    2      1      
iter:   2  21:17:48  -0.11  -0.88  -506.567312    4      1      
iter:   3  21:21:00  -0.11  -0.94  -481.254938    34     1      
iter:   4  21:24:11  +0.04  -1.04  -460.365863    36     1      
iter:   5  21:27:24  -0.92  -1.24  -456.322650    34     1      
iter:   6  21:30:35  -0.98  -1.29  -455.808085    3      1      
iter:   7  21:33:46  -1.33  -1.31  -453.531208    34     1      
iter:   8  21:36:58  -1.33  -1.38  -453.772514    3      1      
iter:   9  21:40:10  -2.40  -1.42  -453.027194    6      1      
iter:  10  21:43:21  -1.94  -1.45  -453.115878    4      1      
iter:  11  21:46:33  -1.51  -1.56  -453.966623    33     1      
iter:  12  21:49:43  -2.18  -1.89  -453.784054    5      1      
iter:  13  21:52:58  -2.11  -1.90  -453.406662    5      1      
iter:  14  21:56:09  -2.00  -2.03  -453.232206    4      1      
iter:  15  21:59:21  -2.68  -2.26  -453.261515    4      1      
iter:  16  22:02:32  -2.56  -2.29  -453.165333    5      1      
iter:  17  22:05:41  -2.75  -2.43  -453.155591    3      1      
iter:  18  22:08:54  -3.18  -2.50  -453.174676    4      1      
iter:  19  22:12:06  -3.04  -2.57  -453.147136    4      1      
iter:  20  22:15:18  -3.43  -2.85  -453.124940    4      1      
iter:  21  22:18:30  -3.91  -3.02  -453.126176    3      1      
iter:  22  22:21:41  -4.42  -3.04  -453.121345    3      1      
iter:  23  22:24:53  -4.57  -3.07  -453.125867    3      1      
iter:  24  22:28:05  -4.27  -3.15  -453.120801    3      1      
iter:  25  22:31:16  -4.62  -3.28  -453.125903    3      1      
iter:  26  22:34:27  -4.82  -3.42  -453.125179    3      1      
iter:  27  22:37:39  -5.38  -3.69  -453.124696    2      1      
iter:  28  22:40:50  -5.77  -3.74  -453.124814    2      1      
iter:  29  22:44:02  -5.53  -3.80  -453.124327    2      1      
iter:  30  22:47:13  -5.73  -4.11  -453.125078    2      1      
iter:  31  22:50:29  -6.24  -4.23  -453.124661    2      1      
iter:  32  22:53:41  -6.46  -4.27  -453.124868    2      1      
iter:  33  22:56:52  -6.35  -4.33  -453.124716    3      1      
iter:  34  23:00:03  -6.74  -4.63  -453.124688    2      1      
iter:  35  23:03:14  -7.42  -4.64  -453.124686    2      1      

Converged after 35 iterations.

Dipole moment: (-61.817602, -34.615064, -0.982188) |e|*Ang

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

Kinetic:       +809.868675
Potential:     -766.699967
External:        +0.000000
XC:            -515.350292
Entropy (-ST):   -0.555954
Local:          +19.334875
--------------------------
Free energy:   -453.402663
Extrapolated:  -453.124686

Fermi level: -7.33459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45848    0.17230
  0   319     -7.44687    0.16767
  0   320     -7.32630    0.10651
  0   321     -7.18687    0.04130

  1   318     -7.46882    0.35239
  1   319     -7.45013    0.33800
  1   320     -7.32631    0.21302
  1   321     -6.85025    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.34212
  1 Sn   -0.00000    0.00680   -2.22245
  2 Sn   -0.00000    0.01057    1.65097
  3 O    -2.38839   -0.00255   -0.77291
  4 O     2.38839   -0.00255   -0.77291
  5 O     0.00000   -0.00892   -0.17270
  6 O     0.00000   -0.00469    0.11959
  7 Sn   -0.00000    0.02827    0.97859
  8 Sn   -0.00000    0.02297    0.62078
  9 O    -0.90282    0.03000   -0.07860
 10 O     0.90282    0.03000   -0.07860
 11 O     0.00000   -0.01640   -0.44749
 12 O     0.00000   -0.00298    0.00105
 13 Sn    0.00000   -0.00221   -0.00585
 14 Sn    0.00000   -0.00210   -0.02151
 15 O     0.00521   -0.00811   -0.00577
 16 O    -0.00521   -0.00811   -0.00577
 17 O     0.00000   -0.00201    0.04436
 18 O    -0.00000    0.01605   -0.02128
 19 Sn    0.00000   -0.01546    0.04286
 20 Sn    0.00000   -0.06802    0.09426
 21 O    -0.08184    0.03328    0.05343
 22 O     0.08184    0.03328    0.05343
 23 O    -0.00000    0.02092   -0.04298
 24 O    -0.00000    0.00041    1.30616
 25 Sn    0.00000   -0.01737   -2.18339
 26 Sn    0.00000   -0.00325    1.59957
 27 O    -2.41068   -0.02034   -0.79053
 28 O     2.41068   -0.02034   -0.79053
 29 O    -0.00000    0.00725   -0.20961
 30 O    -0.00000    0.01195    0.18570
 31 Sn    0.00000   -0.04204    0.98891
 32 Sn    0.00000   -0.12349    0.39178
 33 O    -0.95725   -0.03507   -0.08763
 34 O     0.95725   -0.03507   -0.08763
 35 O     0.00000   -0.04278   -0.65227
 36 O    -0.00000    0.00759    0.03842
 37 Sn    0.00000   -0.00802   -0.02257
 38 Sn    0.00000   -0.03159   -0.00727
 39 O     0.01901    0.00297    0.01550
 40 O    -0.01901    0.00297    0.01550
 41 O     0.00000   -0.01131    0.03502
 42 O    -0.00000    0.00960   -0.04720
 43 Sn   -0.00000    0.01262    0.11018
 44 Sn    0.00000   -0.01145   -0.26020
 45 O     0.03896    0.07235   -0.00526
 46 O    -0.03896    0.07235   -0.00526
 47 O     0.00000   -0.00427   -0.06534
 48 O     0.00000   -0.00250    1.34643
 49 Sn   -0.00000    0.01054   -2.19203
 50 Sn    0.00000   -0.00719    1.63685
 51 O    -2.41047    0.02298   -0.78815
 52 O     2.41047    0.02298   -0.78815
 53 O    -0.00000    0.00077   -0.15642
 54 O     0.00000   -0.00711    0.13741
 55 Sn   -0.00000    0.01491    0.98182
 56 Sn   -0.00000    0.08677    0.39539
 57 O    -0.98742   -0.01421   -0.03077
 58 O     0.98742   -0.01421   -0.03077
 59 O    -0.00000    0.02158   -0.54774
 60 O     0.00000   -0.02665    0.04601
 61 Sn   -0.00000    0.03165   -0.03177
 62 Sn   -0.00000    0.02349   -0.00409
 63 O     0.00911    0.00606   -0.00001
 64 O    -0.00911    0.00606   -0.00001
 65 O     0.00000   -0.01274    0.00005
 66 O     0.00000   -0.02310   -0.03580
 67 Sn    0.00000   -0.00817    0.07143
 68 Sn   -0.00000    0.05461    0.02044
 69 O    -0.03003   -0.06152    0.05209
 70 O     0.03003   -0.06152    0.05209
 71 O     0.00000   -0.00504   -0.03801
 72 O     0.00000   -0.06396   -0.01925
 73 N    -0.00000    0.14615   -0.07289
 74 N     0.00000   -0.17873    0.06903

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               NN                  
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O          SnO             
         Sn   O      O             
             Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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    1.779145   24.433541    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.032771   28.921002    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.096974   28.648261    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:24:54  -3.57   +inf  -453.182114    5      1      
iter:   2  23:28:09  -3.69  -2.97  -453.204625    5      1      
iter:   3  23:31:20  -3.87  -2.64  -453.133728    4      1      
iter:   4  23:34:31  -4.69  -3.30  -453.127885    3      1      
iter:   5  23:37:43  -4.76  -3.50  -453.124534    3      1      
iter:   6  23:40:55  -4.80  -3.65  -453.124544    4      1      
iter:   7  23:44:06  -4.75  -3.91  -453.123114    4      1      
iter:   8  23:47:17  -4.76  -3.98  -453.122675    4      1      
iter:   9  23:50:29  -5.25  -4.01  -453.122110    4      1      
iter:  10  23:53:40  -6.03  -4.14  -453.121988    3      1      
iter:  11  23:56:50  -5.83  -4.19  -453.122712    3      1      
iter:  12  00:00:02  -5.87  -4.17  -453.122062    3      1      
iter:  13  00:03:13  -6.18  -4.47  -453.122072    3      1      
iter:  14  00:06:24  -6.33  -4.55  -453.122089    3      1      
iter:  15  00:09:35  -6.65  -4.60  -453.121954    3      1      
iter:  16  00:12:45  -6.89  -4.82  -453.121993    3      1      
iter:  17  00:15:56  -7.42  -4.85  -453.121986    3      1      

Converged after 17 iterations.

Dipole moment: (-61.817558, -35.146238, -0.986310) |e|*Ang

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

Kinetic:       +811.040528
Potential:     -767.589996
External:        +0.000000
XC:            -515.626852
Entropy (-ST):   -0.555752
Local:          +19.332211
--------------------------
Free energy:   -453.399862
Extrapolated:  -453.121986

Fermi level: -7.33798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46190    0.17231
  0   319     -7.45016    0.16762
  0   320     -7.32957    0.10644
  0   321     -7.19004    0.04122

  1   318     -7.47221    0.35238
  1   319     -7.45343    0.33792
  1   320     -7.32958    0.21289
  1   321     -6.85332    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34079
  1 Sn   -0.00000    0.00681   -2.22658
  2 Sn   -0.00000    0.01058    1.64837
  3 O    -2.39088   -0.00255   -0.77693
  4 O     2.39088   -0.00255   -0.77693
  5 O     0.00000   -0.00890   -0.17482
  6 O     0.00000   -0.00467    0.11901
  7 Sn   -0.00000    0.02827    0.97773
  8 Sn   -0.00000    0.02295    0.61966
  9 O    -0.90332    0.02998   -0.07946
 10 O     0.90332    0.02998   -0.07946
 11 O     0.00000   -0.01638   -0.44734
 12 O     0.00000   -0.00297    0.00149
 13 Sn    0.00000   -0.00231   -0.00538
 14 Sn    0.00000   -0.00211   -0.02150
 15 O     0.00501   -0.00818   -0.00552
 16 O    -0.00501   -0.00818   -0.00552
 17 O     0.00000   -0.00204    0.04494
 18 O    -0.00000    0.01603   -0.01979
 19 Sn    0.00000   -0.01660    0.04756
 20 Sn    0.00000   -0.06800    0.09981
 21 O    -0.08244    0.03156    0.05734
 22 O     0.08244    0.03156    0.05734
 23 O    -0.00000    0.02055   -0.04163
 24 O    -0.00000    0.00041    1.30484
 25 Sn    0.00000   -0.01738   -2.18753
 26 Sn    0.00000   -0.00325    1.59700
 27 O    -2.41318   -0.02037   -0.79456
 28 O     2.41318   -0.02037   -0.79456
 29 O    -0.00000    0.00725   -0.21164
 30 O    -0.00000    0.01195    0.18514
 31 Sn    0.00000   -0.04203    0.98805
 32 Sn    0.00000   -0.12359    0.39087
 33 O    -0.95774   -0.03508   -0.08849
 34 O     0.95774   -0.03508   -0.08849
 35 O     0.00000   -0.04279   -0.65220
 36 O    -0.00000    0.00746    0.03915
 37 Sn    0.00000   -0.00788   -0.02219
 38 Sn    0.00000   -0.03134   -0.00699
 39 O     0.01878    0.00301    0.01575
 40 O    -0.01878    0.00301    0.01575
 41 O     0.00000   -0.01119    0.03397
 42 O    -0.00000    0.00981   -0.04618
 43 Sn   -0.00000    0.01357    0.11455
 44 Sn    0.00000   -0.01162   -0.25743
 45 O     0.03784    0.07333   -0.00084
 46 O    -0.03784    0.07333   -0.00084
 47 O     0.00000   -0.00384   -0.06261
 48 O     0.00000   -0.00245    1.34509
 49 Sn   -0.00000    0.01054   -2.19616
 50 Sn    0.00000   -0.00720    1.63426
 51 O    -2.41296    0.02301   -0.79218
 52 O     2.41296    0.02301   -0.79218
 53 O    -0.00000    0.00076   -0.15844
 54 O     0.00000   -0.00713    0.13688
 55 Sn   -0.00000    0.01491    0.98090
 56 Sn   -0.00000    0.08685    0.39449
 57 O    -0.98790   -0.01419   -0.03165
 58 O     0.98790   -0.01419   -0.03165
 59 O    -0.00000    0.02158   -0.54765
 60 O     0.00000   -0.02652    0.04680
 61 Sn   -0.00000    0.03157   -0.03126
 62 Sn   -0.00000    0.02328   -0.00373
 63 O     0.00906    0.00611    0.00047
 64 O    -0.00906    0.00611    0.00047
 65 O     0.00000   -0.01287   -0.00101
 66 O     0.00000   -0.02334   -0.03475
 67 Sn    0.00000   -0.00790    0.07649
 68 Sn   -0.00000    0.05510    0.02345
 69 O    -0.03206   -0.06142    0.05733
 70 O     0.03206   -0.06142    0.05733
 71 O     0.00000   -0.00519   -0.03511
 72 O     0.00000   -0.06002   -0.01733
 73 N     0.00000   -0.95078    0.18381
 74 N    -0.00000    0.91599   -0.21503

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               NN                  
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O          SnO             
         Sn   O      O             
             Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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    1.777971   24.432671    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.031174   28.920238    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.102822   28.647823    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:22  -3.65   +inf  -453.133032    5      1      
iter:   2  00:26:34  -3.58  -2.91  -453.304433    4      1      
iter:   3  00:29:46  -4.06  -2.68  -453.159019    5      1      
iter:   4  00:32:57  -4.35  -3.09  -453.139755    4      1      
iter:   5  00:36:09  -4.42  -3.34  -453.130761    4      1      
iter:   6  00:39:20  -4.63  -3.66  -453.127118    4      1      
iter:   7  00:42:31  -4.90  -3.90  -453.125633    4      1      
iter:   8  00:45:42  -4.96  -3.97  -453.124508    4      1      
iter:   9  00:48:54  -5.01  -4.00  -453.125505    3      1      
iter:  10  00:52:05  -5.58  -4.16  -453.125131    3      1      
iter:  11  00:55:14  -5.83  -4.20  -453.125152    3      1      
iter:  12  00:58:26  -6.00  -4.46  -453.124976    3      1      
iter:  13  01:01:37  -6.40  -4.51  -453.125108    3      1      
iter:  14  01:04:42  -6.71  -4.60  -453.124878    3      1      
iter:  15  01:07:39  -6.81  -4.66  -453.124979    3      1      
iter:  16  01:10:37  -7.00  -4.77  -453.124850    3      1      
iter:  17  01:13:34  -7.57  -4.86  -453.124917    3      1      

Converged after 17 iterations.

Dipole moment: (-61.817284, -35.000138, -0.974590) |e|*Ang

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

Kinetic:       +809.928810
Potential:     -766.698069
External:        +0.000000
XC:            -515.405000
Entropy (-ST):   -0.555916
Local:          +19.327300
--------------------------
Free energy:   -453.402875
Extrapolated:  -453.124917

Fermi level: -7.32857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45229    0.17224
  0   319     -7.44084    0.16767
  0   320     -7.32016    0.10644
  0   321     -7.18082    0.04129

  1   318     -7.46265    0.35228
  1   319     -7.44413    0.33801
  1   320     -7.32017    0.21290
  1   321     -6.84421    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34407
  1 Sn   -0.00000    0.00682   -2.22224
  2 Sn   -0.00000    0.01059    1.65619
  3 O    -2.38982   -0.00256   -0.77233
  4 O     2.38982   -0.00256   -0.77233
  5 O     0.00000   -0.00889   -0.17384
  6 O     0.00000   -0.00467    0.11950
  7 Sn   -0.00000    0.02825    0.97899
  8 Sn   -0.00000    0.02295    0.61998
  9 O    -0.90327    0.02999   -0.07866
 10 O     0.90327    0.02999   -0.07866
 11 O     0.00000   -0.01637   -0.44739
 12 O     0.00000   -0.00298    0.00177
 13 Sn    0.00000   -0.00233   -0.00599
 14 Sn    0.00000   -0.00209   -0.02133
 15 O     0.00485   -0.00817   -0.00589
 16 O    -0.00485   -0.00817   -0.00589
 17 O     0.00000   -0.00203    0.04525
 18 O    -0.00000    0.01603   -0.02043
 19 Sn    0.00000   -0.01486    0.03913
 20 Sn    0.00000   -0.06890    0.07205
 21 O    -0.08085    0.03158    0.04940
 22 O     0.08085    0.03158    0.04940
 23 O    -0.00000    0.02118   -0.04553
 24 O    -0.00000    0.00041    1.30812
 25 Sn    0.00000   -0.01739   -2.18319
 26 Sn    0.00000   -0.00325    1.60480
 27 O    -2.41212   -0.02038   -0.78996
 28 O     2.41212   -0.02038   -0.78996
 29 O    -0.00000    0.00725   -0.21066
 30 O    -0.00000    0.01194    0.18563
 31 Sn    0.00000   -0.04200    0.98929
 32 Sn    0.00000   -0.12355    0.39117
 33 O    -0.95769   -0.03509   -0.08770
 34 O     0.95769   -0.03509   -0.08770
 35 O     0.00000   -0.04280   -0.65222
 36 O    -0.00000    0.00748    0.03947
 37 Sn    0.00000   -0.00788   -0.02272
 38 Sn    0.00000   -0.03138   -0.00702
 39 O     0.01863    0.00297    0.01537
 40 O    -0.01863    0.00297    0.01537
 41 O     0.00000   -0.01118    0.03390
 42 O    -0.00000    0.01010   -0.04730
 43 Sn   -0.00000    0.01239    0.10643
 44 Sn    0.00000   -0.01170   -0.26837
 45 O     0.03844    0.07287   -0.00726
 46 O    -0.03844    0.07287   -0.00726
 47 O     0.00000   -0.00415   -0.06549
 48 O     0.00000   -0.00242    1.34838
 49 Sn   -0.00000    0.01054   -2.19181
 50 Sn    0.00000   -0.00720    1.64207
 51 O    -2.41190    0.02302   -0.78757
 52 O     2.41190    0.02302   -0.78757
 53 O    -0.00000    0.00075   -0.15746
 54 O     0.00000   -0.00711    0.13737
 55 Sn   -0.00000    0.01490    0.98219
 56 Sn   -0.00000    0.08681    0.39480
 57 O    -0.98786   -0.01418   -0.03084
 58 O     0.98786   -0.01418   -0.03084
 59 O    -0.00000    0.02158   -0.54767
 60 O     0.00000   -0.02654    0.04713
 61 Sn   -0.00000    0.03156   -0.03220
 62 Sn   -0.00000    0.02330   -0.00391
 63 O     0.00891    0.00613    0.00005
 64 O    -0.00891    0.00613    0.00005
 65 O     0.00000   -0.01289   -0.00115
 66 O     0.00000   -0.02361   -0.03619
 67 Sn    0.00000   -0.00854    0.06782
 68 Sn   -0.00000    0.05547    0.01328
 69 O    -0.03085   -0.06169    0.05045
 70 O     0.03085   -0.06169    0.05045
 71 O     0.00000   -0.00546   -0.03771
 72 O     0.00000   -0.05681   -0.00198
 73 N    -0.00000    0.07343   -0.07504
 74 N     0.00000   -0.12869    0.06431

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               NN                  
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O          SnO             
         Sn   O      O             
             Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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    1.775598   24.432003    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.037188   28.915563    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.106701   28.649102    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:19:38  -3.64   +inf  -453.143727    4      1      
iter:   2  01:22:52  -4.13  -3.29  -453.127316    4      1      
iter:   3  01:26:05  -4.39  -2.95  -453.126176    4      1      
iter:   4  01:29:17  -5.06  -3.76  -453.124634    3      1      
iter:   5  01:32:29  -5.09  -3.82  -453.124418    3      1      
iter:   6  01:35:42  -5.18  -3.93  -453.124999    3      1      
iter:   7  01:38:53  -5.32  -4.27  -453.124544    3      1      
iter:   8  01:42:04  -5.49  -4.34  -453.124857    3      1      
iter:   9  01:45:17  -6.24  -4.38  -453.124408    2      1      
iter:  10  01:48:29  -6.41  -4.46  -453.124454    3      1      
iter:  11  01:51:40  -6.56  -4.51  -453.124543    3      1      
iter:  12  01:54:50  -6.58  -4.68  -453.124426    3      1      
iter:  13  01:58:00  -6.96  -4.70  -453.124586    3      1      
iter:  14  02:01:15  -7.36  -4.81  -453.124567    3      1      
iter:  15  02:04:26  -7.31  -4.87  -453.124608    3      1      
iter:  16  02:07:37  -7.52  -4.98  -453.124580    2      1      

Converged after 16 iterations.

Dipole moment: (-61.817425, -35.512297, -0.987467) |e|*Ang

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

Kinetic:       +810.552662
Potential:     -767.206088
External:        +0.000000
XC:            -515.524903
Entropy (-ST):   -0.555925
Local:          +19.331711
--------------------------
Free energy:   -453.402543
Extrapolated:  -453.124580

Fermi level: -7.33867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46226    0.17219
  0   319     -7.45093    0.16766
  0   320     -7.33025    0.10644
  0   321     -7.19075    0.04123

  1   318     -7.47262    0.35219
  1   319     -7.45423    0.33801
  1   320     -7.33025    0.21288
  1   321     -6.85408    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34274
  1 Sn   -0.00000    0.00681   -2.22444
  2 Sn   -0.00000    0.01059    1.65219
  3 O    -2.39029   -0.00256   -0.77528
  4 O     2.39029   -0.00256   -0.77528
  5 O     0.00000   -0.00890   -0.17508
  6 O     0.00000   -0.00467    0.11880
  7 Sn   -0.00000    0.02826    0.97847
  8 Sn   -0.00000    0.02296    0.62002
  9 O    -0.90339    0.02999   -0.07927
 10 O     0.90339    0.02999   -0.07927
 11 O     0.00000   -0.01638   -0.44754
 12 O     0.00000   -0.00297    0.00154
 13 Sn    0.00000   -0.00229   -0.00566
 14 Sn    0.00000   -0.00209   -0.02144
 15 O     0.00482   -0.00816   -0.00581
 16 O    -0.00482   -0.00816   -0.00581
 17 O     0.00000   -0.00208    0.04510
 18 O    -0.00000    0.01605   -0.01964
 19 Sn    0.00000   -0.01613    0.04333
 20 Sn    0.00000   -0.06906    0.07102
 21 O    -0.07989    0.02917    0.05224
 22 O     0.07989    0.02917    0.05224
 23 O    -0.00000    0.02107   -0.04421
 24 O    -0.00000    0.00041    1.30679
 25 Sn    0.00000   -0.01739   -2.18538
 26 Sn    0.00000   -0.00325    1.60082
 27 O    -2.41259   -0.02037   -0.79292
 28 O     2.41259   -0.02037   -0.79292
 29 O    -0.00000    0.00725   -0.21188
 30 O    -0.00000    0.01195    0.18494
 31 Sn    0.00000   -0.04202    0.98879
 32 Sn    0.00000   -0.12358    0.39120
 33 O    -0.95781   -0.03510   -0.08830
 34 O     0.95781   -0.03510   -0.08830
 35 O     0.00000   -0.04279   -0.65239
 36 O    -0.00000    0.00748    0.03915
 37 Sn    0.00000   -0.00789   -0.02244
 38 Sn    0.00000   -0.03135   -0.00694
 39 O     0.01860    0.00296    0.01545
 40 O    -0.01860    0.00296    0.01545
 41 O     0.00000   -0.01109    0.03383
 42 O    -0.00000    0.01003   -0.04617
 43 Sn   -0.00000    0.01327    0.11028
 44 Sn    0.00000   -0.01213   -0.26277
 45 O     0.03796    0.07383   -0.00288
 46 O    -0.03796    0.07383   -0.00288
 47 O     0.00000   -0.00399   -0.06465
 48 O     0.00000   -0.00244    1.34705
 49 Sn   -0.00000    0.01055   -2.19401
 50 Sn    0.00000   -0.00720    1.63809
 51 O    -2.41238    0.02301   -0.79053
 52 O     2.41238    0.02301   -0.79053
 53 O    -0.00000    0.00076   -0.15870
 54 O     0.00000   -0.00713    0.13667
 55 Sn   -0.00000    0.01491    0.98166
 56 Sn   -0.00000    0.08683    0.39482
 57 O    -0.98797   -0.01418   -0.03146
 58 O     0.98797   -0.01418   -0.03146
 59 O    -0.00000    0.02158   -0.54783
 60 O     0.00000   -0.02653    0.04680
 61 Sn   -0.00000    0.03154   -0.03162
 62 Sn   -0.00000    0.02327   -0.00390
 63 O     0.00888    0.00614    0.00019
 64 O    -0.00888    0.00614    0.00019
 65 O     0.00000   -0.01294   -0.00119
 66 O     0.00000   -0.02355   -0.03496
 67 Sn    0.00000   -0.00818    0.07215
 68 Sn   -0.00000    0.05619    0.01915
 69 O    -0.03147   -0.06158    0.05438
 70 O     0.03147   -0.06158    0.05438
 71 O     0.00000   -0.00558   -0.03735
 72 O     0.00000   -0.04985   -0.00029
 73 N     0.00000   -0.41478    0.01842
 74 N    -0.00000    0.35403   -0.05361

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               NN                  
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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    1.768142   24.429826    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.051270   28.901392    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.126613   28.651538    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:32  -2.70   +inf  -453.126586    4      1      
iter:   2  02:27:46  -3.53  -3.68  -453.128214    3      1      
iter:   3  02:30:58  -4.02  -3.71  -453.124377    3      1      
iter:   4  02:34:09  -4.35  -3.81  -453.128120    3      1      
iter:   5  02:37:21  -4.08  -3.87  -453.125605    3      1      
iter:   6  02:40:32  -4.95  -4.34  -453.125661    2      1      
iter:   7  02:43:44  -5.25  -4.38  -453.125571    3      1      
iter:   8  02:46:55  -5.35  -4.48  -453.125120    3      1      
iter:   9  02:50:07  -5.82  -4.50  -453.126231    3      1      
iter:  10  02:53:19  -6.06  -4.39  -453.125366    3      1      
iter:  11  02:56:32  -6.71  -4.71  -453.125380    2      1      
iter:  12  02:59:42  -6.93  -4.77  -453.125401    2      1      
iter:  13  03:02:56  -7.15  -4.95  -453.125428    2      1      
iter:  14  03:06:07  -7.22  -5.05  -453.125477    2      1      
iter:  15  03:09:18  -7.65  -5.19  -453.125341    2      1      

Converged after 15 iterations.

Dipole moment: (-61.817182, -36.612325, -0.982011) |e|*Ang

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

Kinetic:       +810.384143
Potential:     -767.071839
External:        +0.000000
XC:            -515.488562
Entropy (-ST):   -0.556478
Local:          +19.329155
--------------------------
Free energy:   -453.403580
Extrapolated:  -453.125341

Fermi level: -7.33513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45838    0.17206
  0   319     -7.44770    0.16779
  0   320     -7.32685    0.10651
  0   321     -7.18670    0.04106

  1   318     -7.46879    0.35196
  1   319     -7.45105    0.33831
  1   320     -7.32684    0.21302
  1   321     -6.85005    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34241
  1 Sn   -0.00000    0.00681   -2.22376
  2 Sn   -0.00000    0.01059    1.65342
  3 O    -2.39014   -0.00255   -0.77440
  4 O     2.39014   -0.00255   -0.77440
  5 O     0.00000   -0.00890   -0.17444
  6 O     0.00000   -0.00467    0.11914
  7 Sn   -0.00000    0.02827    0.97835
  8 Sn   -0.00000    0.02297    0.62000
  9 O    -0.90326    0.02999   -0.07921
 10 O     0.90326    0.02999   -0.07921
 11 O     0.00000   -0.01639   -0.44754
 12 O     0.00000   -0.00301    0.00133
 13 Sn    0.00000   -0.00240   -0.00505
 14 Sn    0.00000   -0.00198   -0.02112
 15 O     0.00471   -0.00819   -0.00607
 16 O    -0.00471   -0.00819   -0.00607
 17 O     0.00000   -0.00234    0.04452
 18 O    -0.00000    0.01601   -0.02045
 19 Sn    0.00000   -0.01529    0.04200
 20 Sn    0.00000   -0.06977    0.03092
 21 O    -0.07635    0.02538    0.04657
 22 O     0.07635    0.02538    0.04657
 23 O    -0.00000    0.02128   -0.04460
 24 O    -0.00000    0.00041    1.30646
 25 Sn    0.00000   -0.01739   -2.18469
 26 Sn    0.00000   -0.00325    1.60202
 27 O    -2.41244   -0.02038   -0.79204
 28 O     2.41244   -0.02038   -0.79204
 29 O    -0.00000    0.00725   -0.21125
 30 O    -0.00000    0.01195    0.18526
 31 Sn    0.00000   -0.04203    0.98872
 32 Sn    0.00000   -0.12358    0.39123
 33 O    -0.95769   -0.03510   -0.08824
 34 O     0.95769   -0.03510   -0.08824
 35 O     0.00000   -0.04279   -0.65238
 36 O    -0.00000    0.00748    0.03896
 37 Sn    0.00000   -0.00766   -0.02176
 38 Sn    0.00000   -0.03140   -0.00650
 39 O     0.01853    0.00289    0.01514
 40 O    -0.01853    0.00289    0.01514
 41 O     0.00000   -0.01079    0.03283
 42 O    -0.00000    0.01053   -0.04708
 43 Sn   -0.00000    0.01268    0.10724
 44 Sn    0.00000   -0.01311   -0.26541
 45 O     0.03750    0.07377   -0.00354
 46 O    -0.03750    0.07377   -0.00354
 47 O     0.00000   -0.00397   -0.06418
 48 O     0.00000   -0.00245    1.34672
 49 Sn   -0.00000    0.01054   -2.19331
 50 Sn    0.00000   -0.00720    1.63931
 51 O    -2.41223    0.02302   -0.78965
 52 O     2.41223    0.02302   -0.78965
 53 O    -0.00000    0.00076   -0.15806
 54 O     0.00000   -0.00712    0.13701
 55 Sn   -0.00000    0.01491    0.98159
 56 Sn   -0.00000    0.08682    0.39483
 57 O    -0.98785   -0.01417   -0.03138
 58 O     0.98785   -0.01417   -0.03138
 59 O    -0.00000    0.02159   -0.54781
 60 O     0.00000   -0.02650    0.04665
 61 Sn   -0.00000    0.03138   -0.03133
 62 Sn   -0.00000    0.02322   -0.00398
 63 O     0.00880    0.00626   -0.00009
 64 O    -0.00880    0.00626   -0.00009
 65 O     0.00000   -0.01301   -0.00218
 66 O     0.00000   -0.02393   -0.03621
 67 Sn    0.00000   -0.00860    0.06986
 68 Sn   -0.00000    0.05861    0.01979
 69 O    -0.03078   -0.06153    0.05244
 70 O     0.03078   -0.06153    0.05244
 71 O     0.00000   -0.00594   -0.03683
 72 O     0.00000   -0.05048    0.03722
 73 N     0.00000   -0.10032    0.03513
 74 N    -0.00000    0.08840   -0.05556

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                N                  
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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    1.759603   24.427535    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.067127   28.886606    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.148281   28.653719    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:20:15  -2.64   +inf  -453.140351    4      1      
iter:   2  03:23:29  -3.43  -3.33  -453.122160    4      1      
iter:   3  03:26:42  -3.90  -3.03  -453.129146    4      1      
iter:   4  03:29:53  -4.29  -3.72  -453.125878    3      1      
iter:   5  03:33:03  -4.02  -3.87  -453.125291    3      1      
iter:   6  03:36:16  -4.84  -3.95  -453.125725    3      1      
iter:   7  03:39:26  -5.38  -4.20  -453.125712    3      1      
iter:   8  03:42:36  -5.30  -4.44  -453.125999    3      1      
iter:   9  03:45:49  -5.76  -4.40  -453.125527    3      1      
iter:  10  03:49:00  -5.93  -4.54  -453.125734    3      1      
iter:  11  03:52:10  -6.36  -4.64  -453.125586    2      1      
iter:  12  03:55:22  -6.68  -4.78  -453.125726    2      1      
iter:  13  03:58:33  -7.25  -4.95  -453.125617    2      1      
iter:  14  04:01:45  -7.38  -4.98  -453.125702    2      1      
iter:  15  04:04:57  -7.17  -5.13  -453.125713    2      1      
iter:  16  04:08:05  -7.84  -5.30  -453.125692    2      1      

Converged after 16 iterations.

Dipole moment: (-61.817010, -37.690015, -0.983575) |e|*Ang

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

Kinetic:       +810.209241
Potential:     -766.939495
External:        +0.000000
XC:            -515.447457
Entropy (-ST):   -0.556548
Local:          +19.330293
--------------------------
Free energy:   -453.403966
Extrapolated:  -453.125692

Fermi level: -7.33600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45881    0.17189
  0   319     -7.44848    0.16775
  0   320     -7.32759    0.10644
  0   321     -7.18774    0.04112

  1   318     -7.46929    0.35170
  1   319     -7.45189    0.33828
  1   320     -7.32758    0.21287
  1   321     -6.85110    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34304
  1 Sn   -0.00000    0.00681   -2.22325
  2 Sn   -0.00000    0.01059    1.65391
  3 O    -2.39025   -0.00256   -0.77450
  4 O     2.39025   -0.00256   -0.77450
  5 O     0.00000   -0.00890   -0.17495
  6 O     0.00000   -0.00467    0.11866
  7 Sn   -0.00000    0.02827    0.97877
  8 Sn   -0.00000    0.02297    0.62042
  9 O    -0.90329    0.02998   -0.07940
 10 O     0.90329    0.02998   -0.07940
 11 O     0.00000   -0.01639   -0.44793
 12 O     0.00000   -0.00302    0.00092
 13 Sn    0.00000   -0.00236   -0.00422
 14 Sn    0.00000   -0.00192   -0.02054
 15 O     0.00458   -0.00826   -0.00615
 16 O    -0.00458   -0.00826   -0.00615
 17 O     0.00000   -0.00246    0.04407
 18 O    -0.00000    0.01611   -0.01981
 19 Sn    0.00000   -0.01514    0.04157
 20 Sn    0.00000   -0.07097   -0.00479
 21 O    -0.07194    0.02039    0.04313
 22 O     0.07194    0.02039    0.04313
 23 O    -0.00000    0.02168   -0.04441
 24 O    -0.00000    0.00041    1.30709
 25 Sn    0.00000   -0.01739   -2.18419
 26 Sn    0.00000   -0.00325    1.60252
 27 O    -2.41255   -0.02037   -0.79214
 28 O     2.41255   -0.02037   -0.79214
 29 O    -0.00000    0.00725   -0.21176
 30 O    -0.00000    0.01195    0.18479
 31 Sn    0.00000   -0.04203    0.98913
 32 Sn    0.00000   -0.12358    0.39165
 33 O    -0.95771   -0.03509   -0.08842
 34 O     0.95771   -0.03509   -0.08842
 35 O     0.00000   -0.04277   -0.65274
 36 O    -0.00000    0.00750    0.03856
 37 Sn    0.00000   -0.00761   -0.02087
 38 Sn    0.00000   -0.03145   -0.00568
 39 O     0.01842    0.00292    0.01506
 40 O    -0.01842    0.00292    0.01506
 41 O     0.00000   -0.01045    0.03252
 42 O    -0.00000    0.01092   -0.04626
 43 Sn   -0.00000    0.01284    0.10501
 44 Sn    0.00000   -0.01388   -0.26776
 45 O     0.03685    0.07432   -0.00093
 46 O    -0.03685    0.07432   -0.00093
 47 O     0.00000   -0.00388   -0.06437
 48 O     0.00000   -0.00245    1.34735
 49 Sn   -0.00000    0.01054   -2.19281
 50 Sn    0.00000   -0.00720    1.63980
 51 O    -2.41233    0.02302   -0.78975
 52 O     2.41233    0.02302   -0.78975
 53 O    -0.00000    0.00076   -0.15857
 54 O     0.00000   -0.00712    0.13654
 55 Sn   -0.00000    0.01491    0.98199
 56 Sn   -0.00000    0.08682    0.39524
 57 O    -0.98788   -0.01417   -0.03157
 58 O     0.98788   -0.01417   -0.03157
 59 O    -0.00000    0.02158   -0.54818
 60 O     0.00000   -0.02651    0.04625
 61 Sn   -0.00000    0.03126   -0.03051
 62 Sn   -0.00000    0.02321   -0.00374
 63 O     0.00868    0.00631   -0.00010
 64 O    -0.00868    0.00631   -0.00010
 65 O     0.00000   -0.01325   -0.00274
 66 O     0.00000   -0.02438   -0.03581
 67 Sn    0.00000   -0.00899    0.06845
 68 Sn   -0.00000    0.06109    0.02091
 69 O    -0.03031   -0.06173    0.05245
 70 O     0.03031   -0.06173    0.05245
 71 O     0.00000   -0.00657   -0.03715
 72 O     0.00000   -0.06529    0.07958
 73 N    -0.00000    0.21941   -0.00204
 74 N     0.00000   -0.11604    0.05346

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                N                  
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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    1.756050   24.427448    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.072274   28.882649    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.157527   28.654422    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:19:21  -3.47   +inf  -453.120114    4      1      
iter:   2  04:22:33  -4.04  -3.31  -453.172919    4      1      
iter:   3  04:25:45  -4.50  -3.04  -453.131406    4      1      
iter:   4  04:28:57  -4.89  -3.55  -453.127751    3      1      
iter:   5  04:32:09  -4.74  -3.84  -453.123850    4      1      
iter:   6  04:35:20  -5.42  -3.83  -453.125442    3      1      
iter:   7  04:38:32  -5.51  -4.26  -453.124621    3      1      
iter:   8  04:41:44  -5.58  -4.26  -453.125252    3      1      
iter:   9  04:44:54  -5.98  -4.54  -453.125297    3      1      
iter:  10  04:48:05  -6.17  -4.54  -453.125167    3      1      
iter:  11  04:51:15  -6.15  -4.64  -453.125014    3      1      
iter:  12  04:54:27  -6.74  -4.67  -453.125126    3      1      
iter:  13  04:57:37  -7.22  -4.78  -453.125091    2      1      
iter:  14  05:00:48  -7.12  -4.87  -453.125091    2      1      
iter:  15  05:04:00  -7.52  -5.14  -453.125061    3      1      

Converged after 15 iterations.

Dipole moment: (-61.816945, -38.000802, -0.980314) |e|*Ang

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

Kinetic:       +809.710862
Potential:     -766.535404
External:        +0.000000
XC:            -515.350998
Entropy (-ST):   -0.556691
Local:          +19.328824
--------------------------
Free energy:   -453.403407
Extrapolated:  -453.125061

Fermi level: -7.33355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45627    0.17185
  0   319     -7.44611    0.16778
  0   320     -7.32508    0.10641
  0   321     -7.18539    0.04115

  1   318     -7.46674    0.35163
  1   319     -7.44953    0.33836
  1   320     -7.32506    0.21280
  1   321     -6.84880    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34261
  1 Sn   -0.00000    0.00681   -2.22331
  2 Sn   -0.00000    0.01059    1.65420
  3 O    -2.38977   -0.00256   -0.77353
  4 O     2.38977   -0.00256   -0.77353
  5 O     0.00000   -0.00890   -0.17432
  6 O     0.00000   -0.00467    0.11899
  7 Sn   -0.00000    0.02827    0.97912
  8 Sn   -0.00000    0.02296    0.62074
  9 O    -0.90325    0.02999   -0.07915
 10 O     0.90325    0.02999   -0.07915
 11 O     0.00000   -0.01640   -0.44788
 12 O     0.00000   -0.00303    0.00097
 13 Sn    0.00000   -0.00231   -0.00436
 14 Sn    0.00000   -0.00193   -0.02072
 15 O     0.00452   -0.00828   -0.00617
 16 O    -0.00452   -0.00828   -0.00617
 17 O     0.00000   -0.00244    0.04375
 18 O    -0.00000    0.01610   -0.02052
 19 Sn    0.00000   -0.01554    0.04182
 20 Sn    0.00000   -0.06929   -0.01003
 21 O    -0.06927    0.01805    0.04012
 22 O     0.06927    0.01805    0.04012
 23 O    -0.00000    0.02236   -0.04235
 24 O    -0.00000    0.00041    1.30666
 25 Sn    0.00000   -0.01739   -2.18425
 26 Sn    0.00000   -0.00325    1.60281
 27 O    -2.41207   -0.02038   -0.79118
 28 O     2.41207   -0.02038   -0.79118
 29 O    -0.00000    0.00725   -0.21112
 30 O    -0.00000    0.01195    0.18512
 31 Sn    0.00000   -0.04202    0.98946
 32 Sn    0.00000   -0.12358    0.39196
 33 O    -0.95767   -0.03510   -0.08819
 34 O     0.95767   -0.03510   -0.08819
 35 O     0.00000   -0.04277   -0.65272
 36 O    -0.00000    0.00750    0.03858
 37 Sn    0.00000   -0.00766   -0.02092
 38 Sn    0.00000   -0.03147   -0.00566
 39 O     0.01837    0.00289    0.01499
 40 O    -0.01837    0.00289    0.01499
 41 O     0.00000   -0.01038    0.03225
 42 O    -0.00000    0.01098   -0.04697
 43 Sn   -0.00000    0.01325    0.10536
 44 Sn    0.00000   -0.01401   -0.26671
 45 O     0.03575    0.07426   -0.00022
 46 O    -0.03575    0.07426   -0.00022
 47 O     0.00000   -0.00424   -0.06252
 48 O     0.00000   -0.00245    1.34692
 49 Sn   -0.00000    0.01055   -2.19287
 50 Sn    0.00000   -0.00720    1.64009
 51 O    -2.41185    0.02302   -0.78878
 52 O     2.41185    0.02302   -0.78878
 53 O    -0.00000    0.00076   -0.15793
 54 O     0.00000   -0.00712    0.13687
 55 Sn   -0.00000    0.01489    0.98232
 56 Sn   -0.00000    0.08682    0.39554
 57 O    -0.98783   -0.01417   -0.03134
 58 O     0.98783   -0.01417   -0.03134
 59 O    -0.00000    0.02159   -0.54814
 60 O     0.00000   -0.02650    0.04629
 61 Sn   -0.00000    0.03124   -0.03065
 62 Sn   -0.00000    0.02324   -0.00405
 63 O     0.00863    0.00636   -0.00017
 64 O    -0.00863    0.00636   -0.00017
 65 O     0.00000   -0.01325   -0.00308
 66 O     0.00000   -0.02434   -0.03650
 67 Sn    0.00000   -0.00917    0.06907
 68 Sn   -0.00000    0.06089    0.02217
 69 O    -0.03024   -0.06194    0.05217
 70 O     0.03024   -0.06194    0.05217
 71 O     0.00000   -0.00683   -0.03546
 72 O     0.00000   -0.07235    0.08225
 73 N    -0.00000    0.59969   -0.10163
 74 N     0.00000   -0.57454    0.15667

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                N                  
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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    1.756790   24.429054    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.071490   28.885431    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.153171   28.654767    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:30:51  -4.02   +inf  -453.135267    4      1      
iter:   2  05:34:05  -4.54  -3.51  -453.120346    4      1      
iter:   3  05:37:16  -4.90  -3.22  -453.126582    4      1      
iter:   4  05:40:26  -5.24  -3.93  -453.126445    3      1      
iter:   5  05:43:37  -5.33  -4.07  -453.126317    3      1      
iter:   6  05:46:49  -5.38  -4.25  -453.127049    3      1      
iter:   7  05:50:00  -5.61  -4.28  -453.126247    3      1      
iter:   8  05:53:11  -6.08  -4.53  -453.126329    3      1      
iter:   9  05:56:22  -6.73  -4.54  -453.126183    3      1      
iter:  10  05:59:33  -6.72  -4.60  -453.126298    3      1      
iter:  11  06:02:43  -6.72  -4.78  -453.126284    3      1      
iter:  12  06:05:55  -6.98  -4.82  -453.126361    3      1      
iter:  13  06:09:06  -6.98  -4.89  -453.126228    3      1      
iter:  14  06:12:17  -7.41  -5.03  -453.126418    3      1      

Converged after 14 iterations.

Dipole moment: (-61.817122, -37.956580, -0.988432) |e|*Ang

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

Kinetic:       +810.133662
Potential:     -766.880307
External:        +0.000000
XC:            -515.433681
Entropy (-ST):   -0.556329
Local:          +19.332073
--------------------------
Free energy:   -453.404583
Extrapolated:  -453.126418

Fermi level: -7.33943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46226    0.17189
  0   319     -7.45173    0.16768
  0   320     -7.33081    0.10633
  0   321     -7.19147    0.04122

  1   318     -7.47272    0.35170
  1   319     -7.45514    0.33814
  1   320     -7.33080    0.21264
  1   321     -6.85483    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34289
  1 Sn   -0.00000    0.00681   -2.22422
  2 Sn   -0.00000    0.01059    1.65222
  3 O    -2.39042   -0.00256   -0.77524
  4 O     2.39042   -0.00256   -0.77524
  5 O     0.00000   -0.00890   -0.17507
  6 O     0.00000   -0.00467    0.11871
  7 Sn   -0.00000    0.02827    0.97881
  8 Sn   -0.00000    0.02296    0.62058
  9 O    -0.90334    0.02999   -0.07938
 10 O     0.90334    0.02999   -0.07938
 11 O     0.00000   -0.01640   -0.44792
 12 O     0.00000   -0.00303    0.00086
 13 Sn    0.00000   -0.00221   -0.00432
 14 Sn    0.00000   -0.00192   -0.02066
 15 O     0.00461   -0.00829   -0.00610
 16 O    -0.00461   -0.00829   -0.00610
 17 O     0.00000   -0.00241    0.04358
 18 O    -0.00000    0.01609   -0.01987
 19 Sn    0.00000   -0.01620    0.04316
 20 Sn    0.00000   -0.06771    0.01859
 21 O    -0.07088    0.01939    0.04388
 22 O     0.07088    0.01939    0.04388
 23 O    -0.00000    0.02225   -0.04297
 24 O    -0.00000    0.00041    1.30693
 25 Sn    0.00000   -0.01739   -2.18515
 26 Sn    0.00000   -0.00325    1.60084
 27 O    -2.41272   -0.02037   -0.79288
 28 O     2.41272   -0.02037   -0.79288
 29 O    -0.00000    0.00725   -0.21188
 30 O    -0.00000    0.01195    0.18485
 31 Sn    0.00000   -0.04202    0.98913
 32 Sn    0.00000   -0.12359    0.39179
 33 O    -0.95776   -0.03509   -0.08842
 34 O     0.95776   -0.03509   -0.08842
 35 O     0.00000   -0.04277   -0.65278
 36 O    -0.00000    0.00751    0.03843
 37 Sn    0.00000   -0.00776   -0.02080
 38 Sn    0.00000   -0.03145   -0.00546
 39 O     0.01845    0.00290    0.01507
 40 O    -0.01845    0.00290    0.01507
 41 O     0.00000   -0.01044    0.03252
 42 O    -0.00000    0.01076   -0.04605
 43 Sn   -0.00000    0.01387    0.10705
 44 Sn    0.00000   -0.01360   -0.26544
 45 O     0.03442    0.07322    0.00320
 46 O    -0.03442    0.07322    0.00320
 47 O     0.00000   -0.00424   -0.06370
 48 O     0.00000   -0.00243    1.34719
 49 Sn   -0.00000    0.01054   -2.19378
 50 Sn    0.00000   -0.00720    1.63810
 51 O    -2.41250    0.02301   -0.79049
 52 O     2.41250    0.02301   -0.79049
 53 O    -0.00000    0.00076   -0.15869
 54 O     0.00000   -0.00712    0.13659
 55 Sn   -0.00000    0.01489    0.98198
 56 Sn   -0.00000    0.08683    0.39537
 57 O    -0.98792   -0.01417   -0.03158
 58 O     0.98792   -0.01417   -0.03158
 59 O    -0.00000    0.02159   -0.54819
 60 O     0.00000   -0.02650    0.04616
 61 Sn   -0.00000    0.03124   -0.03033
 62 Sn   -0.00000    0.02322   -0.00383
 63 O     0.00871    0.00635   -0.00008
 64 O    -0.00871    0.00635   -0.00008
 65 O     0.00000   -0.01320   -0.00276
 66 O     0.00000   -0.02413   -0.03552
 67 Sn    0.00000   -0.00907    0.07065
 68 Sn   -0.00000    0.06022    0.02292
 69 O    -0.03084   -0.06193    0.05429
 70 O     0.03084   -0.06193    0.05429
 71 O     0.00000   -0.00673   -0.03697
 72 O     0.00000   -0.06805    0.06299
 73 N    -0.00000    0.19361   -0.01042
 74 N     0.00000   -0.13636    0.06476

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                N                  
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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    1.754360   24.429968    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.079561   28.882012    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.155689   28.656112    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:32:23  -3.52   +inf  -453.148151    5      1      
iter:   2  06:35:36  -4.06  -3.21  -453.131586    4      1      
iter:   3  06:38:48  -4.44  -2.93  -453.128245    4      1      
iter:   4  06:41:59  -4.72  -3.58  -453.125671    3      1      
iter:   5  06:45:10  -4.98  -3.58  -453.125894    3      1      
iter:   6  06:48:22  -5.03  -3.77  -453.126209    4      1      
iter:   7  06:51:33  -4.85  -4.08  -453.125157    4      1      
iter:   8  06:54:44  -4.85  -4.19  -453.124961    4      1      
iter:   9  06:57:55  -5.79  -4.21  -453.124647    3      1      
iter:  10  07:01:04  -6.14  -4.26  -453.124866    3      1      
iter:  11  07:04:16  -6.16  -4.32  -453.124919    3      1      
iter:  12  07:07:26  -6.45  -4.50  -453.124582    3      1      
iter:  13  07:10:29  -6.67  -4.49  -453.124787    3      1      
iter:  14  07:13:27  -6.75  -4.61  -453.124822    3      1      
iter:  15  07:16:24  -6.59  -4.68  -453.124801    3      1      
iter:  16  07:19:21  -7.01  -4.87  -453.124690    2      1      
iter:  17  07:22:18  -7.59  -5.02  -453.124712    3      1      

Converged after 17 iterations.

Dipole moment: (-61.817176, -38.419244, -0.987634) |e|*Ang

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

Kinetic:       +811.136993
Potential:     -767.677425
External:        +0.000000
XC:            -515.638726
Entropy (-ST):   -0.556517
Local:          +19.332704
--------------------------
Free energy:   -453.402971
Extrapolated:  -453.124712

Fermi level: -7.33925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46221    0.17194
  0   319     -7.45167    0.16773
  0   320     -7.33064    0.10633
  0   321     -7.19101    0.04113

  1   318     -7.47264    0.35177
  1   319     -7.45509    0.33824
  1   320     -7.33062    0.21264
  1   321     -6.85437    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34094
  1 Sn   -0.00000    0.00681   -2.22547
  2 Sn   -0.00000    0.01058    1.64985
  3 O    -2.39045   -0.00256   -0.77605
  4 O     2.39045   -0.00256   -0.77605
  5 O     0.00000   -0.00891   -0.17477
  6 O     0.00000   -0.00467    0.11887
  7 Sn   -0.00000    0.02827    0.97843
  8 Sn   -0.00000    0.02297    0.62063
  9 O    -0.90326    0.02998   -0.07954
 10 O     0.90326    0.02998   -0.07954
 11 O     0.00000   -0.01641   -0.44776
 12 O     0.00000   -0.00304    0.00087
 13 Sn    0.00000   -0.00220   -0.00440
 14 Sn    0.00000   -0.00188   -0.02100
 15 O     0.00460   -0.00829   -0.00603
 16 O    -0.00460   -0.00829   -0.00603
 17 O     0.00000   -0.00255    0.04348
 18 O    -0.00000    0.01604   -0.02019
 19 Sn    0.00000   -0.01652    0.04631
 20 Sn    0.00000   -0.06579    0.03109
 21 O    -0.07064    0.01885    0.04481
 22 O     0.07064    0.01885    0.04481
 23 O    -0.00000    0.02209   -0.04061
 24 O    -0.00000    0.00041    1.30498
 25 Sn    0.00000   -0.01739   -2.18640
 26 Sn    0.00000   -0.00325    1.59847
 27 O    -2.41275   -0.02037   -0.79369
 28 O     2.41275   -0.02037   -0.79369
 29 O    -0.00000    0.00725   -0.21159
 30 O    -0.00000    0.01195    0.18500
 31 Sn    0.00000   -0.04202    0.98878
 32 Sn    0.00000   -0.12360    0.39187
 33 O    -0.95768   -0.03509   -0.08857
 34 O     0.95768   -0.03509   -0.08857
 35 O     0.00000   -0.04277   -0.65264
 36 O    -0.00000    0.00748    0.03842
 37 Sn    0.00000   -0.00768   -0.02085
 38 Sn    0.00000   -0.03146   -0.00562
 39 O     0.01845    0.00287    0.01512
 40 O    -0.01845    0.00287    0.01512
 41 O     0.00000   -0.01038    0.03232
 42 O    -0.00000    0.01075   -0.04629
 43 Sn   -0.00000    0.01411    0.10933
 44 Sn    0.00000   -0.01341   -0.26183
 45 O     0.03320    0.07224    0.00565
 46 O    -0.03320    0.07224    0.00565
 47 O     0.00000   -0.00430   -0.06143
 48 O     0.00000   -0.00245    1.34524
 49 Sn   -0.00000    0.01055   -2.19503
 50 Sn    0.00000   -0.00720    1.63573
 51 O    -2.41254    0.02301   -0.79130
 52 O     2.41254    0.02301   -0.79130
 53 O    -0.00000    0.00077   -0.15839
 54 O     0.00000   -0.00712    0.13675
 55 Sn   -0.00000    0.01489    0.98161
 56 Sn   -0.00000    0.08683    0.39543
 57 O    -0.98784   -0.01417   -0.03173
 58 O     0.98784   -0.01417   -0.03173
 59 O    -0.00000    0.02160   -0.54805
 60 O     0.00000   -0.02647    0.04618
 61 Sn   -0.00000    0.03115   -0.03040
 62 Sn   -0.00000    0.02319   -0.00423
 63 O     0.00871    0.00640   -0.00005
 64 O    -0.00871    0.00640   -0.00005
 65 O     0.00000   -0.01311   -0.00287
 66 O     0.00000   -0.02400   -0.03578
 67 Sn    0.00000   -0.00904    0.07356
 68 Sn   -0.00000    0.06019    0.02741
 69 O    -0.03120   -0.06180    0.05622
 70 O     0.03120   -0.06180    0.05622
 71 O     0.00000   -0.00653   -0.03477
 72 O     0.00000   -0.07279    0.05387
 73 N     0.00000   -0.77697    0.15605
 74 N    -0.00000    0.75194   -0.13064

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                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    1.740893   24.432693    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.114379   28.862322    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.181991   28.661406    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:28:10  -2.21   +inf  -453.227121    32     1      
iter:   2  07:31:21  -2.88  -2.77  -453.294072    6      1      
iter:   3  07:34:33  -3.39  -2.51  -453.141281    4      1      
iter:   4  07:37:43  -3.91  -3.01  -453.126725    3      1      
iter:   5  07:40:53  -3.91  -3.22  -453.116664    3      1      
iter:   6  07:44:04  -3.86  -3.31  -453.114136    4      1      
iter:   7  07:47:14  -3.90  -3.54  -453.107195    4      1      
iter:   8  07:50:24  -4.50  -3.59  -453.106317    3      1      
iter:   9  07:53:34  -4.69  -3.74  -453.104363    4      1      
iter:  10  07:56:45  -4.79  -3.88  -453.103450    4      1      
iter:  11  07:59:58  -4.92  -3.90  -453.104183    4      1      
iter:  12  08:03:09  -5.40  -4.02  -453.103099    3      1      
iter:  13  08:06:20  -5.79  -4.10  -453.103527    3      1      
iter:  14  08:09:30  -5.75  -4.12  -453.102971    3      1      
iter:  15  08:12:43  -6.15  -4.33  -453.103006    3      1      
iter:  16  08:15:55  -6.18  -4.39  -453.102904    2      1      
iter:  17  08:19:05  -6.35  -4.58  -453.102986    3      1      
iter:  18  08:22:15  -6.77  -4.75  -453.102894    3      1      
iter:  19  08:25:21  -7.26  -4.81  -453.103011    2      1      
iter:  20  08:28:19  -7.79  -4.93  -453.103001    2      1      

Converged after 20 iterations.

Dipole moment: (-61.817179, -39.856580, -0.987227) |e|*Ang

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

Kinetic:       +813.305276
Potential:     -769.388720
External:        +0.000000
XC:            -516.073445
Entropy (-ST):   -0.556565
Local:          +19.332170
--------------------------
Free energy:   -453.381284
Extrapolated:  -453.103001

Fermi level: -7.33866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46147    0.17188
  0   319     -7.45099    0.16769
  0   320     -7.32975    0.10616
  0   321     -7.19054    0.04116

  1   318     -7.47193    0.35168
  1   319     -7.45445    0.33820
  1   320     -7.32971    0.21228
  1   321     -6.85390    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34011
  1 Sn   -0.00000    0.00681   -2.22602
  2 Sn   -0.00000    0.01059    1.65041
  3 O    -2.38993   -0.00256   -0.77584
  4 O     2.38993   -0.00256   -0.77584
  5 O     0.00000   -0.00892   -0.17464
  6 O     0.00000   -0.00467    0.11885
  7 Sn   -0.00000    0.02827    0.97874
  8 Sn   -0.00000    0.02299    0.62073
  9 O    -0.90323    0.02997   -0.07946
 10 O     0.90323    0.02997   -0.07946
 11 O     0.00000   -0.01644   -0.44788
 12 O     0.00000   -0.00311    0.00078
 13 Sn    0.00000   -0.00202   -0.00437
 14 Sn    0.00000   -0.00169   -0.02083
 15 O     0.00452   -0.00838   -0.00603
 16 O    -0.00452   -0.00838   -0.00603
 17 O     0.00000   -0.00298    0.04310
 18 O    -0.00000    0.01590   -0.02046
 19 Sn    0.00000   -0.01626    0.04897
 20 Sn    0.00000   -0.05826    0.05777
 21 O    -0.06718    0.01655    0.04113
 22 O     0.06718    0.01655    0.04113
 23 O    -0.00000    0.02254   -0.03712
 24 O    -0.00000    0.00041    1.30415
 25 Sn    0.00000   -0.01739   -2.18696
 26 Sn    0.00000   -0.00325    1.59903
 27 O    -2.41223   -0.02038   -0.79348
 28 O     2.41223   -0.02038   -0.79348
 29 O    -0.00000    0.00725   -0.21146
 30 O    -0.00000    0.01195    0.18497
 31 Sn    0.00000   -0.04201    0.98910
 32 Sn    0.00000   -0.12361    0.39201
 33 O    -0.95765   -0.03509   -0.08850
 34 O     0.95765   -0.03509   -0.08850
 35 O     0.00000   -0.04276   -0.65276
 36 O    -0.00000    0.00751    0.03832
 37 Sn    0.00000   -0.00753   -0.02048
 38 Sn    0.00000   -0.03152   -0.00476
 39 O     0.01842    0.00276    0.01503
 40 O    -0.01842    0.00276    0.01503
 41 O     0.00000   -0.01005    0.03202
 42 O    -0.00000    0.01105   -0.04656
 43 Sn   -0.00000    0.01435    0.10894
 44 Sn    0.00000   -0.01287   -0.26300
 45 O     0.02763    0.06666    0.01229
 46 O    -0.02763    0.06666    0.01229
 47 O     0.00000   -0.00472   -0.05832
 48 O     0.00000   -0.00245    1.34440
 49 Sn   -0.00000    0.01055   -2.19558
 50 Sn    0.00000   -0.00720    1.63629
 51 O    -2.41202    0.02302   -0.79110
 52 O     2.41202    0.02302   -0.79110
 53 O    -0.00000    0.00077   -0.15826
 54 O     0.00000   -0.00712    0.13673
 55 Sn   -0.00000    0.01488    0.98194
 56 Sn   -0.00000    0.08682    0.39551
 57 O    -0.98782   -0.01416   -0.03165
 58 O     0.98782   -0.01416   -0.03165
 59 O    -0.00000    0.02162   -0.54815
 60 O     0.00000   -0.02644    0.04621
 61 Sn   -0.00000    0.03077   -0.03036
 62 Sn   -0.00000    0.02307   -0.00466
 63 O     0.00867    0.00662   -0.00013
 64 O    -0.00867    0.00662   -0.00013
 65 O     0.00000   -0.01296   -0.00313
 66 O     0.00000   -0.02392   -0.03653
 67 Sn    0.00000   -0.00980    0.07503
 68 Sn   -0.00000    0.06092    0.03112
 69 O    -0.03090   -0.06181    0.05687
 70 O     0.03090   -0.06181    0.05687
 71 O     0.00000   -0.00670   -0.03178
 72 O     0.00000   -0.06873    0.02770
 73 N     0.00000   -2.71649    0.49614
 74 N    -0.00000    2.79829   -0.49932

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                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    1.742912   24.431633    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.103866   28.868191    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.181052   28.660626    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:34:13  -3.19   +inf  -453.165115    5      1      
iter:   2  08:37:24  -3.20  -2.72  -453.473624    4      1      
iter:   3  08:40:36  -3.70  -2.48  -453.189611    34     1      
iter:   4  08:43:47  -4.02  -2.94  -453.155551    4      1      
iter:   5  08:46:58  -4.17  -3.14  -453.142690    4      1      
iter:   6  08:50:09  -4.16  -3.30  -453.128714    4      1      
iter:   7  08:53:20  -4.71  -3.71  -453.131638    3      1      
iter:   8  08:56:31  -4.69  -3.65  -453.124364    4      1      
iter:   9  08:59:43  -5.02  -3.72  -453.125429    3      1      
iter:  10  09:02:52  -4.91  -3.89  -453.124552    4      1      
iter:  11  09:06:05  -5.50  -4.05  -453.124429    3      1      
iter:  12  09:09:16  -5.18  -4.08  -453.124341    4      1      
iter:  13  09:12:19  -5.65  -4.25  -453.123982    3      1      
iter:  14  09:15:17  -6.13  -4.33  -453.123866    3      1      
iter:  15  09:18:14  -6.12  -4.41  -453.123282    3      1      
iter:  16  09:21:11  -6.21  -4.49  -453.123414    3      1      
iter:  17  09:24:09  -6.53  -4.70  -453.123608    3      1      
iter:  18  09:27:07  -7.32  -4.83  -453.123541    3      1      
iter:  19  09:30:04  -7.55  -4.88  -453.123588    2      1      

Converged after 19 iterations.

Dipole moment: (-61.816922, -39.508238, -0.976038) |e|*Ang

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

Kinetic:       +811.555509
Potential:     -768.006250
External:        +0.000000
XC:            -515.721492
Entropy (-ST):   -0.556632
Local:          +19.326961
--------------------------
Free energy:   -453.401904
Extrapolated:  -453.123588

Fermi level: -7.33016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45284    0.17183
  0   319     -7.44253    0.16771
  0   320     -7.32137    0.10623
  0   321     -7.18199    0.04115

  1   318     -7.46334    0.35162
  1   319     -7.44599    0.33823
  1   320     -7.32133    0.21242
  1   321     -6.84537    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34407
  1 Sn   -0.00000    0.00682   -2.22197
  2 Sn   -0.00000    0.01058    1.65510
  3 O    -2.39056   -0.00255   -0.77313
  4 O     2.39056   -0.00255   -0.77313
  5 O     0.00000   -0.00889   -0.17410
  6 O     0.00000   -0.00467    0.11910
  7 Sn   -0.00000    0.02827    0.97901
  8 Sn   -0.00000    0.02298    0.62060
  9 O    -0.90319    0.02998   -0.07907
 10 O     0.90319    0.02998   -0.07907
 11 O     0.00000   -0.01642   -0.44789
 12 O     0.00000   -0.00309    0.00075
 13 Sn    0.00000   -0.00210   -0.00394
 14 Sn    0.00000   -0.00173   -0.02023
 15 O     0.00462   -0.00839   -0.00618
 16 O    -0.00462   -0.00839   -0.00618
 17 O     0.00000   -0.00280    0.04331
 18 O    -0.00000    0.01595   -0.01997
 19 Sn    0.00000   -0.01500    0.03904
 20 Sn    0.00000   -0.06027    0.03049
 21 O    -0.06691    0.01737    0.03550
 22 O     0.06691    0.01737    0.03550
 23 O    -0.00000    0.02332   -0.04503
 24 O    -0.00000    0.00041    1.30813
 25 Sn    0.00000   -0.01739   -2.18291
 26 Sn    0.00000   -0.00325    1.60372
 27 O    -2.41286   -0.02038   -0.79077
 28 O     2.41286   -0.02038   -0.79077
 29 O    -0.00000    0.00725   -0.21092
 30 O    -0.00000    0.01195    0.18523
 31 Sn    0.00000   -0.04200    0.98935
 32 Sn    0.00000   -0.12357    0.39184
 33 O    -0.95761   -0.03510   -0.08811
 34 O     0.95761   -0.03510   -0.08811
 35 O     0.00000   -0.04276   -0.65275
 36 O    -0.00000    0.00752    0.03833
 37 Sn    0.00000   -0.00756   -0.02000
 38 Sn    0.00000   -0.03150   -0.00435
 39 O     0.01851    0.00280    0.01489
 40 O    -0.01851    0.00280    0.01489
 41 O     0.00000   -0.01009    0.03228
 42 O    -0.00000    0.01122   -0.04630
 43 Sn   -0.00000    0.01347    0.10077
 44 Sn    0.00000   -0.01331   -0.27380
 45 O     0.02827    0.06701    0.00638
 46 O    -0.02827    0.06701    0.00638
 47 O     0.00000   -0.00493   -0.06500
 48 O     0.00000   -0.00242    1.34837
 49 Sn   -0.00000    0.01054   -2.19153
 50 Sn    0.00000   -0.00720    1.64098
 51 O    -2.41264    0.02302   -0.78837
 52 O     2.41264    0.02302   -0.78837
 53 O    -0.00000    0.00075   -0.15773
 54 O     0.00000   -0.00712    0.13698
 55 Sn   -0.00000    0.01488    0.98223
 56 Sn   -0.00000    0.08680    0.39536
 57 O    -0.98778   -0.01416   -0.03125
 58 O     0.98778   -0.01416   -0.03125
 59 O    -0.00000    0.02161   -0.54814
 60 O     0.00000   -0.02646    0.04620
 61 Sn   -0.00000    0.03087   -0.03008
 62 Sn   -0.00000    0.02309   -0.00410
 63 O     0.00877    0.00659   -0.00023
 64 O    -0.00877    0.00659   -0.00023
 65 O     0.00000   -0.01306   -0.00295
 66 O     0.00000   -0.02417   -0.03634
 67 Sn    0.00000   -0.01020    0.06528
 68 Sn   -0.00000    0.06092    0.01927
 69 O    -0.03001   -0.06217    0.05058
 70 O     0.03001   -0.06217    0.05058
 71 O     0.00000   -0.00718   -0.03858
 72 O     0.00000   -0.06513    0.03174
 73 N     0.00000   -1.14291    0.22419
 74 N    -0.00000    1.15259   -0.19183

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                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    1.737065   24.429261    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.105897   28.867362    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.192757   28.664314    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:35:59  -3.23   +inf  -453.140241    5      1      
iter:   2  09:39:13  -3.45  -2.89  -453.303364    4      1      
iter:   3  09:42:25  -3.95  -2.69  -453.166050    5      1      
iter:   4  09:45:36  -4.27  -3.07  -453.145842    4      1      
iter:   5  09:48:48  -4.27  -3.30  -453.134455    4      1      
iter:   6  09:51:58  -4.47  -3.68  -453.130871    4      1      
iter:   7  09:55:10  -4.73  -3.79  -453.129122    4      1      
iter:   8  09:58:21  -4.80  -3.83  -453.128028    4      1      
iter:   9  10:01:33  -4.95  -3.95  -453.129007    3      1      
iter:  10  10:04:45  -5.43  -4.09  -453.128560    3      1      
iter:  11  10:07:56  -5.70  -4.13  -453.128643    3      1      
iter:  12  10:11:07  -5.89  -4.37  -453.128388    3      1      
iter:  13  10:14:20  -6.18  -4.42  -453.128503    3      1      
iter:  14  10:17:30  -6.47  -4.52  -453.128237    3      1      
iter:  15  10:20:45  -6.46  -4.63  -453.128355    3      1      
iter:  16  10:23:57  -6.94  -4.79  -453.128220    3      1      
iter:  17  10:27:07  -7.47  -4.88  -453.128264    2      1      

Converged after 17 iterations.

Dipole moment: (-61.816777, -39.569942, -0.979186) |e|*Ang

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

Kinetic:       +810.252062
Potential:     -766.967947
External:        +0.000000
XC:            -515.459555
Entropy (-ST):   -0.556875
Local:          +19.325613
--------------------------
Free energy:   -453.406702
Extrapolated:  -453.128264

Fermi level: -7.33251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45486    0.17171
  0   319     -7.44498    0.16775
  0   320     -7.32372    0.10623
  0   321     -7.18435    0.04115

  1   318     -7.46543    0.35143
  1   319     -7.44847    0.33834
  1   320     -7.32369    0.21243
  1   321     -6.84779    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34447
  1 Sn   -0.00000    0.00682   -2.22124
  2 Sn   -0.00000    0.01059    1.65769
  3 O    -2.38980   -0.00256   -0.77193
  4 O     2.38980   -0.00256   -0.77193
  5 O     0.00000   -0.00890   -0.17418
  6 O     0.00000   -0.00467    0.11902
  7 Sn   -0.00000    0.02827    0.97970
  8 Sn   -0.00000    0.02299    0.62098
  9 O    -0.90321    0.02998   -0.07882
 10 O     0.90321    0.02998   -0.07882
 11 O     0.00000   -0.01643   -0.44796
 12 O     0.00000   -0.00311    0.00082
 13 Sn    0.00000   -0.00218   -0.00382
 14 Sn    0.00000   -0.00167   -0.01996
 15 O     0.00435   -0.00839   -0.00615
 16 O    -0.00435   -0.00839   -0.00615
 17 O     0.00000   -0.00299    0.04372
 18 O    -0.00000    0.01591   -0.01982
 19 Sn    0.00000   -0.01414    0.03736
 20 Sn    0.00000   -0.06073   -0.00864
 21 O    -0.06338    0.01371    0.03092
 22 O     0.06338    0.01371    0.03092
 23 O    -0.00000    0.02360   -0.04511
 24 O    -0.00000    0.00041    1.30853
 25 Sn    0.00000   -0.01740   -2.18217
 26 Sn    0.00000   -0.00325    1.60631
 27 O    -2.41210   -0.02038   -0.78957
 28 O     2.41210   -0.02038   -0.78957
 29 O    -0.00000    0.00725   -0.21100
 30 O    -0.00000    0.01195    0.18514
 31 Sn    0.00000   -0.04200    0.99007
 32 Sn    0.00000   -0.12358    0.39224
 33 O    -0.95762   -0.03511   -0.08786
 34 O     0.95762   -0.03511   -0.08786
 35 O     0.00000   -0.04276   -0.65281
 36 O    -0.00000    0.00753    0.03843
 37 Sn    0.00000   -0.00739   -0.01990
 38 Sn    0.00000   -0.03156   -0.00412
 39 O     0.01827    0.00273    0.01487
 40 O    -0.01827    0.00273    0.01487
 41 O     0.00000   -0.00988    0.03204
 42 O    -0.00000    0.01162   -0.04644
 43 Sn   -0.00000    0.01265    0.09778
 44 Sn    0.00000   -0.01418   -0.27725
 45 O     0.02850    0.06747    0.00610
 46 O    -0.02850    0.06747    0.00610
 47 O     0.00000   -0.00486   -0.06437
 48 O     0.00000   -0.00242    1.34877
 49 Sn   -0.00000    0.01055   -2.19079
 50 Sn    0.00000   -0.00720    1.64357
 51 O    -2.41188    0.02302   -0.78717
 52 O     2.41188    0.02302   -0.78717
 53 O    -0.00000    0.00076   -0.15781
 54 O     0.00000   -0.00712    0.13690
 55 Sn   -0.00000    0.01487    0.98294
 56 Sn   -0.00000    0.08679    0.39575
 57 O    -0.98780   -0.01415   -0.03100
 58 O     0.98780   -0.01415   -0.03100
 59 O    -0.00000    0.02162   -0.54821
 60 O     0.00000   -0.02645    0.04632
 61 Sn   -0.00000    0.03075   -0.03023
 62 Sn   -0.00000    0.02309   -0.00427
 63 O     0.00852    0.00667   -0.00027
 64 O    -0.00852    0.00667   -0.00027
 65 O     0.00000   -0.01311   -0.00320
 66 O     0.00000   -0.02448   -0.03670
 67 Sn    0.00000   -0.01035    0.06278
 68 Sn   -0.00000    0.06294    0.01831
 69 O    -0.02945   -0.06210    0.04925
 70 O     0.02945   -0.06210    0.04925
 71 O     0.00000   -0.00762   -0.03817
 72 O     0.00000   -0.06311    0.05804
 73 N    -0.00000    0.08887   -0.01354
 74 N     0.00000   -0.14644    0.03166

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                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    1.724162   24.428782    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.126038   28.856671    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.216991   28.670405    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:35:17  -2.55   +inf  -453.131142    3      1      
iter:   2  10:38:29  -3.42  -3.76  -453.128768    3      1      
iter:   3  10:41:41  -3.93  -3.77  -453.132675    3      1      
iter:   4  10:44:53  -3.93  -3.75  -453.126634    3      1      
iter:   5  10:48:05  -4.16  -3.84  -453.129724    3      1      
iter:   6  10:51:15  -4.90  -4.09  -453.128786    3      1      
iter:   7  10:54:27  -5.45  -4.35  -453.128736    2      1      
iter:   8  10:57:39  -5.28  -4.45  -453.128723    3      1      
iter:   9  11:00:51  -5.56  -4.57  -453.128762    2      1      
iter:  10  11:04:00  -6.38  -4.79  -453.128776    2      1      
iter:  11  11:07:14  -6.78  -4.89  -453.128648    2      1      
iter:  12  11:10:23  -7.13  -4.97  -453.128847    2      1      
iter:  13  11:13:35  -7.54  -5.00  -453.128690    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816804, -40.123331, -0.985405) |e|*Ang

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

Kinetic:       +810.074659
Potential:     -766.822592
External:        +0.000000
XC:            -515.427814
Entropy (-ST):   -0.557201
Local:          +19.325658
--------------------------
Free energy:   -453.407290
Extrapolated:  -453.128690

Fermi level: -7.33808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46019    0.17161
  0   319     -7.45063    0.16778
  0   320     -7.32933    0.10625
  0   321     -7.18923    0.04092

  1   318     -7.47082    0.35129
  1   319     -7.45417    0.33844
  1   320     -7.32928    0.21245
  1   321     -6.85260    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34190
  1 Sn   -0.00000    0.00681   -2.22360
  2 Sn   -0.00000    0.01059    1.65303
  3 O    -2.39024   -0.00256   -0.77502
  4 O     2.39024   -0.00256   -0.77502
  5 O     0.00000   -0.00891   -0.17522
  6 O     0.00000   -0.00467    0.11837
  7 Sn   -0.00000    0.02828    0.97901
  8 Sn   -0.00000    0.02299    0.62103
  9 O    -0.90326    0.02997   -0.07961
 10 O     0.90326    0.02997   -0.07961
 11 O     0.00000   -0.01644   -0.44829
 12 O     0.00000   -0.00316    0.00032
 13 Sn    0.00000   -0.00203   -0.00354
 14 Sn    0.00000   -0.00154   -0.01998
 15 O     0.00428   -0.00852   -0.00631
 16 O    -0.00428   -0.00852   -0.00631
 17 O     0.00000   -0.00343    0.04289
 18 O    -0.00000    0.01569   -0.01979
 19 Sn    0.00000   -0.01595    0.04125
 20 Sn    0.00000   -0.04609   -0.01903
 21 O    -0.05751    0.00731    0.02779
 22 O     0.05751    0.00731    0.02779
 23 O    -0.00000    0.02474   -0.04132
 24 O    -0.00000    0.00041    1.30595
 25 Sn    0.00000   -0.01739   -2.18454
 26 Sn    0.00000   -0.00325    1.60165
 27 O    -2.41254   -0.02038   -0.79266
 28 O     2.41254   -0.02038   -0.79266
 29 O    -0.00000    0.00725   -0.21204
 30 O    -0.00000    0.01195    0.18449
 31 Sn    0.00000   -0.04200    0.98940
 32 Sn    0.00000   -0.12361    0.39234
 33 O    -0.95767   -0.03511   -0.08865
 34 O     0.95767   -0.03511   -0.08865
 35 O     0.00000   -0.04274   -0.65316
 36 O    -0.00000    0.00755    0.03781
 37 Sn    0.00000   -0.00730   -0.01932
 38 Sn    0.00000   -0.03161   -0.00336
 39 O     0.01824    0.00265    0.01457
 40 O    -0.01824    0.00265    0.01457
 41 O     0.00000   -0.00942    0.03121
 42 O    -0.00000    0.01205   -0.04594
 43 Sn   -0.00000    0.01361    0.10195
 44 Sn    0.00000   -0.01631   -0.27012
 45 O     0.02417    0.06591    0.01509
 46 O    -0.02417    0.06591    0.01509
 47 O     0.00000   -0.00526   -0.06102
 48 O     0.00000   -0.00245    1.34621
 49 Sn   -0.00000    0.01054   -2.19316
 50 Sn    0.00000   -0.00720    1.63891
 51 O    -2.41233    0.02302   -0.79026
 52 O     2.41233    0.02302   -0.79026
 53 O    -0.00000    0.00076   -0.15884
 54 O     0.00000   -0.00712    0.13626
 55 Sn   -0.00000    0.01486    0.98222
 56 Sn   -0.00000    0.08681    0.39578
 57 O    -0.98784   -0.01415   -0.03180
 58 O     0.98784   -0.01415   -0.03180
 59 O    -0.00000    0.02162   -0.54853
 60 O     0.00000   -0.02642    0.04581
 61 Sn   -0.00000    0.03042   -0.02970
 62 Sn   -0.00000    0.02302   -0.00467
 63 O     0.00846    0.00689   -0.00044
 64 O    -0.00846    0.00689   -0.00044
 65 O     0.00000   -0.01302   -0.00364
 66 O     0.00000   -0.02430   -0.03631
 67 Sn    0.00000   -0.01033    0.06734
 68 Sn   -0.00000    0.06307    0.02505
 69 O    -0.02987   -0.06191    0.05289
 70 O     0.02987   -0.06191    0.05289
 71 O     0.00000   -0.00826   -0.03615
 72 O     0.00000   -0.03880    0.09909
 73 N    -0.00000    0.31560   -0.07173
 74 N     0.00000   -0.24442    0.07255

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    1.709327   24.428878    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.150103   28.843941    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.245533   28.677389    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:38:18  -2.41   +inf  -453.138805    3      1      
iter:   2  11:41:31  -3.27  -3.48  -453.126086    4      1      
iter:   3  11:44:44  -3.79  -3.27  -453.134185    4      1      
iter:   4  11:47:55  -3.86  -3.80  -453.132214    3      1      
iter:   5  11:51:08  -3.92  -3.88  -453.130310    3      1      
iter:   6  11:54:20  -4.83  -4.05  -453.130931    3      1      
iter:   7  11:57:31  -5.32  -4.26  -453.130740    2      1      
iter:   8  12:00:43  -5.17  -4.36  -453.131248    2      1      
iter:   9  12:03:54  -5.59  -4.41  -453.130535    2      1      
iter:  10  12:07:07  -5.66  -4.44  -453.130819    2      1      
iter:  11  12:10:17  -6.54  -4.72  -453.130913    2      1      
iter:  12  12:13:30  -6.91  -4.82  -453.130669    2      1      
iter:  13  12:16:41  -7.19  -4.83  -453.130878    2      1      
iter:  14  12:19:52  -7.10  -5.01  -453.130843    2      1      
iter:  15  12:23:04  -7.06  -5.25  -453.130848    2      1      
iter:  16  12:26:13  -7.99  -5.35  -453.130849    2      1      

Converged after 16 iterations.

Dipole moment: (-61.816731, -40.445200, -0.986768) |e|*Ang

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

Kinetic:       +809.904096
Potential:     -766.686967
External:        +0.000000
XC:            -515.392179
Entropy (-ST):   -0.557249
Local:          +19.322826
--------------------------
Free energy:   -453.409473
Extrapolated:  -453.130849

Fermi level: -7.33890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46079    0.17153
  0   319     -7.45137    0.16775
  0   320     -7.32987    0.10610
  0   321     -7.19038    0.04103

  1   318     -7.47138    0.35110
  1   319     -7.45497    0.33842
  1   320     -7.32981    0.21213
  1   321     -6.85379    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34219
  1 Sn   -0.00000    0.00681   -2.22369
  2 Sn   -0.00000    0.01059    1.65309
  3 O    -2.39009   -0.00256   -0.77459
  4 O     2.39009   -0.00256   -0.77459
  5 O     0.00000   -0.00891   -0.17487
  6 O     0.00000   -0.00468    0.11861
  7 Sn   -0.00000    0.02828    0.97914
  8 Sn   -0.00000    0.02304    0.62138
  9 O    -0.90320    0.02997   -0.07950
 10 O     0.90320    0.02997   -0.07950
 11 O     0.00000   -0.01646   -0.44826
 12 O     0.00000   -0.00321    0.00014
 13 Sn    0.00000   -0.00181   -0.00297
 14 Sn    0.00000   -0.00129   -0.01991
 15 O     0.00418   -0.00857   -0.00642
 16 O    -0.00418   -0.00857   -0.00642
 17 O     0.00000   -0.00397    0.04213
 18 O    -0.00000    0.01581   -0.01998
 19 Sn    0.00000   -0.01512    0.04510
 20 Sn    0.00000   -0.05224   -0.02090
 21 O    -0.05443    0.00281    0.02475
 22 O     0.05443    0.00281    0.02475
 23 O    -0.00000    0.02394   -0.04135
 24 O    -0.00000    0.00041    1.30623
 25 Sn    0.00000   -0.01739   -2.18462
 26 Sn    0.00000   -0.00325    1.60171
 27 O    -2.41239   -0.02038   -0.79223
 28 O     2.41239   -0.02038   -0.79223
 29 O    -0.00000    0.00725   -0.21169
 30 O    -0.00000    0.01195    0.18473
 31 Sn    0.00000   -0.04201    0.98963
 32 Sn    0.00000   -0.12363    0.39270
 33 O    -0.95761   -0.03512   -0.08853
 34 O     0.95761   -0.03512   -0.08853
 35 O     0.00000   -0.04273   -0.65313
 36 O    -0.00000    0.00755    0.03760
 37 Sn    0.00000   -0.00710   -0.01877
 38 Sn    0.00000   -0.03171   -0.00270
 39 O     0.01821    0.00257    0.01447
 40 O    -0.01821    0.00257    0.01447
 41 O     0.00000   -0.00901    0.03067
 42 O    -0.00000    0.01220   -0.04569
 43 Sn   -0.00000    0.01429    0.09847
 44 Sn    0.00000   -0.01374   -0.27495
 45 O     0.02137    0.06276    0.01930
 46 O    -0.02137    0.06276    0.01930
 47 O     0.00000   -0.00497   -0.06137
 48 O     0.00000   -0.00244    1.34649
 49 Sn   -0.00000    0.01054   -2.19325
 50 Sn    0.00000   -0.00720    1.63898
 51 O    -2.41217    0.02302   -0.78983
 52 O     2.41217    0.02302   -0.78983
 53 O    -0.00000    0.00077   -0.15849
 54 O     0.00000   -0.00712    0.13651
 55 Sn   -0.00000    0.01487    0.98241
 56 Sn   -0.00000    0.08679    0.39610
 57 O    -0.98778   -0.01414   -0.03168
 58 O     0.98778   -0.01414   -0.03168
 59 O    -0.00000    0.02164   -0.54851
 60 O     0.00000   -0.02638    0.04565
 61 Sn   -0.00000    0.03001   -0.02912
 62 Sn   -0.00000    0.02286   -0.00510
 63 O     0.00843    0.00706   -0.00052
 64 O    -0.00843    0.00706   -0.00052
 65 O     0.00000   -0.01301   -0.00437
 66 O     0.00000   -0.02456   -0.03692
 67 Sn    0.00000   -0.01139    0.06754
 68 Sn   -0.00000    0.06696    0.03192
 69 O    -0.02972   -0.06180    0.05324
 70 O     0.02972   -0.06180    0.05324
 71 O     0.00000   -0.00827   -0.03600
 72 O     0.00000   -0.08704    0.09715
 73 N    -0.00000    0.46197   -0.09349
 74 N     0.00000   -0.40782    0.07720

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    1.694006   24.430616    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.175326   28.831796    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.272497   28.683631    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -2.43   +inf  -453.137757    4      1      
iter:   2  12:40:44  -3.32  -3.50  -453.128900    4      1      
iter:   3  12:43:57  -3.85  -3.40  -453.135609    3      1      
iter:   4  12:47:10  -4.10  -3.72  -453.133356    3      1      
iter:   5  12:50:21  -3.94  -3.77  -453.130793    3      1      
iter:   6  12:53:33  -4.74  -4.00  -453.131390    3      1      
iter:   7  12:56:44  -5.25  -4.15  -453.131172    3      1      
iter:   8  12:59:57  -5.19  -4.33  -453.131449    3      1      
iter:   9  13:03:07  -5.34  -4.26  -453.130826    3      1      
iter:  10  13:06:18  -5.54  -4.30  -453.131534    3      1      
iter:  11  13:09:31  -6.19  -4.49  -453.131504    2      1      
iter:  12  13:12:41  -6.41  -4.62  -453.131186    3      1      
iter:  13  13:15:52  -7.05  -4.70  -453.131462    3      1      
iter:  14  13:19:03  -7.17  -4.74  -453.131349    2      1      
iter:  15  13:22:14  -6.88  -4.91  -453.131304    2      1      
iter:  16  13:25:24  -7.27  -5.08  -453.131331    2      1      
iter:  17  13:28:37  -7.55  -5.25  -453.131307    2      1      

Converged after 17 iterations.

Dipole moment: (-61.816758, -40.442317, -0.987771) |e|*Ang

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

Kinetic:       +809.978183
Potential:     -766.745898
External:        +0.000000
XC:            -515.410211
Entropy (-ST):   -0.557328
Local:          +19.325283
--------------------------
Free energy:   -453.409970
Extrapolated:  -453.131307

Fermi level: -7.33983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46160    0.17148
  0   319     -7.45225    0.16773
  0   320     -7.33063    0.10600
  0   321     -7.19125    0.04101

  1   318     -7.47220    0.35102
  1   319     -7.45587    0.33840
  1   320     -7.33055    0.21192
  1   321     -6.85465    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34154
  1 Sn   -0.00000    0.00681   -2.22441
  2 Sn   -0.00000    0.01059    1.65170
  3 O    -2.39009   -0.00256   -0.77509
  4 O     2.39009   -0.00256   -0.77509
  5 O     0.00000   -0.00892   -0.17490
  6 O     0.00000   -0.00468    0.11861
  7 Sn   -0.00000    0.02828    0.97924
  8 Sn   -0.00000    0.02304    0.62159
  9 O    -0.90321    0.02996   -0.07954
 10 O     0.90321    0.02996   -0.07954
 11 O     0.00000   -0.01650   -0.44830
 12 O     0.00000   -0.00327    0.00004
 13 Sn    0.00000   -0.00161   -0.00316
 14 Sn    0.00000   -0.00113   -0.01993
 15 O     0.00413   -0.00867   -0.00642
 16 O    -0.00413   -0.00867   -0.00642
 17 O     0.00000   -0.00424    0.04165
 18 O    -0.00000    0.01571   -0.02004
 19 Sn    0.00000   -0.01541    0.04767
 20 Sn    0.00000   -0.04529   -0.00348
 21 O    -0.04907   -0.00166    0.02014
 22 O     0.04907   -0.00166    0.02014
 23 O    -0.00000    0.02518   -0.03878
 24 O    -0.00000    0.00041    1.30559
 25 Sn    0.00000   -0.01739   -2.18534
 26 Sn    0.00000   -0.00325    1.60033
 27 O    -2.41239   -0.02038   -0.79273
 28 O     2.41239   -0.02038   -0.79273
 29 O    -0.00000    0.00725   -0.21172
 30 O    -0.00000    0.01196    0.18473
 31 Sn    0.00000   -0.04199    0.98970
 32 Sn    0.00000   -0.12365    0.39292
 33 O    -0.95761   -0.03513   -0.08859
 34 O     0.95761   -0.03513   -0.08859
 35 O     0.00000   -0.04271   -0.65321
 36 O    -0.00000    0.00757    0.03740
 37 Sn    0.00000   -0.00708   -0.01843
 38 Sn    0.00000   -0.03177   -0.00190
 39 O     0.01822    0.00246    0.01438
 40 O    -0.01822    0.00246    0.01438
 41 O     0.00000   -0.00874    0.03058
 42 O    -0.00000    0.01234   -0.04541
 43 Sn   -0.00000    0.01522    0.09871
 44 Sn    0.00000   -0.01307   -0.27481
 45 O     0.01491    0.05799    0.02747
 46 O    -0.01491    0.05799    0.02747
 47 O     0.00000   -0.00578   -0.05923
 48 O     0.00000   -0.00245    1.34585
 49 Sn   -0.00000    0.01054   -2.19398
 50 Sn    0.00000   -0.00720    1.63759
 51 O    -2.41217    0.02302   -0.79034
 52 O     2.41217    0.02302   -0.79034
 53 O    -0.00000    0.00077   -0.15852
 54 O     0.00000   -0.00712    0.13652
 55 Sn   -0.00000    0.01485    0.98249
 56 Sn   -0.00000    0.08679    0.39627
 57 O    -0.98779   -0.01412   -0.03174
 58 O     0.98779   -0.01412   -0.03174
 59 O    -0.00000    0.02167   -0.54855
 60 O     0.00000   -0.02634    0.04562
 61 Sn   -0.00000    0.02972   -0.02901
 62 Sn   -0.00000    0.02279   -0.00576
 63 O     0.00842    0.00730   -0.00058
 64 O    -0.00842    0.00730   -0.00058
 65 O     0.00000   -0.01289   -0.00463
 66 O     0.00000   -0.02436   -0.03715
 67 Sn    0.00000   -0.01239    0.06921
 68 Sn   -0.00000    0.06728    0.03657
 69 O    -0.02992   -0.06223    0.05461
 70 O     0.02992   -0.06223    0.05461
 71 O     0.00000   -0.00881   -0.03435
 72 O     0.00000   -0.05722    0.09890
 73 N    -0.00000    0.34131   -0.11263
 74 N     0.00000   -0.31999    0.04463

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    1.706691   24.431056    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.155430   28.842443    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.247803   28.677609    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:12  -2.55   +inf  -453.148202    4      1      
iter:   2  13:46:27  -3.36  -3.29  -453.131287    4      1      
iter:   3  13:49:39  -3.89  -3.01  -453.134502    4      1      
iter:   4  13:52:50  -3.97  -3.73  -453.130753    3      1      
iter:   5  13:56:01  -4.24  -3.59  -453.131888    3      1      
iter:   6  13:59:13  -4.59  -3.97  -453.132312    3      1      
iter:   7  14:02:24  -5.14  -4.13  -453.131991    3      1      
iter:   8  14:05:35  -5.31  -4.32  -453.132097    3      1      
iter:   9  14:08:46  -5.50  -4.32  -453.131379    3      1      
iter:  10  14:11:58  -5.75  -4.25  -453.131913    3      1      
iter:  11  14:15:07  -6.26  -4.53  -453.132252    3      1      
iter:  12  14:18:16  -6.89  -4.52  -453.132002    2      1      
iter:  13  14:21:30  -6.46  -4.61  -453.132140    2      1      
iter:  14  14:24:40  -6.50  -4.93  -453.132089    2      1      
iter:  15  14:27:51  -7.33  -4.99  -453.132012    3      1      
iter:  16  14:31:01  -7.76  -5.18  -453.132021    2      1      

Converged after 16 iterations.

Dipole moment: (-61.816850, -40.476176, -0.987244) |e|*Ang

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

Kinetic:       +810.315272
Potential:     -767.011674
External:        +0.000000
XC:            -515.480688
Entropy (-ST):   -0.557141
Local:          +19.323639
--------------------------
Free energy:   -453.410592
Extrapolated:  -453.132021

Fermi level: -7.33923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46113    0.17153
  0   319     -7.45162    0.16771
  0   320     -7.33011    0.10605
  0   321     -7.19072    0.04104

  1   318     -7.47174    0.35112
  1   319     -7.45520    0.33835
  1   320     -7.33005    0.21203
  1   321     -6.85410    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34143
  1 Sn   -0.00000    0.00681   -2.22467
  2 Sn   -0.00000    0.01059    1.65115
  3 O    -2.39018   -0.00256   -0.77558
  4 O     2.39018   -0.00256   -0.77558
  5 O     0.00000   -0.00891   -0.17519
  6 O     0.00000   -0.00468    0.11849
  7 Sn   -0.00000    0.02829    0.97916
  8 Sn   -0.00000    0.02300    0.62143
  9 O    -0.90325    0.02997   -0.07960
 10 O     0.90325    0.02997   -0.07960
 11 O     0.00000   -0.01647   -0.44831
 12 O     0.00000   -0.00321    0.00011
 13 Sn    0.00000   -0.00181   -0.00355
 14 Sn    0.00000   -0.00130   -0.01997
 15 O     0.00424   -0.00858   -0.00638
 16 O    -0.00424   -0.00858   -0.00638
 17 O     0.00000   -0.00345    0.04198
 18 O    -0.00000    0.01583   -0.01993
 19 Sn    0.00000   -0.01569    0.04654
 20 Sn    0.00000   -0.04938    0.01045
 21 O    -0.05230    0.00265    0.02468
 22 O     0.05230    0.00265    0.02468
 23 O    -0.00000    0.02571   -0.03852
 24 O    -0.00000    0.00041    1.30547
 25 Sn    0.00000   -0.01739   -2.18561
 26 Sn    0.00000   -0.00325    1.59978
 27 O    -2.41248   -0.02037   -0.79322
 28 O     2.41248   -0.02037   -0.79322
 29 O    -0.00000    0.00725   -0.21200
 30 O    -0.00000    0.01196    0.18462
 31 Sn    0.00000   -0.04199    0.98954
 32 Sn    0.00000   -0.12363    0.39273
 33 O    -0.95766   -0.03511   -0.08866
 34 O     0.95766   -0.03511   -0.08866
 35 O     0.00000   -0.04273   -0.65323
 36 O    -0.00000    0.00756    0.03752
 37 Sn    0.00000   -0.00732   -0.01858
 38 Sn    0.00000   -0.03169   -0.00246
 39 O     0.01827    0.00257    0.01456
 40 O    -0.01827    0.00257    0.01456
 41 O     0.00000   -0.00922    0.03106
 42 O    -0.00000    0.01202   -0.04550
 43 Sn   -0.00000    0.01517    0.10219
 44 Sn    0.00000   -0.01401   -0.27093
 45 O     0.01669    0.06029    0.02449
 46 O    -0.01669    0.06029    0.02449
 47 O     0.00000   -0.00598   -0.05912
 48 O     0.00000   -0.00244    1.34573
 49 Sn   -0.00000    0.01054   -2.19424
 50 Sn    0.00000   -0.00720    1.63703
 51 O    -2.41227    0.02302   -0.79083
 52 O     2.41227    0.02302   -0.79083
 53 O    -0.00000    0.00076   -0.15880
 54 O     0.00000   -0.00712    0.13638
 55 Sn   -0.00000    0.01484    0.98237
 56 Sn   -0.00000    0.08681    0.39615
 57 O    -0.98783   -0.01414   -0.03181
 58 O     0.98783   -0.01414   -0.03181
 59 O    -0.00000    0.02165   -0.54856
 60 O     0.00000   -0.02638    0.04565
 61 Sn   -0.00000    0.03017   -0.02921
 62 Sn   -0.00000    0.02289   -0.00531
 63 O     0.00848    0.00706   -0.00048
 64 O    -0.00848    0.00706   -0.00048
 65 O     0.00000   -0.01306   -0.00435
 66 O     0.00000   -0.02430   -0.03673
 67 Sn    0.00000   -0.01200    0.07033
 68 Sn   -0.00000    0.06516    0.03366
 69 O    -0.03011   -0.06274    0.05511
 70 O     0.03011   -0.06274    0.05511
 71 O     0.00000   -0.00881   -0.03413
 72 O     0.00000   -0.08987    0.07033
 73 N     0.00000   -0.05200   -0.03403
 74 N     0.00000   -0.00089    0.02178

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    1.702525   24.432265    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.162597   28.838093    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.254858   28.679314    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.50   +inf  -453.132154    4      1      
iter:   2  14:48:31  -4.38  -4.04  -453.132844    3      1      
iter:   3  14:51:42  -4.88  -4.15  -453.131368    2      1      
iter:   4  14:54:54  -4.96  -4.14  -453.132923    3      1      
iter:   5  14:58:06  -5.12  -4.28  -453.131612    2      1      
iter:   6  15:01:18  -5.75  -4.39  -453.132057    3      1      
iter:   7  15:04:28  -6.17  -4.58  -453.131893    3      1      
iter:   8  15:07:38  -6.21  -4.76  -453.131925    3      1      
iter:   9  15:10:49  -6.25  -4.75  -453.132075    3      1      
iter:  10  15:14:01  -6.82  -4.93  -453.132035    2      1      
iter:  11  15:17:12  -7.19  -4.97  -453.132059    2      1      
iter:  12  15:20:22  -7.35  -5.04  -453.131886    3      1      
iter:  13  15:23:33  -7.84  -5.12  -453.132038    3      1      

Converged after 13 iterations.

Dipole moment: (-61.816845, -40.488447, -0.987779) |e|*Ang

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

Kinetic:       +810.464964
Potential:     -767.136141
External:        +0.000000
XC:            -515.507286
Entropy (-ST):   -0.557052
Local:          +19.324951
--------------------------
Free energy:   -453.410563
Extrapolated:  -453.132038

Fermi level: -7.33933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46132    0.17157
  0   319     -7.45161    0.16767
  0   320     -7.33009    0.10598
  0   321     -7.19089    0.04106

  1   318     -7.47193    0.35119
  1   319     -7.45520    0.33826
  1   320     -7.33003    0.21189
  1   321     -6.85428    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34254
  1 Sn   -0.00000    0.00681   -2.22346
  2 Sn   -0.00000    0.01059    1.65328
  3 O    -2.39026   -0.00256   -0.77503
  4 O     2.39026   -0.00256   -0.77503
  5 O     0.00000   -0.00892   -0.17524
  6 O     0.00000   -0.00468    0.11842
  7 Sn   -0.00000    0.02829    0.97919
  8 Sn   -0.00000    0.02301    0.62130
  9 O    -0.90325    0.02996   -0.07952
 10 O     0.90325    0.02996   -0.07952
 11 O     0.00000   -0.01649   -0.44826
 12 O     0.00000   -0.00324    0.00024
 13 Sn    0.00000   -0.00170   -0.00343
 14 Sn    0.00000   -0.00128   -0.01990
 15 O     0.00422   -0.00864   -0.00622
 16 O    -0.00422   -0.00864   -0.00622
 17 O     0.00000   -0.00385    0.04214
 18 O    -0.00000    0.01567   -0.01949
 19 Sn    0.00000   -0.01551    0.04371
 20 Sn    0.00000   -0.04315    0.02392
 21 O    -0.05226    0.00285    0.02297
 22 O     0.05226    0.00285    0.02297
 23 O    -0.00000    0.02569   -0.04184
 24 O    -0.00000    0.00041    1.30658
 25 Sn    0.00000   -0.01738   -2.18440
 26 Sn    0.00000   -0.00325    1.60191
 27 O    -2.41256   -0.02038   -0.79267
 28 O     2.41256   -0.02038   -0.79267
 29 O    -0.00000    0.00725   -0.21206
 30 O    -0.00000    0.01196    0.18454
 31 Sn    0.00000   -0.04199    0.98959
 32 Sn    0.00000   -0.12362    0.39261
 33 O    -0.95766   -0.03512   -0.08859
 34 O     0.95766   -0.03512   -0.08859
 35 O     0.00000   -0.04272   -0.65317
 36 O    -0.00000    0.00757    0.03765
 37 Sn    0.00000   -0.00724   -0.01868
 38 Sn    0.00000   -0.03168   -0.00216
 39 O     0.01826    0.00253    0.01459
 40 O    -0.01826    0.00253    0.01459
 41 O     0.00000   -0.00899    0.03132
 42 O    -0.00000    0.01220   -0.04505
 43 Sn   -0.00000    0.01463    0.09889
 44 Sn    0.00000   -0.01414   -0.27561
 45 O     0.01465    0.05766    0.02621
 46 O    -0.01465    0.05766    0.02621
 47 O     0.00000   -0.00597   -0.06197
 48 O     0.00000   -0.00244    1.34685
 49 Sn   -0.00000    0.01054   -2.19303
 50 Sn    0.00000   -0.00720    1.63916
 51 O    -2.41234    0.02302   -0.79027
 52 O     2.41234    0.02302   -0.79027
 53 O    -0.00000    0.00077   -0.15886
 54 O     0.00000   -0.00712    0.13631
 55 Sn   -0.00000    0.01484    0.98243
 56 Sn   -0.00000    0.08680    0.39599
 57 O    -0.98783   -0.01413   -0.03173
 58 O     0.98783   -0.01413   -0.03173
 59 O    -0.00000    0.02166   -0.54850
 60 O     0.00000   -0.02637    0.04582
 61 Sn   -0.00000    0.02997   -0.02921
 62 Sn   -0.00000    0.02285   -0.00542
 63 O     0.00849    0.00718   -0.00037
 64 O    -0.00849    0.00718   -0.00037
 65 O     0.00000   -0.01293   -0.00384
 66 O     0.00000   -0.02423   -0.03620
 67 Sn    0.00000   -0.01184    0.06697
 68 Sn   -0.00000    0.06510    0.02977
 69 O    -0.02998   -0.06238    0.05377
 70 O     0.02998   -0.06238    0.05377
 71 O     0.00000   -0.00883   -0.03749
 72 O     0.00000   -0.07417    0.05757
 73 N     0.00000   -0.22147    0.01425
 74 N    -0.00000    0.11748   -0.01696

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    1.683137   24.438830    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.197179   28.817991    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.289179   28.686365    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:31:03  -2.17   +inf  -453.141692    5      1      
iter:   2  15:34:18  -3.05  -3.27  -453.142205    2      1      
iter:   3  15:37:31  -3.58  -3.32  -453.139062    3      1      
iter:   4  15:40:44  -3.54  -3.56  -453.129419    3      1      
iter:   5  15:43:55  -3.85  -3.54  -453.135999    4      1      
iter:   6  15:47:06  -4.37  -3.69  -453.132771    3      1      
iter:   7  15:50:19  -4.94  -3.89  -453.132273    3      1      
iter:   8  15:53:30  -4.90  -4.05  -453.132135    4      1      
iter:   9  15:56:41  -5.16  -4.07  -453.131334    3      1      
iter:  10  15:59:53  -5.21  -4.02  -453.132241    4      1      
iter:  11  16:03:05  -5.92  -4.26  -453.132226    3      1      
iter:  12  16:06:16  -5.63  -4.30  -453.132023    3      1      
iter:  13  16:09:26  -6.31  -4.67  -453.132202    3      1      
iter:  14  16:12:37  -6.46  -4.70  -453.131912    3      1      
iter:  15  16:15:48  -6.84  -4.74  -453.132157    3      1      
iter:  16  16:18:59  -6.98  -4.84  -453.132005    2      1      
iter:  17  16:22:01  -7.49  -5.01  -453.132095    2      1      

Converged after 17 iterations.

Dipole moment: (-61.817094, -40.217516, -0.989912) |e|*Ang

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

Kinetic:       +810.785189
Potential:     -767.383192
External:        +0.000000
XC:            -515.583406
Entropy (-ST):   -0.556867
Local:          +19.327748
--------------------------
Free energy:   -453.410528
Extrapolated:  -453.132095

Fermi level: -7.34121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46337    0.17163
  0   319     -7.45325    0.16757
  0   320     -7.33160    0.10578
  0   321     -7.19285    0.04109

  1   318     -7.47396    0.35130
  1   319     -7.45684    0.33807
  1   320     -7.33152    0.21146
  1   321     -6.85621    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34148
  1 Sn   -0.00000    0.00681   -2.22495
  2 Sn   -0.00000    0.01059    1.65116
  3 O    -2.39001   -0.00256   -0.77552
  4 O     2.39001   -0.00256   -0.77552
  5 O     0.00000   -0.00892   -0.17519
  6 O     0.00000   -0.00468    0.11857
  7 Sn   -0.00000    0.02827    0.97929
  8 Sn   -0.00000    0.02305    0.62140
  9 O    -0.90329    0.02996   -0.07943
 10 O     0.90329    0.02996   -0.07943
 11 O     0.00000   -0.01652   -0.44819
 12 O     0.00000   -0.00330    0.00035
 13 Sn    0.00000   -0.00126   -0.00405
 14 Sn    0.00000   -0.00103   -0.02007
 15 O     0.00425   -0.00871   -0.00609
 16 O    -0.00425   -0.00871   -0.00609
 17 O     0.00000   -0.00456    0.04199
 18 O    -0.00000    0.01561   -0.01944
 19 Sn    0.00000   -0.01581    0.05052
 20 Sn    0.00000   -0.03588    0.10137
 21 O    -0.04988    0.00182    0.02031
 22 O     0.04988    0.00182    0.02031
 23 O    -0.00000    0.02588   -0.03760
 24 O    -0.00000    0.00041    1.30552
 25 Sn    0.00000   -0.01739   -2.18589
 26 Sn    0.00000   -0.00325    1.59980
 27 O    -2.41232   -0.02038   -0.79317
 28 O     2.41232   -0.02038   -0.79317
 29 O    -0.00000    0.00726   -0.21200
 30 O    -0.00000    0.01196    0.18469
 31 Sn    0.00000   -0.04197    0.98973
 32 Sn    0.00000   -0.12365    0.39274
 33 O    -0.95769   -0.03513   -0.08849
 34 O     0.95769   -0.03513   -0.08849
 35 O     0.00000   -0.04272   -0.65314
 36 O    -0.00000    0.00758    0.03772
 37 Sn    0.00000   -0.00718   -0.01912
 38 Sn    0.00000   -0.03177   -0.00126
 39 O     0.01834    0.00236    0.01459
 40 O    -0.01834    0.00236    0.01459
 41 O     0.00000   -0.00877    0.03161
 42 O    -0.00000    0.01193   -0.04476
 43 Sn   -0.00000    0.01575    0.09972
 44 Sn    0.00000   -0.01010   -0.27625
 45 O     0.00549    0.04749    0.03704
 46 O    -0.00549    0.04749    0.03704
 47 O     0.00000   -0.00679   -0.05878
 48 O     0.00000   -0.00244    1.34578
 49 Sn   -0.00000    0.01055   -2.19453
 50 Sn    0.00000   -0.00720    1.63705
 51 O    -2.41210    0.02302   -0.79077
 52 O     2.41210    0.02302   -0.79077
 53 O    -0.00000    0.00077   -0.15880
 54 O     0.00000   -0.00712    0.13647
 55 Sn   -0.00000    0.01483    0.98253
 56 Sn   -0.00000    0.08679    0.39602
 57 O    -0.98787   -0.01412   -0.03164
 58 O     0.98787   -0.01412   -0.03164
 59 O    -0.00000    0.02170   -0.54846
 60 O     0.00000   -0.02632    0.04602
 61 Sn   -0.00000    0.02941   -0.02966
 62 Sn   -0.00000    0.02270   -0.00628
 63 O     0.00857    0.00746   -0.00041
 64 O    -0.00857    0.00746   -0.00041
 65 O     0.00000   -0.01243   -0.00351
 66 O     0.00000   -0.02361   -0.03667
 67 Sn    0.00000   -0.01279    0.07149
 68 Sn   -0.00000    0.06461    0.03824
 69 O    -0.03049   -0.06226    0.05566
 70 O     0.03049   -0.06226    0.05566
 71 O     0.00000   -0.00852   -0.03444
 72 O     0.00000   -0.02733   -0.02103
 73 N     0.00000   -0.63982    0.05560
 74 N    -0.00000    0.74594   -0.02947

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    1.683616   24.441337    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.194804   28.817286    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.287000   28.685796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:28:02  -4.43   +inf  -453.125088    3      1      
iter:   2  16:31:18  -4.34  -3.38  -453.181763    4      1      
iter:   3  16:34:32  -4.59  -3.03  -453.135749    4      1      
iter:   4  16:37:46  -5.14  -3.75  -453.133123    3      1      
iter:   5  16:40:58  -5.51  -4.13  -453.132127    3      1      
iter:   6  16:44:07  -5.84  -4.56  -453.131632    3      1      
iter:   7  16:47:20  -6.44  -4.54  -453.131899    2      1      
iter:   8  16:50:31  -6.95  -4.88  -453.131977    2      1      
iter:   9  16:53:40  -7.01  -4.97  -453.131890    3      1      
iter:  10  16:56:49  -7.46  -5.15  -453.131990    2      1      

Converged after 10 iterations.

Dipole moment: (-61.817062, -40.252132, -0.986549) |e|*Ang

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

Kinetic:       +810.671004
Potential:     -767.296498
External:        +0.000000
XC:            -515.557394
Entropy (-ST):   -0.556725
Local:          +19.329261
--------------------------
Free energy:   -453.410352
Extrapolated:  -453.131990

Fermi level: -7.33872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46113    0.17173
  0   319     -7.45065    0.16752
  0   320     -7.32906    0.10575
  0   321     -7.19018    0.04102

  1   318     -7.47173    0.35149
  1   319     -7.45422    0.33797
  1   320     -7.32897    0.21140
  1   321     -6.85350    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34242
  1 Sn   -0.00000    0.00681   -2.22341
  2 Sn   -0.00000    0.01059    1.65260
  3 O    -2.39013   -0.00256   -0.77517
  4 O     2.39013   -0.00256   -0.77517
  5 O     0.00000   -0.00891   -0.17541
  6 O     0.00000   -0.00468    0.11836
  7 Sn   -0.00000    0.02829    0.97885
  8 Sn   -0.00000    0.02304    0.62113
  9 O    -0.90327    0.02994   -0.07971
 10 O     0.90327    0.02994   -0.07971
 11 O     0.00000   -0.01652   -0.44833
 12 O     0.00000   -0.00331    0.00003
 13 Sn    0.00000   -0.00148   -0.00429
 14 Sn    0.00000   -0.00101   -0.02020
 15 O     0.00436   -0.00872   -0.00632
 16 O    -0.00436   -0.00872   -0.00632
 17 O     0.00000   -0.00437    0.04226
 18 O    -0.00000    0.01556   -0.01922
 19 Sn    0.00000   -0.01401    0.04707
 20 Sn    0.00000   -0.03442    0.12163
 21 O    -0.05308    0.00750    0.02036
 22 O     0.05308    0.00750    0.02036
 23 O    -0.00000    0.02657   -0.04151
 24 O    -0.00000    0.00041    1.30645
 25 Sn    0.00000   -0.01738   -2.18434
 26 Sn    0.00000   -0.00325    1.60123
 27 O    -2.41243   -0.02038   -0.79282
 28 O     2.41243   -0.02038   -0.79282
 29 O    -0.00000    0.00726   -0.21223
 30 O    -0.00000    0.01196    0.18446
 31 Sn    0.00000   -0.04198    0.98928
 32 Sn    0.00000   -0.12364    0.39257
 33 O    -0.95767   -0.03512   -0.08878
 34 O     0.95767   -0.03512   -0.08878
 35 O     0.00000   -0.04271   -0.65327
 36 O    -0.00000    0.00759    0.03757
 37 Sn    0.00000   -0.00703   -0.01903
 38 Sn    0.00000   -0.03169   -0.00145
 39 O     0.01846    0.00234    0.01440
 40 O    -0.01846    0.00234    0.01440
 41 O     0.00000   -0.00886    0.03201
 42 O    -0.00000    0.01196   -0.04487
 43 Sn   -0.00000    0.01410    0.09777
 44 Sn    0.00000   -0.01063   -0.27954
 45 O     0.00076    0.04174    0.03826
 46 O    -0.00076    0.04174    0.03826
 47 O     0.00000   -0.00726   -0.06161
 48 O     0.00000   -0.00245    1.34672
 49 Sn   -0.00000    0.01054   -2.19298
 50 Sn    0.00000   -0.00721    1.63848
 51 O    -2.41221    0.02302   -0.79043
 52 O     2.41221    0.02302   -0.79043
 53 O    -0.00000    0.00076   -0.15903
 54 O     0.00000   -0.00712    0.13624
 55 Sn   -0.00000    0.01483    0.98209
 56 Sn   -0.00000    0.08679    0.39587
 57 O    -0.98786   -0.01411   -0.03191
 58 O     0.98786   -0.01411   -0.03191
 59 O    -0.00000    0.02169   -0.54856
 60 O     0.00000   -0.02631    0.04592
 61 Sn   -0.00000    0.02946   -0.02989
 62 Sn   -0.00000    0.02261   -0.00654
 63 O     0.00870    0.00748   -0.00061
 64 O    -0.00870    0.00748   -0.00061
 65 O     0.00000   -0.01241   -0.00304
 66 O     0.00000   -0.02355   -0.03672
 67 Sn    0.00000   -0.01304    0.06802
 68 Sn   -0.00000    0.06413    0.03353
 69 O    -0.03033   -0.06249    0.05327
 70 O     0.03033   -0.06249    0.05327
 71 O     0.00000   -0.00864   -0.03763
 72 O     0.00000   -0.01851   -0.03586
 73 N     0.00000   -0.62007    0.03327
 74 N    -0.00000    0.72280   -0.03401

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    1.666749   24.449781    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.223972   28.796749    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.318524   28.692728    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:16:53  -2.23   +inf  -453.128515    5      1      
iter:   2  17:20:06  -3.00  -3.06  -453.238221    4      1      
iter:   3  17:23:16  -3.52  -2.79  -453.140830    5      1      
iter:   4  17:26:28  -3.94  -3.46  -453.134334    3      1      
iter:   5  17:29:41  -3.80  -3.74  -453.130796    3      1      
iter:   6  17:32:52  -4.02  -3.70  -453.131427    3      1      
iter:   7  17:36:04  -4.94  -3.93  -453.132012    3      1      
iter:   8  17:39:15  -5.18  -4.18  -453.133230    3      1      
iter:   9  17:42:26  -5.07  -4.18  -453.132282    3      1      
iter:  10  17:45:38  -5.57  -4.33  -453.132645    3      1      
iter:  11  17:48:48  -6.18  -4.38  -453.132471    2      1      
iter:  12  17:51:59  -6.51  -4.48  -453.132427    2      1      
iter:  13  17:55:09  -6.26  -4.66  -453.131998    3      1      
iter:  14  17:58:12  -7.14  -4.70  -453.132201    2      1      
iter:  15  18:01:09  -6.97  -4.88  -453.132303    2      1      
iter:  16  18:04:06  -7.09  -5.11  -453.132378    2      1      
iter:  17  18:07:04  -7.78  -5.02  -453.132354    2      1      

Converged after 17 iterations.

Dipole moment: (-61.817459, -39.717085, -0.988188) |e|*Ang

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

Kinetic:       +810.356169
Potential:     -767.031107
External:        +0.000000
XC:            -515.510759
Entropy (-ST):   -0.556244
Local:          +19.331466
--------------------------
Free energy:   -453.410476
Extrapolated:  -453.132354

Fermi level: -7.33978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46277    0.17196
  0   319     -7.45131    0.16736
  0   320     -7.32962    0.10547
  0   321     -7.19158    0.04114

  1   318     -7.47327    0.35184
  1   319     -7.45486    0.33762
  1   320     -7.32952    0.21083
  1   321     -6.85487    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34235
  1 Sn   -0.00000    0.00682   -2.22437
  2 Sn   -0.00000    0.01059    1.65222
  3 O    -2.39038   -0.00256   -0.77517
  4 O     2.39038   -0.00256   -0.77517
  5 O     0.00000   -0.00892   -0.17480
  6 O     0.00000   -0.00469    0.11893
  7 Sn   -0.00000    0.02825    0.97887
  8 Sn   -0.00000    0.02306    0.62063
  9 O    -0.90330    0.02996   -0.07921
 10 O     0.90330    0.02996   -0.07921
 11 O     0.00000   -0.01653   -0.44775
 12 O     0.00000   -0.00335    0.00098
 13 Sn    0.00000   -0.00078   -0.00538
 14 Sn    0.00000   -0.00084   -0.02064
 15 O     0.00449   -0.00874   -0.00585
 16 O    -0.00449   -0.00874   -0.00585
 17 O     0.00000   -0.00502    0.04247
 18 O    -0.00000    0.01556   -0.01955
 19 Sn    0.00000   -0.01574    0.05114
 20 Sn    0.00000   -0.02597    0.22886
 21 O    -0.05096    0.00636    0.01741
 22 O     0.05096    0.00636    0.01741
 23 O    -0.00000    0.02683   -0.03953
 24 O    -0.00000    0.00041    1.30638
 25 Sn    0.00000   -0.01739   -2.18530
 26 Sn    0.00000   -0.00325    1.60085
 27 O    -2.41268   -0.02038   -0.79281
 28 O     2.41268   -0.02038   -0.79281
 29 O    -0.00000    0.00726   -0.21160
 30 O    -0.00000    0.01196    0.18503
 31 Sn    0.00000   -0.04194    0.98931
 32 Sn    0.00000   -0.12365    0.39194
 33 O    -0.95769   -0.03514   -0.08828
 34 O     0.95769   -0.03514   -0.08828
 35 O     0.00000   -0.04273   -0.65276
 36 O    -0.00000    0.00757    0.03829
 37 Sn    0.00000   -0.00728   -0.02016
 38 Sn    0.00000   -0.03175   -0.00073
 39 O     0.01863    0.00220    0.01477
 40 O    -0.01863    0.00220    0.01477
 41 O     0.00000   -0.00884    0.03301
 42 O    -0.00000    0.01133   -0.04445
 43 Sn   -0.00000    0.01621    0.09727
 44 Sn    0.00000   -0.00547   -0.28236
 45 O    -0.00695    0.03354    0.04710
 46 O     0.00695    0.03354    0.04710
 47 O     0.00000   -0.00821   -0.06103
 48 O     0.00000   -0.00244    1.34665
 49 Sn   -0.00000    0.01054   -2.19393
 50 Sn    0.00000   -0.00721    1.63810
 51 O    -2.41247    0.02302   -0.79042
 52 O     2.41247    0.02302   -0.79042
 53 O    -0.00000    0.00076   -0.15841
 54 O     0.00000   -0.00711    0.13682
 55 Sn   -0.00000    0.01482    0.98215
 56 Sn   -0.00000    0.08677    0.39515
 57 O    -0.98788   -0.01411   -0.03143
 58 O     0.98788   -0.01411   -0.03143
 59 O    -0.00000    0.02174   -0.54805
 60 O     0.00000   -0.02627    0.04672
 61 Sn   -0.00000    0.02897   -0.03061
 62 Sn   -0.00000    0.02251   -0.00734
 63 O     0.00887    0.00768   -0.00033
 64 O    -0.00887    0.00768   -0.00033
 65 O     0.00000   -0.01183   -0.00206
 66 O     0.00000   -0.02265   -0.03683
 67 Sn    0.00000   -0.01368    0.07060
 68 Sn   -0.00000    0.06147    0.03760
 69 O    -0.03115   -0.06239    0.05432
 70 O     0.03115   -0.06239    0.05432
 71 O     0.00000   -0.00816   -0.03729
 72 O     0.00000   -0.00054   -0.16955
 73 N     0.00000   -0.78334   -0.00081
 74 N    -0.00000    0.73126   -0.06282

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    1.647931   24.458553    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.256421   28.773360    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.353737   28.700472    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:13:05  -2.14   +inf  -453.132321    5      1      
iter:   2  18:16:19  -2.87  -2.95  -453.295247    4      1      
iter:   3  18:19:33  -3.40  -2.68  -453.149030    5      1      
iter:   4  18:22:47  -3.83  -3.26  -453.137761    4      1      
iter:   5  18:25:58  -3.70  -3.58  -453.129866    3      1      
iter:   6  18:29:09  -3.88  -3.44  -453.132156    3      1      
iter:   7  18:32:20  -4.92  -3.91  -453.130575    3      1      
iter:   8  18:35:32  -5.39  -3.84  -453.132272    3      1      
iter:   9  18:38:44  -5.23  -4.10  -453.132310    3      1      
iter:  10  18:41:55  -5.37  -4.22  -453.132501    3      1      
iter:  11  18:45:08  -5.51  -4.29  -453.132725    3      1      
iter:  12  18:48:20  -6.04  -4.36  -453.132221    2      1      
iter:  13  18:51:31  -6.61  -4.65  -453.132283    2      1      
iter:  14  18:54:43  -6.71  -4.70  -453.131992    2      1      
iter:  15  18:57:46  -6.79  -4.76  -453.132296    2      1      
iter:  16  19:00:44  -6.96  -4.99  -453.132174    2      1      
iter:  17  19:03:42  -7.25  -5.11  -453.132308    2      1      
iter:  18  19:06:39  -7.82  -5.24  -453.132246    2      1      

Converged after 18 iterations.

Dipole moment: (-61.817782, -38.892896, -0.988875) |e|*Ang

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

Kinetic:       +809.926169
Potential:     -766.676416
External:        +0.000000
XC:            -515.435630
Entropy (-ST):   -0.556037
Local:          +19.331650
--------------------------
Free energy:   -453.410265
Extrapolated:  -453.132246

Fermi level: -7.34058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46411    0.17216
  0   319     -7.45191    0.16727
  0   320     -7.33019    0.10534
  0   321     -7.19233    0.04112

  1   318     -7.47453    0.35218
  1   319     -7.45541    0.33742
  1   320     -7.33009    0.21057
  1   321     -6.85561    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34177
  1 Sn   -0.00000    0.00682   -2.22425
  2 Sn   -0.00000    0.01060    1.65190
  3 O    -2.39064   -0.00256   -0.77494
  4 O     2.39064   -0.00256   -0.77494
  5 O     0.00000   -0.00893   -0.17425
  6 O     0.00000   -0.00469    0.11916
  7 Sn   -0.00000    0.02825    0.97856
  8 Sn   -0.00000    0.02308    0.62027
  9 O    -0.90328    0.02994   -0.07918
 10 O     0.90328    0.02994   -0.07918
 11 O     0.00000   -0.01656   -0.44760
 12 O     0.00000   -0.00342    0.00119
 13 Sn    0.00000   -0.00056   -0.00637
 14 Sn    0.00000   -0.00062   -0.02087
 15 O     0.00466   -0.00884   -0.00569
 16 O    -0.00466   -0.00884   -0.00569
 17 O     0.00000   -0.00542    0.04318
 18 O    -0.00000    0.01553   -0.01907
 19 Sn    0.00000   -0.01493    0.05374
 20 Sn    0.00000   -0.02203    0.32180
 21 O    -0.05038    0.00909    0.01375
 22 O     0.05038    0.00909    0.01375
 23 O    -0.00000    0.02800   -0.04045
 24 O    -0.00000    0.00041    1.30581
 25 Sn    0.00000   -0.01739   -2.18518
 26 Sn    0.00000   -0.00325    1.60054
 27 O    -2.41294   -0.02038   -0.79258
 28 O     2.41294   -0.02038   -0.79258
 29 O    -0.00000    0.00726   -0.21107
 30 O    -0.00000    0.01196    0.18526
 31 Sn    0.00000   -0.04192    0.98903
 32 Sn    0.00000   -0.12366    0.39162
 33 O    -0.95767   -0.03514   -0.08825
 34 O     0.95767   -0.03514   -0.08825
 35 O     0.00000   -0.04272   -0.65264
 36 O    -0.00000    0.00761    0.03855
 37 Sn    0.00000   -0.00721   -0.02070
 38 Sn    0.00000   -0.03178   -0.00002
 39 O     0.01888    0.00206    0.01487
 40 O    -0.01888    0.00206    0.01487
 41 O     0.00000   -0.00892    0.03421
 42 O    -0.00000    0.01091   -0.04381
 43 Sn   -0.00000    0.01635    0.09608
 44 Sn    0.00000   -0.00085   -0.28755
 45 O    -0.01922    0.02000    0.05806
 46 O     0.01922    0.02000    0.05806
 47 O     0.00000   -0.00963   -0.06170
 48 O     0.00000   -0.00245    1.34607
 49 Sn   -0.00000    0.01054   -2.19381
 50 Sn    0.00000   -0.00721    1.63778
 51 O    -2.41272    0.02302   -0.79019
 52 O     2.41272    0.02302   -0.79019
 53 O    -0.00000    0.00077   -0.15787
 54 O     0.00000   -0.00711    0.13705
 55 Sn   -0.00000    0.01481    0.98187
 56 Sn   -0.00000    0.08676    0.39478
 57 O    -0.98787   -0.01410   -0.03139
 58 O     0.98787   -0.01410   -0.03139
 59 O    -0.00000    0.02176   -0.54790
 60 O     0.00000   -0.02624    0.04712
 61 Sn   -0.00000    0.02861   -0.03137
 62 Sn   -0.00000    0.02234   -0.00822
 63 O     0.00910    0.00795   -0.00030
 64 O    -0.00910    0.00795   -0.00030
 65 O     0.00000   -0.01130   -0.00104
 66 O     0.00000   -0.02195   -0.03704
 67 Sn    0.00000   -0.01492    0.07141
 68 Sn   -0.00000    0.05987    0.03961
 69 O    -0.03161   -0.06272    0.05403
 70 O     0.03161   -0.06272    0.05403
 71 O     0.00000   -0.00813   -0.03853
 72 O     0.00000   -0.05793   -0.26887
 73 N     0.00000   -0.68615    0.03700
 74 N    -0.00000    0.71166    0.00588

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         
          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    1.628080   24.466803    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.289641   28.751079    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.389652   28.709439    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:38  -2.14   +inf  -453.128597    4      1      
iter:   2  19:15:52  -2.92  -3.03  -453.250060    4      1      
iter:   3  19:19:04  -3.46  -2.76  -453.143176    5      1      
iter:   4  19:22:16  -3.87  -3.36  -453.134960    3      1      
iter:   5  19:25:27  -3.65  -3.67  -453.129061    3      1      
iter:   6  19:28:39  -4.00  -3.53  -453.130684    3      1      
iter:   7  19:31:50  -4.83  -3.86  -453.130496    2      1      
iter:   8  19:35:01  -5.12  -3.99  -453.135669    3      1      
iter:   9  19:38:13  -5.09  -3.81  -453.132354    3      1      
iter:  10  19:41:24  -5.45  -4.12  -453.131965    2      1      
iter:  11  19:44:34  -5.85  -4.32  -453.131926    3      1      
iter:  12  19:47:45  -6.24  -4.42  -453.131527    2      1      
iter:  13  19:50:55  -6.83  -4.69  -453.131495    2      1      
iter:  14  19:54:04  -6.42  -4.75  -453.131279    2      1      
iter:  15  19:57:08  -7.05  -4.84  -453.131525    2      1      
iter:  16  20:00:06  -7.34  -4.99  -453.131555    2      1      
iter:  17  20:03:03  -7.68  -5.11  -453.131436    2      1      

Converged after 17 iterations.

Dipole moment: (-61.818117, -37.914547, -0.989102) |e|*Ang

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

Kinetic:       +809.377095
Potential:     -766.221073
External:        +0.000000
XC:            -515.337963
Entropy (-ST):   -0.555744
Local:          +19.328377
--------------------------
Free energy:   -453.409309
Extrapolated:  -453.131436

Fermi level: -7.34082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46491    0.17238
  0   319     -7.45184    0.16715
  0   320     -7.33026    0.10525
  0   321     -7.19260    0.04113

  1   318     -7.47529    0.35256
  1   319     -7.45529    0.33713
  1   320     -7.33015    0.21039
  1   321     -6.85589    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.34160
  1 Sn   -0.00000    0.00682   -2.22415
  2 Sn   -0.00000    0.01060    1.65188
  3 O    -2.39055   -0.00256   -0.77468
  4 O     2.39055   -0.00256   -0.77468
  5 O     0.00000   -0.00894   -0.17394
  6 O     0.00000   -0.00469    0.11926
  7 Sn   -0.00000    0.02823    0.97851
  8 Sn   -0.00000    0.02311    0.62006
  9 O    -0.90332    0.02993   -0.07911
 10 O     0.90332    0.02993   -0.07911
 11 O     0.00000   -0.01659   -0.44753
 12 O     0.00000   -0.00352    0.00148
 13 Sn    0.00000   -0.00006   -0.00749
 14 Sn    0.00000   -0.00038   -0.02106
 15 O     0.00476   -0.00902   -0.00546
 16 O    -0.00476   -0.00902   -0.00546
 17 O     0.00000   -0.00598    0.04333
 18 O    -0.00000    0.01549   -0.01858
 19 Sn    0.00000   -0.01509    0.05567
 20 Sn    0.00000   -0.01675    0.41242
 21 O    -0.04885    0.01036    0.00966
 22 O     0.04885    0.01036    0.00966
 23 O    -0.00000    0.02904   -0.04160
 24 O    -0.00000    0.00041    1.30565
 25 Sn    0.00000   -0.01738   -2.18507
 26 Sn    0.00000   -0.00326    1.60053
 27 O    -2.41284   -0.02038   -0.79232
 28 O     2.41284   -0.02038   -0.79232
 29 O    -0.00000    0.00726   -0.21077
 30 O    -0.00000    0.01196    0.18535
 31 Sn    0.00000   -0.04190    0.98908
 32 Sn    0.00000   -0.12368    0.39139
 33 O    -0.95770   -0.03515   -0.08818
 34 O     0.95770   -0.03515   -0.08818
 35 O     0.00000   -0.04270   -0.65261
 36 O    -0.00000    0.00768    0.03884
 37 Sn    0.00000   -0.00734   -0.02153
 38 Sn    0.00000   -0.03188    0.00082
 39 O     0.01909    0.00197    0.01500
 40 O    -0.01909    0.00197    0.01500
 41 O     0.00000   -0.00880    0.03545
 42 O    -0.00000    0.01056   -0.04282
 43 Sn   -0.00000    0.01683    0.09455
 44 Sn   -0.00000    0.00391   -0.29343
 45 O    -0.03073    0.00738    0.06950
 46 O     0.03073    0.00738    0.06950
 47 O     0.00000   -0.01076   -0.06308
 48 O     0.00000   -0.00247    1.34591
 49 Sn   -0.00000    0.01053   -2.19372
 50 Sn    0.00000   -0.00721    1.63778
 51 O    -2.41263    0.02302   -0.78992
 52 O     2.41263    0.02302   -0.78992
 53 O    -0.00000    0.00078   -0.15756
 54 O     0.00000   -0.00711    0.13717
 55 Sn   -0.00000    0.01480    0.98185
 56 Sn   -0.00000    0.08675    0.39451
 57 O    -0.98791   -0.01408   -0.03133
 58 O     0.98791   -0.01408   -0.03133
 59 O    -0.00000    0.02179   -0.54785
 60 O     0.00000   -0.02621    0.04752
 61 Sn   -0.00000    0.02816   -0.03209
 62 Sn   -0.00000    0.02219   -0.00895
 63 O     0.00926    0.00826   -0.00016
 64 O    -0.00926    0.00826   -0.00016
 65 O     0.00000   -0.01085    0.00024
 66 O     0.00000   -0.02126   -0.03673
 67 Sn    0.00000   -0.01571    0.07172
 68 Sn   -0.00000    0.05779    0.04037
 69 O    -0.03207   -0.06267    0.05365
 70 O     0.03207   -0.06267    0.05365
 71 O     0.00000   -0.00819   -0.04092
 72 O    -0.00000    0.02798   -0.34353
 73 N     0.00000   -0.55493    0.00302
 74 N    -0.00000    0.54286    0.06480

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                N                  
                N                  
             O                     
                                   
          O      O   SnO           
           SnO   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn 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    1.609766   24.474430    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.323090   28.729144    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.425807   28.719748    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:02  -2.14   +inf  -453.127380    4      1      
iter:   2  20:12:17  -2.94  -3.06  -453.235619    4      1      
iter:   3  20:15:31  -3.48  -2.79  -453.140791    5      1      
iter:   4  20:18:44  -3.88  -3.42  -453.133537    3      1      
iter:   5  20:21:56  -3.67  -3.67  -453.128838    3      1      
iter:   6  20:25:07  -4.13  -3.60  -453.130011    3      1      
iter:   7  20:28:19  -4.85  -3.84  -453.130431    3      1      
iter:   8  20:31:31  -4.96  -4.07  -453.133419    3      1      
iter:   9  20:34:42  -5.23  -3.93  -453.131791    3      1      
iter:  10  20:37:52  -5.44  -4.14  -453.131635    2      1      
iter:  11  20:41:03  -5.69  -4.30  -453.131214    2      1      
iter:  12  20:44:13  -6.13  -4.58  -453.130843    2      1      
iter:  13  20:47:25  -6.86  -4.65  -453.130997    2      1      
iter:  14  20:50:37  -6.83  -4.79  -453.130848    2      1      
iter:  15  20:53:40  -6.86  -4.79  -453.131115    2      1      
iter:  16  20:56:37  -7.16  -5.00  -453.131144    2      1      
iter:  17  20:59:35  -7.47  -5.00  -453.131068    2      1      

Converged after 17 iterations.

Dipole moment: (-61.818430, -36.882719, -0.989415) |e|*Ang

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

Kinetic:       +808.713932
Potential:     -765.680156
External:        +0.000000
XC:            -515.213721
Entropy (-ST):   -0.555087
Local:          +19.326420
--------------------------
Free energy:   -453.408612
Extrapolated:  -453.131068

Fermi level: -7.34079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46549    0.17262
  0   319     -7.45130    0.16694
  0   320     -7.32996    0.10510
  0   321     -7.19283    0.04122

  1   318     -7.47577    0.35293
  1   319     -7.45469    0.33666
  1   320     -7.32985    0.21007
  1   321     -6.85604    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34317
  1 Sn   -0.00000    0.00682   -2.22433
  2 Sn   -0.00000    0.01060    1.65255
  3 O    -2.39050   -0.00256   -0.77469
  4 O     2.39050   -0.00256   -0.77469
  5 O     0.00000   -0.00894   -0.17436
  6 O     0.00000   -0.00469    0.11934
  7 Sn   -0.00000    0.02823    0.97820
  8 Sn   -0.00000    0.02310    0.61943
  9 O    -0.90341    0.02994   -0.07892
 10 O     0.90341    0.02994   -0.07892
 11 O     0.00000   -0.01660   -0.44720
 12 O     0.00000   -0.00354    0.00204
 13 Sn    0.00000    0.00011   -0.00865
 14 Sn    0.00000   -0.00031   -0.02150
 15 O     0.00495   -0.00902   -0.00511
 16 O    -0.00495   -0.00902   -0.00511
 17 O     0.00000   -0.00619    0.04446
 18 O    -0.00000    0.01563   -0.01821
 19 Sn    0.00000   -0.01450    0.05706
 20 Sn    0.00000   -0.01274    0.49540
 21 O    -0.04785    0.01308    0.00571
 22 O     0.04785    0.01308    0.00571
 23 O    -0.00000    0.03076   -0.04334
 24 O    -0.00000    0.00041    1.30721
 25 Sn    0.00000   -0.01738   -2.18525
 26 Sn    0.00000   -0.00325    1.60120
 27 O    -2.41280   -0.02038   -0.79234
 28 O     2.41280   -0.02038   -0.79234
 29 O    -0.00000    0.00726   -0.21118
 30 O    -0.00000    0.01196    0.18541
 31 Sn    0.00000   -0.04189    0.98871
 32 Sn    0.00000   -0.12366    0.39076
 33 O    -0.95779   -0.03515   -0.08800
 34 O     0.95779   -0.03515   -0.08800
 35 O     0.00000   -0.04272   -0.65230
 36 O    -0.00000    0.00767    0.03940
 37 Sn    0.00000   -0.00741   -0.02253
 38 Sn    0.00000   -0.03178    0.00115
 39 O     0.01932    0.00183    0.01526
 40 O    -0.01932    0.00183    0.01526
 41 O     0.00000   -0.00901    0.03699
 42 O    -0.00000    0.00995   -0.04230
 43 Sn   -0.00000    0.01625    0.09438
 44 Sn   -0.00000    0.00747   -0.29745
 45 O    -0.04303   -0.00547    0.08060
 46 O     0.04303   -0.00547    0.08060
 47 O     0.00000   -0.01235   -0.06467
 48 O     0.00000   -0.00244    1.34748
 49 Sn   -0.00000    0.01053   -2.19389
 50 Sn    0.00000   -0.00721    1.63844
 51 O    -2.41258    0.02303   -0.78994
 52 O     2.41258    0.02303   -0.78994
 53 O    -0.00000    0.00077   -0.15797
 54 O     0.00000   -0.00711    0.13722
 55 Sn   -0.00000    0.01479    0.98157
 56 Sn   -0.00000    0.08674    0.39383
 57 O    -0.98800   -0.01408   -0.03114
 58 O     0.98800   -0.01408   -0.03114
 59 O    -0.00000    0.02182   -0.54752
 60 O     0.00000   -0.02618    0.04811
 61 Sn   -0.00000    0.02797   -0.03301
 62 Sn   -0.00000    0.02205   -0.00996
 63 O     0.00950    0.00842    0.00007
 64 O    -0.00950    0.00842    0.00007
 65 O     0.00000   -0.01035    0.00142
 66 O     0.00000   -0.02060   -0.03665
 67 Sn    0.00000   -0.01630    0.07194
 68 Sn   -0.00000    0.05587    0.04036
 69 O    -0.03252   -0.06311    0.05289
 70 O     0.03252   -0.06311    0.05289
 71 O     0.00000   -0.00839   -0.04332
 72 O    -0.00000    0.06581   -0.44805
 73 N     0.00000   -0.26435   -0.00341
 74 N    -0.00000    0.25948   -0.00361

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                N                  
                N                  
             O                     
                                   
          O      O   SnO           
           SnO   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn 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    1.592846   24.479393    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.357786   28.709239    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.461556   28.729241    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:05:33  -2.17   +inf  -453.122575    4      1      
iter:   2  21:08:46  -3.00  -3.13  -453.206893    4      1      
iter:   3  21:11:59  -3.54  -2.85  -453.133546    4      1      
iter:   4  21:15:12  -3.92  -3.52  -453.126747    3      1      
iter:   5  21:18:24  -3.71  -3.57  -453.125077    3      1      
iter:   6  21:21:37  -4.28  -3.80  -453.125698    3      1      
iter:   7  21:24:48  -5.00  -3.98  -453.126153    3      1      
iter:   8  21:27:59  -5.02  -4.21  -453.127072    3      1      
iter:   9  21:31:10  -5.56  -4.22  -453.124399    3      1      
iter:  10  21:34:21  -5.38  -4.04  -453.126698    3      1      
iter:  11  21:37:32  -6.03  -4.45  -453.126486    2      1      
iter:  12  21:40:44  -6.47  -4.59  -453.126439    2      1      
iter:  13  21:43:54  -6.46  -4.69  -453.126013    2      1      
iter:  14  21:47:06  -6.67  -4.74  -453.126167    2      1      
iter:  15  21:50:17  -7.08  -4.92  -453.126292    2      1      
iter:  16  21:53:20  -7.64  -5.06  -453.126231    2      1      

Converged after 16 iterations.

Dipole moment: (-61.818689, -35.827742, -0.989596) |e|*Ang

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

Kinetic:       +808.294744
Potential:     -765.341169
External:        +0.000000
XC:            -515.133719
Entropy (-ST):   -0.555000
Local:          +19.331412
--------------------------
Free energy:   -453.403730
Extrapolated:  -453.126231

Fermi level: -7.34095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46603    0.17276
  0   319     -7.45138    0.16690
  0   320     -7.33015    0.10512
  0   321     -7.19325    0.04131

  1   318     -7.47618    0.35311
  1   319     -7.45472    0.33656
  1   320     -7.33004    0.21011
  1   321     -6.85650    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34214
  1 Sn   -0.00000    0.00682   -2.22475
  2 Sn   -0.00000    0.01060    1.65145
  3 O    -2.39039   -0.00256   -0.77408
  4 O     2.39039   -0.00256   -0.77408
  5 O     0.00000   -0.00894   -0.17323
  6 O     0.00000   -0.00470    0.11988
  7 Sn   -0.00000    0.02821    0.97803
  8 Sn   -0.00000    0.02313    0.61939
  9 O    -0.90334    0.02992   -0.07876
 10 O     0.90334    0.02992   -0.07876
 11 O     0.00000   -0.01663   -0.44702
 12 O     0.00000   -0.00362    0.00209
 13 Sn   -0.00000    0.00032   -0.00924
 14 Sn    0.00000   -0.00007   -0.02172
 15 O     0.00508   -0.00915   -0.00501
 16 O    -0.00508   -0.00915   -0.00501
 17 O     0.00000   -0.00658    0.04457
 18 O    -0.00000    0.01568   -0.01829
 19 Sn    0.00000   -0.01435    0.06122
 20 Sn    0.00000   -0.01579    0.54231
 21 O    -0.04608    0.01285    0.00247
 22 O     0.04608    0.01285    0.00247
 23 O    -0.00000    0.03139   -0.04296
 24 O    -0.00000    0.00041    1.30618
 25 Sn    0.00000   -0.01739   -2.18566
 26 Sn    0.00000   -0.00326    1.60010
 27 O    -2.41268   -0.02038   -0.79172
 28 O     2.41268   -0.02038   -0.79172
 29 O    -0.00000    0.00727   -0.21004
 30 O    -0.00000    0.01196    0.18595
 31 Sn    0.00000   -0.04187    0.98866
 32 Sn    0.00000   -0.12369    0.39074
 33 O    -0.95772   -0.03515   -0.08783
 34 O     0.95772   -0.03515   -0.08783
 35 O     0.00000   -0.04269   -0.65214
 36 O    -0.00000    0.00773    0.03950
 37 Sn    0.00000   -0.00736   -0.02283
 38 Sn    0.00000   -0.03190    0.00160
 39 O     0.01956    0.00175    0.01534
 40 O    -0.01956    0.00175    0.01534
 41 O     0.00000   -0.00906    0.03767
 42 O    -0.00000    0.00957   -0.04196
 43 Sn   -0.00000    0.01681    0.09443
 44 Sn   -0.00000    0.01230   -0.30059
 45 O    -0.05111   -0.01438    0.08913
 46 O     0.05111   -0.01438    0.08913
 47 O     0.00000   -0.01332   -0.06418
 48 O     0.00000   -0.00245    1.34645
 49 Sn   -0.00000    0.01054   -2.19431
 50 Sn    0.00000   -0.00721    1.63735
 51 O    -2.41247    0.02303   -0.78933
 52 O     2.41247    0.02303   -0.78933
 53 O    -0.00000    0.00078   -0.15683
 54 O     0.00000   -0.00711    0.13780
 55 Sn   -0.00000    0.01479    0.98141
 56 Sn   -0.00000    0.08673    0.39381
 57 O    -0.98792   -0.01406   -0.03098
 58 O     0.98792   -0.01406   -0.03098
 59 O    -0.00000    0.02183   -0.54736
 60 O     0.00000   -0.02615    0.04829
 61 Sn   -0.00000    0.02765   -0.03333
 62 Sn   -0.00000    0.02193   -0.01065
 63 O     0.00968    0.00866    0.00012
 64 O    -0.00968    0.00866    0.00012
 65 O     0.00000   -0.00997    0.00194
 66 O     0.00000   -0.02007   -0.03717
 67 Sn    0.00000   -0.01720    0.07432
 68 Sn   -0.00000    0.05522    0.04493
 69 O    -0.03295   -0.06317    0.05360
 70 O     0.03295   -0.06317    0.05360
 71 O     0.00000   -0.00834   -0.04342
 72 O    -0.00000    0.04977   -0.50628
 73 N    -0.00000    0.00141    0.06671
 74 N    -0.00000    0.08594    0.01542

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         
          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    1.576193   24.481537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.393885   28.692009    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.497056   28.738753    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:20  -2.19   +inf  -453.133040    4      1      
iter:   2  22:02:36  -3.08  -3.46  -453.123195    4      1      
iter:   3  22:05:50  -3.62  -3.35  -453.131123    3      1      
iter:   4  22:09:03  -3.69  -3.63  -453.127062    3      1      
iter:   5  22:12:14  -3.76  -3.70  -453.123736    3      1      
iter:   6  22:15:26  -4.75  -3.91  -453.124545    3      1      
iter:   7  22:18:38  -5.11  -4.12  -453.124138    3      1      
iter:   8  22:21:49  -4.99  -4.20  -453.124762    3      1      
iter:   9  22:25:00  -5.33  -4.22  -453.124190    3      1      
iter:  10  22:28:12  -5.67  -4.30  -453.124684    3      1      
iter:  11  22:31:24  -6.28  -4.46  -453.124883    2      1      
iter:  12  22:34:35  -6.63  -4.50  -453.124070    3      1      
iter:  13  22:37:45  -6.77  -4.48  -453.124633    3      1      
iter:  14  22:40:57  -6.72  -4.72  -453.124511    2      1      
iter:  15  22:44:06  -6.59  -5.03  -453.124480    2      1      
iter:  16  22:47:09  -7.26  -5.11  -453.124488    2      1      
iter:  17  22:50:06  -7.89  -5.18  -453.124505    2      1      

Converged after 17 iterations.

Dipole moment: (-61.818822, -34.785871, -0.989705) |e|*Ang

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

Kinetic:       +808.168089
Potential:     -765.242231
External:        +0.000000
XC:            -515.107338
Entropy (-ST):   -0.554690
Local:          +19.334320
--------------------------
Free energy:   -453.401850
Extrapolated:  -453.124505

Fermi level: -7.34117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46662    0.17291
  0   319     -7.45139    0.16682
  0   320     -7.33035    0.10511
  0   321     -7.19338    0.04128

  1   318     -7.47668    0.35332
  1   319     -7.45469    0.33636
  1   320     -7.33024    0.21010
  1   321     -6.85657    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34240
  1 Sn   -0.00000    0.00682   -2.22545
  2 Sn   -0.00000    0.01060    1.65083
  3 O    -2.39024   -0.00256   -0.77467
  4 O     2.39024   -0.00256   -0.77467
  5 O     0.00000   -0.00893   -0.17380
  6 O     0.00000   -0.00470    0.11994
  7 Sn   -0.00000    0.02824    0.97758
  8 Sn   -0.00000    0.02312    0.61898
  9 O    -0.90339    0.02993   -0.07876
 10 O     0.90339    0.02993   -0.07876
 11 O     0.00000   -0.01663   -0.44680
 12 O     0.00000   -0.00362    0.00238
 13 Sn    0.00000    0.00019   -0.01002
 14 Sn    0.00000   -0.00005   -0.02223
 15 O     0.00514   -0.00912   -0.00496
 16 O    -0.00514   -0.00912   -0.00496
 17 O     0.00000   -0.00665    0.04560
 18 O    -0.00000    0.01595   -0.01848
 19 Sn    0.00000   -0.01331    0.06412
 20 Sn    0.00000   -0.01801    0.56476
 21 O    -0.04292    0.01185   -0.00241
 22 O     0.04292    0.01185   -0.00241
 23 O    -0.00000    0.03288   -0.04322
 24 O    -0.00000    0.00041    1.30644
 25 Sn    0.00000   -0.01739   -2.18638
 26 Sn    0.00000   -0.00325    1.59947
 27 O    -2.41254   -0.02038   -0.79232
 28 O     2.41254   -0.02038   -0.79232
 29 O    -0.00000    0.00726   -0.21062
 30 O    -0.00000    0.01196    0.18600
 31 Sn    0.00000   -0.04188    0.98813
 32 Sn    0.00000   -0.12367    0.39037
 33 O    -0.95777   -0.03516   -0.08785
 34 O     0.95777   -0.03516   -0.08785
 35 O     0.00000   -0.04269   -0.65193
 36 O    -0.00000    0.00770    0.03979
 37 Sn    0.00000   -0.00724   -0.02348
 38 Sn    0.00000   -0.03180    0.00161
 39 O     0.01965    0.00165    0.01536
 40 O    -0.01965    0.00165    0.01536
 41 O     0.00000   -0.00929    0.03843
 42 O    -0.00000    0.00918   -0.04204
 43 Sn   -0.00000    0.01630    0.09490
 44 Sn   -0.00000    0.01478   -0.30215
 45 O    -0.05932   -0.02213    0.09682
 46 O     0.05932   -0.02213    0.09682
 47 O     0.00000   -0.01447   -0.06405
 48 O     0.00000   -0.00243    1.34670
 49 Sn   -0.00000    0.01054   -2.19501
 50 Sn    0.00000   -0.00721    1.63671
 51 O    -2.41232    0.02303   -0.78993
 52 O     2.41232    0.02303   -0.78993
 53 O    -0.00000    0.00077   -0.15741
 54 O     0.00000   -0.00712    0.13783
 55 Sn   -0.00000    0.01477    0.98097
 56 Sn   -0.00000    0.08673    0.39342
 57 O    -0.98797   -0.01407   -0.03098
 58 O     0.98797   -0.01407   -0.03098
 59 O    -0.00000    0.02184   -0.54710
 60 O     0.00000   -0.02612    0.04860
 61 Sn   -0.00000    0.02759   -0.03404
 62 Sn   -0.00000    0.02184   -0.01174
 63 O     0.00974    0.00876    0.00010
 64 O    -0.00974    0.00876    0.00010
 65 O     0.00000   -0.00966    0.00207
 66 O     0.00000   -0.01986   -0.03782
 67 Sn    0.00000   -0.01802    0.07570
 68 Sn   -0.00000    0.05574    0.04853
 69 O    -0.03325   -0.06392    0.05352
 70 O     0.03325   -0.06392    0.05352
 71 O     0.00000   -0.00886   -0.04355
 72 O    -0.00000    0.05698   -0.58479
 73 N     0.00000   -0.08998    0.05091
 74 N    -0.00000    0.11219    0.03242

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         
          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    1.579303   24.478816    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.386818   28.698037    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.490074   28.738124    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:07  -3.50   +inf  -453.138949    3      1      
iter:   2  22:59:23  -4.13  -3.43  -453.121357    4      1      
iter:   3  23:02:37  -4.49  -3.06  -453.127340    4      1      
iter:   4  23:05:50  -5.15  -4.01  -453.126215    3      1      
iter:   5  23:09:01  -5.06  -4.19  -453.126029    2      1      
iter:   6  23:12:12  -5.34  -4.19  -453.126566    3      1      
iter:   7  23:15:24  -5.98  -4.53  -453.126506    3      1      
iter:   8  23:18:33  -6.37  -4.68  -453.126553    3      1      
iter:   9  23:21:44  -6.44  -4.86  -453.126259    3      1      
iter:  10  23:24:55  -6.73  -4.74  -453.126354    3      1      
iter:  11  23:28:06  -7.06  -5.02  -453.126515    2      1      
iter:  12  23:31:14  -7.68  -5.09  -453.126446    2      1      

Converged after 12 iterations.

Dipole moment: (-61.818672, -34.984795, -0.989307) |e|*Ang

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

Kinetic:       +808.341792
Potential:     -765.387361
External:        +0.000000
XC:            -515.136617
Entropy (-ST):   -0.554840
Local:          +19.333160
--------------------------
Free energy:   -453.403865
Extrapolated:  -453.126446

Fermi level: -7.34060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46581    0.17281
  0   319     -7.45091    0.16685
  0   320     -7.32985    0.10514
  0   321     -7.19276    0.04126

  1   318     -7.47593    0.35319
  1   319     -7.45423    0.33644
  1   320     -7.32974    0.21017
  1   321     -6.85597    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34269
  1 Sn   -0.00000    0.00682   -2.22430
  2 Sn   -0.00000    0.01060    1.65252
  3 O    -2.39027   -0.00256   -0.77444
  4 O     2.39027   -0.00256   -0.77444
  5 O     0.00000   -0.00894   -0.17403
  6 O     0.00000   -0.00470    0.11962
  7 Sn   -0.00000    0.02823    0.97782
  8 Sn   -0.00000    0.02311    0.61909
  9 O    -0.90338    0.02993   -0.07879
 10 O     0.90338    0.02993   -0.07879
 11 O     0.00000   -0.01663   -0.44686
 12 O     0.00000   -0.00362    0.00232
 13 Sn    0.00000    0.00005   -0.00961
 14 Sn    0.00000   -0.00006   -0.02204
 15 O     0.00505   -0.00915   -0.00489
 16 O    -0.00505   -0.00915   -0.00489
 17 O     0.00000   -0.00650    0.04559
 18 O    -0.00000    0.01590   -0.01786
 19 Sn    0.00000   -0.01356    0.06074
 20 Sn    0.00000   -0.01849    0.52686
 21 O    -0.04129    0.00987   -0.00333
 22 O     0.04129    0.00987   -0.00333
 23 O    -0.00000    0.03306   -0.04451
 24 O    -0.00000    0.00041    1.30673
 25 Sn    0.00000   -0.01739   -2.18523
 26 Sn    0.00000   -0.00325    1.60117
 27 O    -2.41256   -0.02038   -0.79208
 28 O     2.41256   -0.02038   -0.79208
 29 O    -0.00000    0.00726   -0.21085
 30 O    -0.00000    0.01196    0.18569
 31 Sn    0.00000   -0.04187    0.98836
 32 Sn    0.00000   -0.12367    0.39050
 33 O    -0.95776   -0.03515   -0.08788
 34 O     0.95776   -0.03515   -0.08788
 35 O     0.00000   -0.04269   -0.65199
 36 O    -0.00000    0.00770    0.03975
 37 Sn    0.00000   -0.00714   -0.02298
 38 Sn    0.00000   -0.03184    0.00168
 39 O     0.01953    0.00170    0.01545
 40 O    -0.01953    0.00170    0.01545
 41 O     0.00000   -0.00917    0.03834
 42 O    -0.00000    0.00942   -0.04161
 43 Sn   -0.00000    0.01658    0.09237
 44 Sn   -0.00000    0.01345   -0.30428
 45 O    -0.05680   -0.01892    0.09430
 46 O     0.05680   -0.01892    0.09430
 47 O     0.00000   -0.01427   -0.06533
 48 O     0.00000   -0.00243    1.34699
 49 Sn   -0.00000    0.01054   -2.19386
 50 Sn    0.00000   -0.00721    1.63841
 51 O    -2.41235    0.02303   -0.78969
 52 O     2.41235    0.02303   -0.78969
 53 O    -0.00000    0.00077   -0.15765
 54 O     0.00000   -0.00711    0.13751
 55 Sn   -0.00000    0.01477    0.98118
 56 Sn   -0.00000    0.08673    0.39356
 57 O    -0.98797   -0.01407   -0.03102
 58 O     0.98797   -0.01407   -0.03102
 59 O    -0.00000    0.02183   -0.54717
 60 O     0.00000   -0.02613    0.04855
 61 Sn   -0.00000    0.02764   -0.03366
 62 Sn   -0.00000    0.02189   -0.01151
 63 O     0.00962    0.00873    0.00023
 64 O    -0.00962    0.00873    0.00023
 65 O     0.00000   -0.00984    0.00207
 66 O     0.00000   -0.02008   -0.03721
 67 Sn    0.00000   -0.01795    0.07285
 68 Sn   -0.00000    0.05627    0.04546
 69 O    -0.03300   -0.06398    0.05296
 70 O     0.03300   -0.06398    0.05296
 71 O     0.00000   -0.00916   -0.04492
 72 O    -0.00000    0.03864   -0.54529
 73 N     0.00000   -0.09583    0.01375
 74 N    -0.00000    0.13353   -0.02356

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         
          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    1.576170   24.467732    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.392729   28.702522    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.496638   28.743760    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.35   +inf  -453.183491    4      1      
iter:   2  23:46:21  -3.49  -2.99  -453.211431    5      1      
iter:   3  23:49:33  -3.83  -2.65  -453.141846    4      1      
iter:   4  23:52:43  -4.62  -3.32  -453.133183    3      1      
iter:   5  23:55:56  -4.78  -3.66  -453.131502    3      1      
iter:   6  23:59:06  -5.10  -4.00  -453.132259    2      1      
iter:   7  00:02:18  -5.31  -3.99  -453.132276    3      1      
iter:   8  00:05:29  -5.80  -4.23  -453.132134    3      1      
iter:   9  00:08:39  -5.90  -4.42  -453.131977    3      1      
iter:  10  00:11:51  -5.99  -4.69  -453.131725    3      1      
iter:  11  00:15:02  -6.76  -4.67  -453.132115    2      1      
iter:  12  00:18:13  -6.77  -4.72  -453.131883    3      1      
iter:  13  00:21:23  -7.27  -4.94  -453.131869    2      1      
iter:  14  00:24:35  -7.01  -5.00  -453.131993    2      1      
iter:  15  00:27:46  -7.47  -5.05  -453.131866    2      1      

Converged after 15 iterations.

Dipole moment: (-61.818214, -34.813065, -0.989021) |e|*Ang

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

Kinetic:       +808.694091
Potential:     -765.681043
External:        +0.000000
XC:            -515.196186
Entropy (-ST):   -0.555393
Local:          +19.328968
--------------------------
Free energy:   -453.409562
Extrapolated:  -453.131866

Fermi level: -7.34079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46526    0.17253
  0   319     -7.45154    0.16704
  0   320     -7.33030    0.10529
  0   321     -7.19280    0.04121

  1   318     -7.47537    0.35264
  1   319     -7.45493    0.33686
  1   320     -7.33021    0.21047
  1   321     -6.85604    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34235
  1 Sn   -0.00000    0.00682   -2.22504
  2 Sn   -0.00000    0.01060    1.65166
  3 O    -2.39027   -0.00256   -0.77461
  4 O     2.39027   -0.00256   -0.77461
  5 O     0.00000   -0.00894   -0.17406
  6 O     0.00000   -0.00470    0.11959
  7 Sn   -0.00000    0.02829    0.97765
  8 Sn   -0.00000    0.02312    0.61941
  9 O    -0.90328    0.02992   -0.07896
 10 O     0.90328    0.02992   -0.07896
 11 O     0.00000   -0.01665   -0.44706
 12 O     0.00000   -0.00365    0.00158
 13 Sn    0.00000   -0.00050   -0.00790
 14 Sn    0.00000    0.00001   -0.02152
 15 O     0.00486   -0.00911   -0.00502
 16 O    -0.00486   -0.00911   -0.00502
 17 O     0.00000   -0.00669    0.04592
 18 O    -0.00000    0.01566   -0.01806
 19 Sn    0.00000   -0.01161    0.06035
 20 Sn    0.00000   -0.01081    0.41346
 21 O    -0.03439    0.00120   -0.00985
 22 O     0.03439    0.00120   -0.00985
 23 O    -0.00000    0.03358   -0.04440
 24 O    -0.00000    0.00041    1.30639
 25 Sn    0.00000   -0.01738   -2.18596
 26 Sn    0.00000   -0.00325    1.60030
 27 O    -2.41256   -0.02038   -0.79226
 28 O     2.41256   -0.02038   -0.79226
 29 O    -0.00000    0.00726   -0.21091
 30 O    -0.00000    0.01197    0.18563
 31 Sn    0.00000   -0.04192    0.98820
 32 Sn    0.00000   -0.12368    0.39096
 33 O    -0.95766   -0.03515   -0.08805
 34 O     0.95766   -0.03515   -0.08805
 35 O     0.00000   -0.04266   -0.65216
 36 O    -0.00000    0.00769    0.03905
 37 Sn    0.00000   -0.00647   -0.02103
 38 Sn    0.00000   -0.03186    0.00198
 39 O     0.01936    0.00156    0.01522
 40 O    -0.01936    0.00156    0.01522
 41 O     0.00000   -0.00886    0.03638
 42 O    -0.00000    0.01047   -0.04266
 43 Sn   -0.00000    0.01452    0.09262
 44 Sn   -0.00000    0.00748   -0.30032
 45 O    -0.05313   -0.01277    0.09172
 46 O     0.05313   -0.01277    0.09172
 47 O     0.00000   -0.01380   -0.06280
 48 O     0.00000   -0.00245    1.34665
 49 Sn   -0.00000    0.01054   -2.19460
 50 Sn    0.00000   -0.00721    1.63753
 51 O    -2.41235    0.02303   -0.78986
 52 O     2.41235    0.02303   -0.78986
 53 O    -0.00000    0.00078   -0.15770
 54 O     0.00000   -0.00712    0.13746
 55 Sn   -0.00000    0.01476    0.98104
 56 Sn   -0.00000    0.08673    0.39398
 57 O    -0.98787   -0.01406   -0.03117
 58 O     0.98787   -0.01406   -0.03117
 59 O    -0.00000    0.02182   -0.54731
 60 O     0.00000   -0.02608    0.04794
 61 Sn   -0.00000    0.02748   -0.03247
 62 Sn   -0.00000    0.02184   -0.01170
 63 O     0.00944    0.00884    0.00002
 64 O    -0.00944    0.00884    0.00002
 65 O     0.00000   -0.00987    0.00033
 66 O     0.00000   -0.02074   -0.03826
 67 Sn    0.00000   -0.01814    0.07221
 68 Sn   -0.00000    0.06053    0.04851
 69 O    -0.03206   -0.06397    0.05292
 70 O     0.03206   -0.06397    0.05292
 71 O     0.00000   -0.01010   -0.04284
 72 O    -0.00000    0.06189   -0.38468
 73 N     0.00000   -0.04015    0.02450
 74 N    -0.00000    0.04123    0.00785

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         
          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    1.576344   24.459191    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.394294   28.701527    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.499065   28.745507    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.84   +inf  -453.170098    4      1      
iter:   2  00:49:03  -3.73  -3.11  -453.172306    5      1      
iter:   3  00:52:15  -3.99  -2.75  -453.140334    4      1      
iter:   4  00:55:27  -4.87  -3.51  -453.135053    3      1      
iter:   5  00:58:36  -5.11  -3.88  -453.134161    3      1      
iter:   6  01:01:49  -5.48  -4.25  -453.134363    3      1      
iter:   7  01:05:00  -5.58  -4.22  -453.134873    3      1      
iter:   8  01:08:10  -5.94  -4.39  -453.134669    3      1      
iter:   9  01:11:22  -6.10  -4.55  -453.134449    3      1      
iter:  10  01:14:34  -6.41  -4.83  -453.134267    3      1      
iter:  11  01:17:43  -7.40  -4.84  -453.134398    2      1      
iter:  12  01:20:52  -7.19  -4.94  -453.134338    3      1      
iter:  13  01:24:03  -7.43  -5.13  -453.134342    2      1      

Converged after 13 iterations.

Dipole moment: (-61.817915, -34.766497, -0.987145) |e|*Ang

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

Kinetic:       +808.903163
Potential:     -765.852879
External:        +0.000000
XC:            -515.232288
Entropy (-ST):   -0.555867
Local:          +19.325596
--------------------------
Free energy:   -453.412275
Extrapolated:  -453.134342

Fermi level: -7.33935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46308    0.17224
  0   319     -7.45039    0.16716
  0   320     -7.32921    0.10548
  0   321     -7.19115    0.04114

  1   318     -7.47331    0.35219
  1   319     -7.45383    0.33714
  1   320     -7.32912    0.21086
  1   321     -6.85442    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34220
  1 Sn   -0.00000    0.00682   -2.22440
  2 Sn   -0.00000    0.01060    1.65201
  3 O    -2.39028   -0.00256   -0.77467
  4 O     2.39028   -0.00256   -0.77467
  5 O     0.00000   -0.00894   -0.17436
  6 O     0.00000   -0.00470    0.11920
  7 Sn   -0.00000    0.02827    0.97818
  8 Sn   -0.00000    0.02312    0.61980
  9 O    -0.90328    0.02990   -0.07917
 10 O     0.90328    0.02990   -0.07917
 11 O     0.00000   -0.01665   -0.44756
 12 O     0.00000   -0.00366    0.00100
 13 Sn    0.00000   -0.00048   -0.00692
 14 Sn   -0.00000    0.00004   -0.02052
 15 O     0.00459   -0.00925   -0.00534
 16 O    -0.00459   -0.00925   -0.00534
 17 O     0.00000   -0.00668    0.04499
 18 O    -0.00000    0.01559   -0.01813
 19 Sn    0.00000   -0.01226    0.05925
 20 Sn    0.00000   -0.00848    0.32193
 21 O    -0.02701   -0.00869   -0.01458
 22 O     0.02701   -0.00869   -0.01458
 23 O    -0.00000    0.03358   -0.04189
 24 O    -0.00000    0.00041    1.30624
 25 Sn    0.00000   -0.01739   -2.18532
 26 Sn    0.00000   -0.00326    1.60066
 27 O    -2.41258   -0.02038   -0.79233
 28 O     2.41258   -0.02038   -0.79233
 29 O    -0.00000    0.00726   -0.21120
 30 O    -0.00000    0.01197    0.18528
 31 Sn    0.00000   -0.04190    0.98871
 32 Sn    0.00000   -0.12370    0.39137
 33 O    -0.95765   -0.03513   -0.08827
 34 O     0.95765   -0.03513   -0.08827
 35 O     0.00000   -0.04262   -0.65267
 36 O    -0.00000    0.00773    0.03851
 37 Sn    0.00000   -0.00645   -0.01992
 38 Sn    0.00000   -0.03211    0.00283
 39 O     0.01908    0.00168    0.01489
 40 O    -0.01908    0.00168    0.01489
 41 O     0.00000   -0.00844    0.03502
 42 O    -0.00000    0.01126   -0.04287
 43 Sn   -0.00000    0.01534    0.09125
 44 Sn   -0.00000    0.00477   -0.29998
 45 O    -0.04623   -0.00327    0.08704
 46 O     0.04623   -0.00327    0.08704
 47 O     0.00000   -0.01310   -0.06092
 48 O     0.00000   -0.00244    1.34650
 49 Sn   -0.00000    0.01054   -2.19396
 50 Sn    0.00000   -0.00721    1.63790
 51 O    -2.41237    0.02303   -0.78993
 52 O     2.41237    0.02303   -0.78993
 53 O    -0.00000    0.00077   -0.15799
 54 O     0.00000   -0.00711    0.13711
 55 Sn   -0.00000    0.01475    0.98145
 56 Sn   -0.00000    0.08675    0.39438
 57 O    -0.98786   -0.01406   -0.03140
 58 O     0.98786   -0.01406   -0.03140
 59 O    -0.00000    0.02179   -0.54781
 60 O     0.00000   -0.02612    0.04744
 61 Sn   -0.00000    0.02743   -0.03183
 62 Sn   -0.00000    0.02208   -0.01098
 63 O     0.00911    0.00885   -0.00025
 64 O    -0.00911    0.00885   -0.00025
 65 O     0.00000   -0.01023   -0.00093
 66 O     0.00000   -0.02140   -0.03846
 67 Sn    0.00000   -0.01827    0.07154
 68 Sn   -0.00000    0.06281    0.04913
 69 O    -0.03153   -0.06402    0.05294
 70 O     0.03153   -0.06402    0.05294
 71 O     0.00000   -0.01078   -0.04096
 72 O    -0.00000    0.06088   -0.26003
 73 N    -0.00000    0.07486    0.04744
 74 N     0.00000   -0.11400    0.00611

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         
          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    1.578096   24.442422    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.397219   28.701650    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.501828   28.747964    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:31:34  -3.30   +inf  -453.244995    4      1      
iter:   2  01:34:49  -3.11  -2.79  -453.356945    6      1      
iter:   3  01:38:04  -3.48  -2.53  -453.164408    4      1      
iter:   4  01:41:18  -4.10  -2.99  -453.139181    4      1      
iter:   5  01:44:30  -4.34  -3.36  -453.134661    3      1      
iter:   6  01:47:41  -4.75  -3.78  -453.136161    3      1      
iter:   7  01:50:53  -5.29  -3.96  -453.136184    3      1      
iter:   8  01:54:04  -5.27  -3.86  -453.135550    3      1      
iter:   9  01:57:17  -5.41  -4.31  -453.136160    3      1      
iter:  10  02:00:28  -5.67  -4.31  -453.135807    2      1      
iter:  11  02:03:40  -6.36  -4.53  -453.135797    2      1      
iter:  12  02:06:51  -6.33  -4.59  -453.135725    3      1      
iter:  13  02:10:03  -6.78  -4.87  -453.135726    2      1      
iter:  14  02:13:13  -7.09  -4.88  -453.135727    2      1      
iter:  15  02:16:24  -7.03  -5.06  -453.135716    2      1      
iter:  16  02:19:33  -7.44  -5.26  -453.135739    2      1      

Converged after 16 iterations.

Dipole moment: (-61.817179, -34.679422, -0.989644) |e|*Ang

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

Kinetic:       +809.708580
Potential:     -766.522250
External:        +0.000000
XC:            -515.368748
Entropy (-ST):   -0.556726
Local:          +19.325042
--------------------------
Free energy:   -453.414102
Extrapolated:  -453.135739

Fermi level: -7.34137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46379    0.17173
  0   319     -7.45302    0.16741
  0   320     -7.33170    0.10575
  0   321     -7.19291    0.04105

  1   318     -7.47412    0.35130
  1   319     -7.45658    0.33773
  1   320     -7.33162    0.21140
  1   321     -6.85623    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34224
  1 Sn   -0.00000    0.00681   -2.22452
  2 Sn   -0.00000    0.01060    1.65208
  3 O    -2.39054   -0.00256   -0.77531
  4 O     2.39054   -0.00256   -0.77531
  5 O     0.00000   -0.00894   -0.17498
  6 O     0.00000   -0.00470    0.11857
  7 Sn   -0.00000    0.02834    0.97849
  8 Sn   -0.00000    0.02313    0.62065
  9 O    -0.90327    0.02991   -0.07944
 10 O     0.90327    0.02991   -0.07944
 11 O     0.00000   -0.01666   -0.44791
 12 O     0.00000   -0.00367    0.00039
 13 Sn    0.00000   -0.00104   -0.00479
 14 Sn   -0.00000    0.00012   -0.02012
 15 O     0.00417   -0.00920   -0.00540
 16 O    -0.00417   -0.00920   -0.00540
 17 O     0.00000   -0.00678    0.04454
 18 O    -0.00000    0.01533   -0.01832
 19 Sn    0.00000   -0.01121    0.05739
 20 Sn    0.00000   -0.00267    0.11966
 21 O    -0.01766   -0.02238   -0.02071
 22 O     0.01766   -0.02238   -0.02071
 23 O    -0.00000    0.03350   -0.04182
 24 O    -0.00000    0.00041    1.30628
 25 Sn    0.00000   -0.01738   -2.18545
 26 Sn    0.00000   -0.00325    1.60071
 27 O    -2.41283   -0.02038   -0.79296
 28 O     2.41283   -0.02038   -0.79296
 29 O    -0.00000    0.00726   -0.21183
 30 O    -0.00000    0.01197    0.18462
 31 Sn    0.00000   -0.04196    0.98904
 32 Sn    0.00000   -0.12370    0.39231
 33 O    -0.95764   -0.03516   -0.08855
 34 O     0.95764   -0.03516   -0.08855
 35 O     0.00000   -0.04261   -0.65294
 36 O    -0.00000    0.00773    0.03763
 37 Sn    0.00000   -0.00577   -0.01757
 38 Sn    0.00000   -0.03212    0.00298
 39 O     0.01866    0.00158    0.01480
 40 O    -0.01866    0.00158    0.01480
 41 O     0.00000   -0.00783    0.03260
 42 O    -0.00000    0.01260   -0.04314
 43 Sn   -0.00000    0.01449    0.08938
 44 Sn    0.00000   -0.00309   -0.29656
 45 O    -0.03633    0.01063    0.08027
 46 O     0.03633    0.01063    0.08027
 47 O     0.00000   -0.01175   -0.05916
 48 O     0.00000   -0.00243    1.34654
 49 Sn   -0.00000    0.01053   -2.19409
 50 Sn    0.00000   -0.00721    1.63794
 51 O    -2.41262    0.02303   -0.79057
 52 O     2.41262    0.02303   -0.79057
 53 O    -0.00000    0.00078   -0.15861
 54 O     0.00000   -0.00712    0.13645
 55 Sn   -0.00000    0.01475    0.98184
 56 Sn   -0.00000    0.08673    0.39528
 57 O    -0.98784   -0.01405   -0.03166
 58 O     0.98784   -0.01405   -0.03166
 59 O    -0.00000    0.02179   -0.54808
 60 O     0.00000   -0.02611    0.04665
 61 Sn   -0.00000    0.02731   -0.02974
 62 Sn   -0.00000    0.02201   -0.01103
 63 O     0.00868    0.00891   -0.00014
 64 O    -0.00868    0.00891   -0.00014
 65 O     0.00000   -0.01064   -0.00303
 66 O     0.00000   -0.02241   -0.03869
 67 Sn    0.00000   -0.01844    0.06905
 68 Sn   -0.00000    0.06918    0.05215
 69 O    -0.03024   -0.06392    0.05345
 70 O     0.03024   -0.06392    0.05345
 71 O     0.00000   -0.01202   -0.03927
 72 O    -0.00000    0.04615    0.01782
 73 N    -0.00000    0.04505    0.04272
 74 N     0.00000   -0.12410   -0.01813

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         
          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    1.577131   24.431946    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.405828   28.698655    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.509417   28.751128    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:26  -3.29   +inf  -453.192899    4      1      
iter:   2  02:33:41  -3.41  -2.95  -453.231257    5      1      
iter:   3  02:36:52  -3.73  -2.63  -453.145581    4      1      
iter:   4  02:40:02  -4.45  -3.25  -453.135010    4      1      
iter:   5  02:43:14  -4.64  -3.60  -453.133060    3      1      
iter:   6  02:46:26  -4.96  -3.92  -453.134218    3      1      
iter:   7  02:49:38  -5.20  -3.97  -453.134195    3      1      
iter:   8  02:52:50  -5.84  -4.17  -453.134066    2      1      
iter:   9  02:56:01  -5.90  -4.37  -453.133953    3      1      
iter:  10  02:59:12  -6.05  -4.61  -453.133722    3      1      
iter:  11  03:02:22  -6.58  -4.60  -453.134239    3      1      
iter:  12  03:05:33  -6.53  -4.61  -453.133916    3      1      
iter:  13  03:08:42  -7.06  -4.82  -453.133934    2      1      
iter:  14  03:11:53  -6.81  -4.88  -453.133982    2      1      
iter:  15  03:15:03  -7.56  -5.10  -453.133896    2      1      

Converged after 15 iterations.

Dipole moment: (-61.816756, -34.441218, -0.990098) |e|*Ang

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

Kinetic:       +810.347717
Potential:     -767.045985
External:        +0.000000
XC:            -515.481605
Entropy (-ST):   -0.557343
Local:          +19.324648
--------------------------
Free energy:   -453.412568
Extrapolated:  -453.133896

Fermi level: -7.34173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46340    0.17144
  0   319     -7.45378    0.16757
  0   320     -7.33248    0.10598
  0   321     -7.19305    0.04098

  1   318     -7.47378    0.35078
  1   319     -7.45740    0.33810
  1   320     -7.33241    0.21187
  1   321     -6.85643    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34186
  1 Sn   -0.00000    0.00681   -2.22407
  2 Sn   -0.00000    0.01060    1.65266
  3 O    -2.39030   -0.00256   -0.77523
  4 O     2.39030   -0.00256   -0.77523
  5 O     0.00000   -0.00894   -0.17510
  6 O     0.00000   -0.00471    0.11846
  7 Sn   -0.00000    0.02834    0.97880
  8 Sn   -0.00000    0.02313    0.62116
  9 O    -0.90319    0.02991   -0.07955
 10 O     0.90319    0.02991   -0.07955
 11 O     0.00000   -0.01667   -0.44817
 12 O     0.00000   -0.00369   -0.00005
 13 Sn    0.00000   -0.00112   -0.00388
 14 Sn   -0.00000    0.00018   -0.01989
 15 O     0.00394   -0.00931   -0.00583
 16 O    -0.00394   -0.00931   -0.00583
 17 O     0.00000   -0.00692    0.04316
 18 O    -0.00000    0.01517   -0.01910
 19 Sn    0.00000   -0.01240    0.05600
 20 Sn   -0.00000    0.00246   -0.01659
 21 O    -0.00923   -0.03422   -0.02657
 22 O     0.00923   -0.03422   -0.02657
 23 O    -0.00000    0.03347   -0.04072
 24 O    -0.00000    0.00041    1.30590
 25 Sn    0.00000   -0.01738   -2.18500
 26 Sn    0.00000   -0.00325    1.60131
 27 O    -2.41259   -0.02038   -0.79288
 28 O     2.41259   -0.02038   -0.79288
 29 O    -0.00000    0.00726   -0.21194
 30 O    -0.00000    0.01197    0.18453
 31 Sn    0.00000   -0.04195    0.98935
 32 Sn    0.00000   -0.12371    0.39283
 33 O    -0.95755   -0.03516   -0.08866
 34 O     0.95755   -0.03516   -0.08866
 35 O     0.00000   -0.04259   -0.65318
 36 O    -0.00000    0.00774    0.03703
 37 Sn    0.00000   -0.00555   -0.01654
 38 Sn    0.00000   -0.03226    0.00326
 39 O     0.01843    0.00164    0.01432
 40 O    -0.01843    0.00164    0.01432
 41 O     0.00000   -0.00729    0.03081
 42 O    -0.00000    0.01343   -0.04353
 43 Sn   -0.00000    0.01572    0.08751
 44 Sn    0.00000   -0.00656   -0.29560
 45 O    -0.02899    0.02123    0.07560
 46 O     0.02899    0.02123    0.07560
 47 O     0.00000   -0.01084   -0.05813
 48 O     0.00000   -0.00244    1.34616
 49 Sn   -0.00000    0.01053   -2.19363
 50 Sn    0.00000   -0.00721    1.63853
 51 O    -2.41238    0.02303   -0.79048
 52 O     2.41238    0.02303   -0.79048
 53 O    -0.00000    0.00078   -0.15873
 54 O     0.00000   -0.00711    0.13637
 55 Sn   -0.00000    0.01474    0.98211
 56 Sn   -0.00000    0.08673    0.39577
 57 O    -0.98775   -0.01405   -0.03178
 58 O     0.98775   -0.01405   -0.03178
 59 O    -0.00000    0.02179   -0.54831
 60 O     0.00000   -0.02610    0.04611
 61 Sn   -0.00000    0.02716   -0.02876
 62 Sn   -0.00000    0.02208   -0.01104
 63 O     0.00842    0.00897   -0.00046
 64 O    -0.00842    0.00897   -0.00046
 65 O     0.00000   -0.01098   -0.00459
 66 O     0.00000   -0.02298   -0.03903
 67 Sn    0.00000   -0.01850    0.06788
 68 Sn   -0.00000    0.07180    0.05356
 69 O    -0.02970   -0.06378    0.05373
 70 O     0.02970   -0.06378    0.05373
 71 O     0.00000   -0.01290   -0.03851
 72 O    -0.00000    0.05738    0.11019
 73 N     0.00000   -0.00553    0.01992
 74 N     0.00000   -0.07689   -0.01439

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         
          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    1.575264   24.424145    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.416528   28.694401    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.518859   28.754805    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:26:07  -3.20   +inf  -453.175781    4      1      
iter:   2  03:29:19  -3.54  -3.04  -453.189248    5      1      
iter:   3  03:32:30  -3.83  -2.70  -453.139220    4      1      
iter:   4  03:35:43  -4.58  -3.39  -453.132943    3      1      
iter:   5  03:38:54  -4.74  -3.71  -453.131376    3      1      
iter:   6  03:42:06  -4.97  -3.92  -453.132349    3      1      
iter:   7  03:45:18  -5.21  -4.02  -453.132365    3      1      
iter:   8  03:48:28  -5.82  -4.30  -453.132338    2      1      
iter:   9  03:51:40  -6.03  -4.41  -453.132075    3      1      
iter:  10  03:54:53  -6.10  -4.59  -453.131772    3      1      
iter:  11  03:58:04  -6.58  -4.56  -453.132672    3      1      
iter:  12  04:01:15  -6.53  -4.52  -453.132181    3      1      
iter:  13  04:04:24  -6.76  -4.78  -453.132185    2      1      
iter:  14  04:07:35  -7.00  -4.95  -453.132188    2      1      
iter:  15  04:10:47  -7.52  -5.06  -453.132158    2      1      

Converged after 15 iterations.

Dipole moment: (-61.816446, -34.153199, -0.990368) |e|*Ang

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

Kinetic:       +810.888193
Potential:     -767.487856
External:        +0.000000
XC:            -515.577094
Entropy (-ST):   -0.557747
Local:          +19.323471
--------------------------
Free energy:   -453.411032
Extrapolated:  -453.132158

Fermi level: -7.34179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46278    0.17117
  0   319     -7.45407    0.16767
  0   320     -7.33290    0.10618
  0   321     -7.19293    0.04092

  1   318     -7.47326    0.35035
  1   319     -7.45774    0.33833
  1   320     -7.33283    0.21227
  1   321     -6.85633    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34220
  1 Sn   -0.00000    0.00682   -2.22321
  2 Sn   -0.00000    0.01060    1.65373
  3 O    -2.39026   -0.00256   -0.77525
  4 O     2.39026   -0.00256   -0.77525
  5 O     0.00000   -0.00894   -0.17563
  6 O     0.00000   -0.00471    0.11797
  7 Sn   -0.00000    0.02834    0.97937
  8 Sn   -0.00000    0.02314    0.62163
  9 O    -0.90324    0.02991   -0.07965
 10 O     0.90324    0.02991   -0.07965
 11 O     0.00000   -0.01667   -0.44853
 12 O     0.00000   -0.00370   -0.00025
 13 Sn    0.00000   -0.00109   -0.00328
 14 Sn   -0.00000    0.00023   -0.01941
 15 O     0.00370   -0.00941   -0.00595
 16 O    -0.00370   -0.00941   -0.00595
 17 O     0.00000   -0.00703    0.04261
 18 O    -0.00000    0.01505   -0.01902
 19 Sn    0.00000   -0.01318    0.05397
 20 Sn   -0.00000    0.00716   -0.12233
 21 O    -0.00203   -0.04360   -0.03170
 22 O     0.00203   -0.04360   -0.03170
 23 O    -0.00000    0.03365   -0.04008
 24 O    -0.00000    0.00041    1.30623
 25 Sn    0.00000   -0.01738   -2.18413
 26 Sn    0.00000   -0.00326    1.60238
 27 O    -2.41256   -0.02038   -0.79289
 28 O     2.41256   -0.02038   -0.79289
 29 O    -0.00000    0.00726   -0.21246
 30 O    -0.00000    0.01196    0.18406
 31 Sn    0.00000   -0.04195    0.98992
 32 Sn    0.00000   -0.12371    0.39329
 33 O    -0.95760   -0.03517   -0.08876
 34 O     0.95760   -0.03517   -0.08876
 35 O     0.00000   -0.04258   -0.65354
 36 O    -0.00000    0.00778    0.03667
 37 Sn    0.00000   -0.00546   -0.01583
 38 Sn    0.00000   -0.03241    0.00378
 39 O     0.01819    0.00169    0.01415
 40 O    -0.01819    0.00169    0.01415
 41 O     0.00000   -0.00688    0.02993
 42 O    -0.00000    0.01407   -0.04321
 43 Sn   -0.00000    0.01658    0.08518
 44 Sn    0.00000   -0.00904   -0.29677
 45 O    -0.02364    0.02901    0.07238
 46 O     0.02364    0.02901    0.07238
 47 O     0.00000   -0.01023   -0.05766
 48 O     0.00000   -0.00244    1.34650
 49 Sn   -0.00000    0.01054   -2.19277
 50 Sn    0.00000   -0.00721    1.63960
 51 O    -2.41234    0.02303   -0.79050
 52 O     2.41234    0.02303   -0.79050
 53 O    -0.00000    0.00078   -0.15925
 54 O     0.00000   -0.00711    0.13589
 55 Sn   -0.00000    0.01473    0.98264
 56 Sn   -0.00000    0.08673    0.39620
 57 O    -0.98780   -0.01404   -0.03189
 58 O     0.98780   -0.01404   -0.03189
 59 O    -0.00000    0.02178   -0.54866
 60 O     0.00000   -0.02613    0.04581
 61 Sn   -0.00000    0.02704   -0.02812
 62 Sn   -0.00000    0.02218   -0.01085
 63 O     0.00815    0.00903   -0.00049
 64 O    -0.00815    0.00903   -0.00049
 65 O     0.00000   -0.01124   -0.00532
 66 O     0.00000   -0.02340   -0.03870
 67 Sn    0.00000   -0.01863    0.06609
 68 Sn   -0.00000    0.07367    0.05292
 69 O    -0.02914   -0.06375    0.05352
 70 O     0.02914   -0.06375    0.05352
 71 O     0.00000   -0.01368   -0.03832
 72 O    -0.00000    0.04321    0.18600
 73 N     0.00000   -0.03507    0.00597
 74 N    -0.00000    0.03547    0.03008

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         
          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    1.571537   24.419606    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.430553   28.687903    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.531675   28.759742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:47  -3.00   +inf  -453.151025    3      1      
iter:   2  04:28:01  -3.70  -3.26  -453.135914    5      1      
iter:   3  04:31:14  -4.13  -2.92  -453.133291    4      1      
iter:   4  04:34:26  -4.72  -3.74  -453.131226    3      1      
iter:   5  04:37:37  -4.62  -3.92  -453.130706    2      1      
iter:   6  04:40:48  -4.83  -3.90  -453.131690    3      1      
iter:   7  04:43:59  -5.53  -4.27  -453.131536    3      1      
iter:   8  04:47:09  -6.04  -4.42  -453.131929    3      1      
iter:   9  04:50:20  -6.13  -4.45  -453.131299    3      1      
iter:  10  04:53:31  -6.10  -4.50  -453.131147    3      1      
iter:  11  04:56:43  -6.35  -4.64  -453.131732    3      1      
iter:  12  04:59:50  -6.91  -4.69  -453.131528    2      1      
iter:  13  05:03:01  -7.11  -4.88  -453.131525    2      1      
iter:  14  05:06:10  -7.64  -5.14  -453.131483    2      1      

Converged after 14 iterations.

Dipole moment: (-61.816260, -33.787833, -0.989902) |e|*Ang

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

Kinetic:       +811.204990
Potential:     -767.746127
External:        +0.000000
XC:            -515.632950
Entropy (-ST):   -0.558067
Local:          +19.321638
--------------------------
Free energy:   -453.410516
Extrapolated:  -453.131483

Fermi level: -7.34140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46204    0.17104
  0   319     -7.45393    0.16777
  0   320     -7.33273    0.10630
  0   321     -7.19258    0.04093

  1   318     -7.47249    0.35007
  1   319     -7.45762    0.33855
  1   320     -7.33267    0.21253
  1   321     -6.85603    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34184
  1 Sn   -0.00000    0.00681   -2.22297
  2 Sn   -0.00000    0.01060    1.65382
  3 O    -2.39015   -0.00256   -0.77489
  4 O     2.39015   -0.00256   -0.77489
  5 O     0.00000   -0.00894   -0.17535
  6 O     0.00000   -0.00471    0.11810
  7 Sn   -0.00000    0.02835    0.97947
  8 Sn   -0.00000    0.02314    0.62193
  9 O    -0.90318    0.02991   -0.07965
 10 O     0.90318    0.02991   -0.07965
 11 O     0.00000   -0.01668   -0.44854
 12 O     0.00000   -0.00372   -0.00041
 13 Sn    0.00000   -0.00107   -0.00282
 14 Sn   -0.00000    0.00029   -0.01933
 15 O     0.00363   -0.00948   -0.00609
 16 O    -0.00363   -0.00948   -0.00609
 17 O     0.00000   -0.00719    0.04200
 18 O    -0.00000    0.01496   -0.01956
 19 Sn    0.00000   -0.01331    0.05417
 20 Sn   -0.00000    0.01271   -0.18202
 21 O     0.00247   -0.04922   -0.03556
 22 O    -0.00247   -0.04922   -0.03556
 23 O    -0.00000    0.03389   -0.03964
 24 O    -0.00000    0.00041    1.30588
 25 Sn    0.00000   -0.01738   -2.18390
 26 Sn    0.00000   -0.00326    1.60247
 27 O    -2.41244   -0.02038   -0.79254
 28 O     2.41244   -0.02038   -0.79254
 29 O    -0.00000    0.00726   -0.21218
 30 O    -0.00000    0.01196    0.18419
 31 Sn    0.00000   -0.04195    0.99003
 32 Sn    0.00000   -0.12371    0.39361
 33 O    -0.95754   -0.03517   -0.08877
 34 O     0.95754   -0.03517   -0.08877
 35 O     0.00000   -0.04257   -0.65354
 36 O    -0.00000    0.00778    0.03642
 37 Sn    0.00000   -0.00536   -0.01526
 38 Sn    0.00000   -0.03248    0.00399
 39 O     0.01813    0.00168    0.01397
 40 O    -0.01813    0.00168    0.01397
 41 O     0.00000   -0.00660    0.02912
 42 O    -0.00000    0.01447   -0.04355
 43 Sn   -0.00000    0.01669    0.08487
 44 Sn    0.00000   -0.01067   -0.29612
 45 O    -0.02205    0.03213    0.07193
 46 O     0.02205    0.03213    0.07193
 47 O     0.00000   -0.01003   -0.05665
 48 O     0.00000   -0.00244    1.34614
 49 Sn   -0.00000    0.01054   -2.19253
 50 Sn    0.00000   -0.00721    1.63969
 51 O    -2.41223    0.02303   -0.79015
 52 O     2.41223    0.02303   -0.79015
 53 O    -0.00000    0.00078   -0.15897
 54 O     0.00000   -0.00710    0.13603
 55 Sn   -0.00000    0.01473    0.98275
 56 Sn   -0.00000    0.08672    0.39649
 57 O    -0.98774   -0.01404   -0.03189
 58 O     0.98774   -0.01404   -0.03189
 59 O    -0.00000    0.02178   -0.54865
 60 O     0.00000   -0.02612    0.04561
 61 Sn   -0.00000    0.02689   -0.02762
 62 Sn   -0.00000    0.02219   -0.01109
 63 O     0.00807    0.00910   -0.00057
 64 O    -0.00807    0.00910   -0.00057
 65 O     0.00000   -0.01131   -0.00601
 66 O     0.00000   -0.02360   -0.03910
 67 Sn    0.00000   -0.01878    0.06599
 68 Sn   -0.00000    0.07480    0.05430
 69 O    -0.02880   -0.06369    0.05363
 70 O     0.02880   -0.06369    0.05363
 71 O     0.00000   -0.01413   -0.03761
 72 O    -0.00000    0.04709    0.27015
 73 N     0.00000   -0.14532    0.02163
 74 N    -0.00000    0.22926    0.05273

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         
          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    1.566978   24.420293    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.447734   28.679302    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.548121   28.765649    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:23:37  -2.82   +inf  -453.130553    3      1      
iter:   2  05:26:48  -3.68  -3.83  -453.136252    3      1      
iter:   3  05:30:01  -4.22  -3.70  -453.131236    3      1      
iter:   4  05:33:10  -4.11  -4.01  -453.131411    3      1      
iter:   5  05:36:22  -4.63  -4.41  -453.131149    3      1      
iter:   6  05:39:33  -5.44  -4.46  -453.131445    3      1      
iter:   7  05:42:44  -5.64  -4.48  -453.130954    3      1      
iter:   8  05:45:54  -5.65  -4.45  -453.131263    3      1      
iter:   9  05:49:06  -6.07  -4.68  -453.131508    2      1      
iter:  10  05:52:17  -6.37  -4.75  -453.131320    2      1      
iter:  11  05:55:26  -7.31  -5.00  -453.131317    2      1      
iter:  12  05:58:38  -7.46  -5.07  -453.131297    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816315, -33.358705, -0.989968) |e|*Ang

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

Kinetic:       +811.097763
Potential:     -767.655195
External:        +0.000000
XC:            -515.615427
Entropy (-ST):   -0.557937
Local:          +19.320531
--------------------------
Free energy:   -453.410265
Extrapolated:  -453.131297

Fermi level: -7.34142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46221    0.17109
  0   319     -7.45386    0.16773
  0   320     -7.33272    0.10628
  0   321     -7.19281    0.04100

  1   318     -7.47261    0.35014
  1   319     -7.45754    0.33846
  1   320     -7.33265    0.21248
  1   321     -6.85627    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34228
  1 Sn   -0.00000    0.00681   -2.22326
  2 Sn   -0.00000    0.01060    1.65367
  3 O    -2.38997   -0.00256   -0.77453
  4 O     2.38997   -0.00256   -0.77453
  5 O     0.00000   -0.00895   -0.17518
  6 O     0.00000   -0.00470    0.11827
  7 Sn   -0.00000    0.02835    0.97955
  8 Sn   -0.00000    0.02314    0.62197
  9 O    -0.90320    0.02992   -0.07962
 10 O     0.90320    0.02992   -0.07962
 11 O     0.00000   -0.01668   -0.44864
 12 O     0.00000   -0.00373   -0.00037
 13 Sn    0.00000   -0.00081   -0.00328
 14 Sn   -0.00000    0.00034   -0.01934
 15 O     0.00368   -0.00951   -0.00620
 16 O    -0.00368   -0.00951   -0.00620
 17 O     0.00000   -0.00724    0.04151
 18 O    -0.00000    0.01494   -0.02016
 19 Sn    0.00000   -0.01339    0.05486
 20 Sn   -0.00000    0.01696   -0.15721
 21 O     0.00397   -0.05027   -0.03773
 22 O    -0.00397   -0.05027   -0.03773
 23 O    -0.00000    0.03454   -0.03971
 24 O    -0.00000    0.00041    1.30632
 25 Sn    0.00000   -0.01738   -2.18418
 26 Sn    0.00000   -0.00326    1.60231
 27 O    -2.41226   -0.02038   -0.79217
 28 O     2.41226   -0.02038   -0.79217
 29 O    -0.00000    0.00726   -0.21201
 30 O    -0.00000    0.01196    0.18436
 31 Sn    0.00000   -0.04195    0.99011
 32 Sn    0.00000   -0.12370    0.39359
 33 O    -0.95756   -0.03518   -0.08874
 34 O     0.95756   -0.03518   -0.08874
 35 O     0.00000   -0.04258   -0.65364
 36 O    -0.00000    0.00780    0.03638
 37 Sn    0.00000   -0.00556   -0.01557
 38 Sn    0.00000   -0.03249    0.00422
 39 O     0.01819    0.00167    0.01385
 40 O    -0.01819    0.00167    0.01385
 41 O     0.00000   -0.00654    0.02912
 42 O    -0.00000    0.01446   -0.04367
 43 Sn   -0.00000    0.01659    0.08556
 44 Sn    0.00000   -0.01050   -0.29617
 45 O    -0.02438    0.03034    0.07412
 46 O     0.02438    0.03034    0.07412
 47 O     0.00000   -0.01037   -0.05685
 48 O     0.00000   -0.00246    1.34658
 49 Sn   -0.00000    0.01053   -2.19282
 50 Sn    0.00000   -0.00721    1.63953
 51 O    -2.41205    0.02303   -0.78978
 52 O     2.41205    0.02303   -0.78978
 53 O    -0.00000    0.00078   -0.15879
 54 O     0.00000   -0.00711    0.13619
 55 Sn   -0.00000    0.01472    0.98285
 56 Sn   -0.00000    0.08672    0.39645
 57 O    -0.98775   -0.01404   -0.03186
 58 O     0.98775   -0.01404   -0.03186
 59 O    -0.00000    0.02180   -0.54875
 60 O     0.00000   -0.02613    0.04558
 61 Sn   -0.00000    0.02679   -0.02782
 62 Sn   -0.00000    0.02216   -0.01129
 63 O     0.00816    0.00915   -0.00068
 64 O    -0.00816    0.00915   -0.00068
 65 O     0.00000   -0.01126   -0.00599
 66 O     0.00000   -0.02344   -0.03944
 67 Sn    0.00000   -0.01881    0.06635
 68 Sn   -0.00000    0.07423    0.05460
 69 O    -0.02883   -0.06374    0.05309
 70 O     0.02883   -0.06374    0.05309
 71 O     0.00000   -0.01444   -0.03828
 72 O    -0.00000    0.06698    0.23533
 73 N     0.00000   -0.13433    0.07471
 74 N    -0.00000    0.14151    0.01672

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    1.562388   24.422685    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.466595   28.670763    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.565474   28.771294    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:19:12  -2.77   +inf  -453.128264    4      1      
iter:   2  06:22:24  -3.61  -3.51  -453.153692    4      1      
iter:   3  06:25:37  -4.15  -3.24  -453.133081    4      1      
iter:   4  06:28:49  -4.12  -4.00  -453.130064    3      1      
iter:   5  06:31:59  -4.42  -3.80  -453.132164    3      1      
iter:   6  06:35:12  -5.32  -4.35  -453.131693    2      1      
iter:   7  06:38:24  -5.81  -4.37  -453.131828    3      1      
iter:   8  06:41:35  -5.60  -4.55  -453.132232    3      1      
iter:   9  06:44:46  -6.26  -4.64  -453.131975    2      1      
iter:  10  06:47:58  -6.59  -4.72  -453.132052    2      1      
iter:  11  06:51:09  -6.86  -4.80  -453.131981    2      1      
iter:  12  06:54:19  -6.85  -5.04  -453.131871    2      1      
iter:  13  06:57:31  -7.77  -5.08  -453.132035    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816445, -32.912819, -0.990216) |e|*Ang

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

Kinetic:       +811.012624
Potential:     -767.582670
External:        +0.000000
XC:            -515.604316
Entropy (-ST):   -0.557637
Local:          +19.321146
--------------------------
Free energy:   -453.410853
Extrapolated:  -453.132035

Fermi level: -7.34118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46216    0.17117
  0   319     -7.45341    0.16765
  0   320     -7.33236    0.10621
  0   321     -7.19294    0.04112

  1   318     -7.47253    0.35026
  1   319     -7.45706    0.33827
  1   320     -7.33229    0.21235
  1   321     -6.85641    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34262
  1 Sn   -0.00000    0.00682   -2.22336
  2 Sn   -0.00000    0.01060    1.65350
  3 O    -2.38999   -0.00256   -0.77430
  4 O     2.38999   -0.00256   -0.77430
  5 O     0.00000   -0.00895   -0.17494
  6 O     0.00000   -0.00471    0.11835
  7 Sn   -0.00000    0.02834    0.97967
  8 Sn   -0.00000    0.02316    0.62197
  9 O    -0.90324    0.02990   -0.07954
 10 O     0.90324    0.02990   -0.07954
 11 O     0.00000   -0.01670   -0.44865
 12 O     0.00000   -0.00377   -0.00034
 13 Sn    0.00000   -0.00058   -0.00361
 14 Sn   -0.00000    0.00044   -0.01939
 15 O     0.00372   -0.00959   -0.00614
 16 O    -0.00372   -0.00959   -0.00614
 17 O     0.00000   -0.00746    0.04123
 18 O    -0.00000    0.01489   -0.02012
 19 Sn    0.00000   -0.01346    0.05680
 20 Sn   -0.00000    0.01479   -0.11798
 21 O     0.00340   -0.04922   -0.03721
 22 O    -0.00340   -0.04922   -0.03721
 23 O    -0.00000    0.03446   -0.03931
 24 O    -0.00000    0.00041    1.30666
 25 Sn    0.00000   -0.01738   -2.18427
 26 Sn    0.00000   -0.00326    1.60214
 27 O    -2.41228   -0.02038   -0.79195
 28 O     2.41228   -0.02038   -0.79195
 29 O    -0.00000    0.00727   -0.21175
 30 O    -0.00000    0.01196    0.18444
 31 Sn    0.00000   -0.04194    0.99029
 32 Sn    0.00000   -0.12372    0.39358
 33 O    -0.95759   -0.03518   -0.08866
 34 O     0.95759   -0.03518   -0.08866
 35 O     0.00000   -0.04256   -0.65366
 36 O    -0.00000    0.00784    0.03640
 37 Sn    0.00000   -0.00567   -0.01580
 38 Sn    0.00000   -0.03254    0.00445
 39 O     0.01826    0.00165    0.01387
 40 O    -0.01826    0.00165    0.01387
 41 O     0.00000   -0.00648    0.02945
 42 O    -0.00000    0.01436   -0.04345
 43 Sn   -0.00000    0.01709    0.08538
 44 Sn    0.00000   -0.00826   -0.29793
 45 O    -0.02710    0.02684    0.07732
 46 O     0.02710    0.02684    0.07732
 47 O     0.00000   -0.01058   -0.05711
 48 O     0.00000   -0.00243    1.34692
 49 Sn   -0.00000    0.01053   -2.19292
 50 Sn    0.00000   -0.00721    1.63937
 51 O    -2.41206    0.02303   -0.78955
 52 O     2.41206    0.02303   -0.78955
 53 O    -0.00000    0.00078   -0.15854
 54 O     0.00000   -0.00711    0.13629
 55 Sn   -0.00000    0.01473    0.98297
 56 Sn   -0.00000    0.08671    0.39644
 57 O    -0.98779   -0.01403   -0.03178
 58 O     0.98779   -0.01403   -0.03178
 59 O    -0.00000    0.02181   -0.54877
 60 O     0.00000   -0.02612    0.04566
 61 Sn   -0.00000    0.02667   -0.02792
 62 Sn   -0.00000    0.02210   -0.01137
 63 O     0.00821    0.00927   -0.00061
 64 O    -0.00821    0.00927   -0.00061
 65 O     0.00000   -0.01116   -0.00564
 66 O     0.00000   -0.02325   -0.03954
 67 Sn    0.00000   -0.01921    0.06719
 68 Sn   -0.00000    0.07395    0.05626
 69 O    -0.02909   -0.06371    0.05340
 70 O     0.02909   -0.06371    0.05340
 71 O     0.00000   -0.01422   -0.03857
 72 O    -0.00000    0.07564    0.18294
 73 N     0.00000   -0.14981   -0.00433
 74 N    -0.00000    0.19583   -0.02515

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    1.557888   24.425063    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.485367   28.662438    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.582684   28.776958    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:14:52  -2.78   +inf  -453.126601    4      1      
iter:   2  07:18:07  -3.57  -3.30  -453.183378    4      1      
iter:   3  07:21:20  -4.06  -3.00  -453.136459    4      1      
iter:   4  07:24:33  -4.53  -3.67  -453.133192    3      1      
iter:   5  07:27:45  -4.26  -4.05  -453.130685    3      1      
iter:   6  07:30:56  -4.97  -3.79  -453.131864    3      1      
iter:   7  07:34:07  -5.63  -4.17  -453.131989    3      1      
iter:   8  07:37:19  -5.86  -4.36  -453.133290    3      1      
iter:   9  07:40:29  -5.66  -4.32  -453.132888    3      1      
iter:  10  07:43:41  -6.02  -4.51  -453.132692    2      1      
iter:  11  07:46:53  -6.41  -4.69  -453.132575    2      1      
iter:  12  07:50:04  -6.89  -4.82  -453.132353    2      1      
iter:  13  07:53:16  -7.48  -4.99  -453.132600    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816539, -32.491928, -0.990366) |e|*Ang

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

Kinetic:       +810.921244
Potential:     -767.505949
External:        +0.000000
XC:            -515.589317
Entropy (-ST):   -0.557334
Local:          +19.320090
--------------------------
Free energy:   -453.411267
Extrapolated:  -453.132600

Fermi level: -7.34126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46255    0.17129
  0   319     -7.45328    0.16756
  0   320     -7.33232    0.10615
  0   321     -7.19300    0.04112

  1   318     -7.47288    0.35047
  1   319     -7.45690    0.33808
  1   320     -7.33226    0.21223
  1   321     -6.85641    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34359
  1 Sn   -0.00000    0.00682   -2.22364
  2 Sn   -0.00000    0.01060    1.65443
  3 O    -2.38989   -0.00256   -0.77434
  4 O     2.38989   -0.00256   -0.77434
  5 O     0.00000   -0.00895   -0.17514
  6 O     0.00000   -0.00471    0.11863
  7 Sn   -0.00000    0.02835    0.97953
  8 Sn   -0.00000    0.02314    0.62158
  9 O    -0.90327    0.02992   -0.07906
 10 O     0.90327    0.02992   -0.07906
 11 O     0.00000   -0.01669   -0.44807
 12 O     0.00000   -0.00375    0.00035
 13 Sn    0.00000   -0.00061   -0.00401
 14 Sn   -0.00000    0.00038   -0.01964
 15 O     0.00378   -0.00953   -0.00556
 16 O    -0.00378   -0.00953   -0.00556
 17 O     0.00000   -0.00742    0.04214
 18 O    -0.00000    0.01499   -0.01965
 19 Sn    0.00000   -0.01310    0.05589
 20 Sn   -0.00000    0.01728   -0.07909
 21 O     0.00313   -0.04717   -0.03803
 22 O    -0.00313   -0.04717   -0.03803
 23 O    -0.00000    0.03523   -0.04110
 24 O    -0.00000    0.00041    1.30763
 25 Sn    0.00000   -0.01738   -2.18457
 26 Sn    0.00000   -0.00325    1.60307
 27 O    -2.41219   -0.02038   -0.79198
 28 O     2.41219   -0.02038   -0.79198
 29 O    -0.00000    0.00726   -0.21196
 30 O    -0.00000    0.01197    0.18471
 31 Sn    0.00000   -0.04195    0.99007
 32 Sn    0.00000   -0.12369    0.39318
 33 O    -0.95763   -0.03518   -0.08819
 34 O     0.95763   -0.03518   -0.08819
 35 O     0.00000   -0.04259   -0.65308
 36 O    -0.00000    0.00780    0.03709
 37 Sn    0.00000   -0.00568   -0.01627
 38 Sn    0.00000   -0.03241    0.00441
 39 O     0.01830    0.00160    0.01441
 40 O    -0.01830    0.00160    0.01441
 41 O     0.00000   -0.00661    0.03046
 42 O    -0.00000    0.01412   -0.04295
 43 Sn   -0.00000    0.01646    0.08485
 44 Sn    0.00000   -0.00771   -0.29978
 45 O    -0.03137    0.02225    0.08076
 46 O     0.03137    0.02225    0.08076
 47 O     0.00000   -0.01111   -0.05846
 48 O     0.00000   -0.00243    1.34788
 49 Sn   -0.00000    0.01053   -2.19320
 50 Sn    0.00000   -0.00721    1.64029
 51 O    -2.41197    0.02303   -0.78959
 52 O     2.41197    0.02303   -0.78959
 53 O    -0.00000    0.00078   -0.15874
 54 O     0.00000   -0.00711    0.13654
 55 Sn   -0.00000    0.01472    0.98286
 56 Sn   -0.00000    0.08670    0.39602
 57 O    -0.98782   -0.01404   -0.03130
 58 O     0.98782   -0.01404   -0.03130
 59 O    -0.00000    0.02182   -0.54818
 60 O     0.00000   -0.02611    0.04633
 61 Sn   -0.00000    0.02668   -0.02825
 62 Sn   -0.00000    0.02204   -0.01175
 63 O     0.00828    0.00926   -0.00008
 64 O    -0.00828    0.00926   -0.00008
 65 O     0.00000   -0.01101   -0.00478
 66 O     0.00000   -0.02305   -0.03891
 67 Sn    0.00000   -0.01915    0.06612
 68 Sn   -0.00000    0.07314    0.05430
 69 O    -0.02908   -0.06394    0.05301
 70 O     0.02908   -0.06394    0.05301
 71 O     0.00000   -0.01444   -0.04035
 72 O    -0.00000    0.08394    0.14106
 73 N     0.00000   -0.12779    0.03104
 74 N    -0.00000    0.23944    0.03651

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    1.553588   24.427214    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.504662   28.655054    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.600555   28.783982    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:10:30  -2.76   +inf  -453.126563    4      1      
iter:   2  08:13:44  -3.50  -3.19  -453.208548    4      1      
iter:   3  08:16:55  -3.97  -2.89  -453.139109    4      1      
iter:   4  08:20:07  -4.44  -3.53  -453.134296    3      1      
iter:   5  08:23:18  -4.25  -3.93  -453.130486    3      1      
iter:   6  08:26:31  -4.67  -3.65  -453.132198    3      1      
iter:   7  08:29:42  -5.45  -4.13  -453.132174    3      1      
iter:   8  08:32:53  -5.91  -4.29  -453.132813    3      1      
iter:   9  08:36:05  -5.73  -4.43  -453.132990    3      1      
iter:  10  08:39:16  -5.91  -4.57  -453.132841    2      1      
iter:  11  08:42:26  -6.28  -4.78  -453.132860    2      1      
iter:  12  08:45:36  -6.90  -4.83  -453.132767    2      1      
iter:  13  08:48:48  -7.53  -4.97  -453.132792    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816641, -32.082925, -0.989743) |e|*Ang

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

Kinetic:       +810.769453
Potential:     -767.380682
External:        +0.000000
XC:            -515.563713
Entropy (-ST):   -0.557345
Local:          +19.320822
--------------------------
Free energy:   -453.411465
Extrapolated:  -453.132792

Fermi level: -7.34114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46269    0.17139
  0   319     -7.45316    0.16756
  0   320     -7.33225    0.10618
  0   321     -7.19270    0.04106

  1   318     -7.47300    0.35064
  1   319     -7.45675    0.33806
  1   320     -7.33219    0.21229
  1   321     -6.85611    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34337
  1 Sn   -0.00000    0.00682   -2.22457
  2 Sn   -0.00000    0.01060    1.65450
  3 O    -2.38943   -0.00256   -0.77430
  4 O     2.38943   -0.00256   -0.77430
  5 O     0.00000   -0.00895   -0.17504
  6 O     0.00000   -0.00471    0.11888
  7 Sn   -0.00000    0.02836    0.97933
  8 Sn   -0.00000    0.02314    0.62135
  9 O    -0.90325    0.02992   -0.07885
 10 O     0.90325    0.02992   -0.07885
 11 O     0.00000   -0.01670   -0.44781
 12 O     0.00000   -0.00377    0.00065
 13 Sn    0.00000   -0.00057   -0.00449
 14 Sn   -0.00000    0.00042   -0.01983
 15 O     0.00385   -0.00955   -0.00532
 16 O    -0.00385   -0.00955   -0.00532
 17 O     0.00000   -0.00747    0.04259
 18 O    -0.00000    0.01498   -0.01961
 19 Sn    0.00000   -0.01274    0.05635
 20 Sn   -0.00000    0.01865   -0.04801
 21 O     0.00299   -0.04581   -0.03921
 22 O    -0.00299   -0.04581   -0.03921
 23 O    -0.00000    0.03570   -0.04151
 24 O    -0.00000    0.00041    1.30743
 25 Sn    0.00000   -0.01739   -2.18550
 26 Sn    0.00000   -0.00326    1.60314
 27 O    -2.41172   -0.02038   -0.79194
 28 O     2.41172   -0.02038   -0.79194
 29 O    -0.00000    0.00726   -0.21186
 30 O    -0.00000    0.01197    0.18496
 31 Sn    0.00000   -0.04194    0.98988
 32 Sn    0.00000   -0.12369    0.39296
 33 O    -0.95760   -0.03518   -0.08797
 34 O     0.95760   -0.03518   -0.08797
 35 O     0.00000   -0.04258   -0.65283
 36 O    -0.00000    0.00781    0.03740
 37 Sn    0.00000   -0.00568   -0.01661
 38 Sn    0.00000   -0.03240    0.00444
 39 O     0.01840    0.00157    0.01466
 40 O    -0.01840    0.00157    0.01466
 41 O     0.00000   -0.00669    0.03104
 42 O    -0.00000    0.01398   -0.04286
 43 Sn   -0.00000    0.01624    0.08499
 44 Sn    0.00000   -0.00661   -0.30067
 45 O    -0.03474    0.01851    0.08333
 46 O     0.03474    0.01851    0.08333
 47 O     0.00000   -0.01159   -0.05857
 48 O     0.00000   -0.00243    1.34767
 49 Sn   -0.00000    0.01053   -2.19413
 50 Sn    0.00000   -0.00721    1.64036
 51 O    -2.41150    0.02303   -0.78954
 52 O     2.41150    0.02303   -0.78954
 53 O    -0.00000    0.00078   -0.15864
 54 O     0.00000   -0.00711    0.13679
 55 Sn   -0.00000    0.01471    0.98267
 56 Sn   -0.00000    0.08670    0.39579
 57 O    -0.98780   -0.01404   -0.03108
 58 O     0.98780   -0.01404   -0.03108
 59 O    -0.00000    0.02182   -0.54792
 60 O     0.00000   -0.02609    0.04666
 61 Sn   -0.00000    0.02661   -0.02865
 62 Sn   -0.00000    0.02200   -0.01208
 63 O     0.00836    0.00932    0.00011
 64 O    -0.00836    0.00932    0.00011
 65 O     0.00000   -0.01086   -0.00431
 66 O     0.00000   -0.02285   -0.03900
 67 Sn    0.00000   -0.01941    0.06628
 68 Sn   -0.00000    0.07233    0.05442
 69 O    -0.02923   -0.06406    0.05270
 70 O     0.02923   -0.06406    0.05270
 71 O     0.00000   -0.01449   -0.04087
 72 O    -0.00000    0.08185    0.11966
 73 N     0.00000   -0.18127    0.03761
 74 N    -0.00000    0.20485   -0.00211

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    1.549262   24.429379    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.523950   28.647658    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.618458   28.791065    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:06:07  -2.76   +inf  -453.125886    3      1      
iter:   2  09:09:21  -3.57  -3.34  -453.173473    4      1      
iter:   3  09:12:33  -4.07  -3.05  -453.133855    4      1      
iter:   4  09:15:46  -4.45  -3.81  -453.130531    3      1      
iter:   5  09:18:58  -4.26  -3.80  -453.130418    2      1      
iter:   6  09:22:10  -5.13  -3.99  -453.130954    3      1      
iter:   7  09:25:21  -5.71  -4.23  -453.131244    3      1      
iter:   8  09:28:32  -5.53  -4.51  -453.131887    3      1      
iter:   9  09:31:43  -5.96  -4.43  -453.131197    2      1      
iter:  10  09:34:54  -6.07  -4.59  -453.131568    2      1      
iter:  11  09:38:06  -6.58  -4.70  -453.131407    2      1      
iter:  12  09:41:14  -7.20  -4.93  -453.131489    2      1      
iter:  13  09:44:26  -7.24  -4.93  -453.131277    2      1      
iter:  14  09:47:35  -7.37  -5.06  -453.131337    2      1      
iter:  15  09:50:47  -7.74  -5.25  -453.131400    2      1      

Converged after 15 iterations.

Dipole moment: (-61.816779, -31.697901, -0.989396) |e|*Ang

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

Kinetic:       +810.584946
Potential:     -767.232113
External:        +0.000000
XC:            -515.530344
Entropy (-ST):   -0.557243
Local:          +19.324733
--------------------------
Free energy:   -453.410021
Extrapolated:  -453.131400

Fermi level: -7.34109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46289    0.17149
  0   319     -7.45307    0.16754
  0   320     -7.33222    0.10618
  0   321     -7.19248    0.04100

  1   318     -7.47318    0.35081
  1   319     -7.45664    0.33800
  1   320     -7.33217    0.21231
  1   321     -6.85587    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34231
  1 Sn   -0.00000    0.00682   -2.22369
  2 Sn   -0.00000    0.01060    1.65313
  3 O    -2.39028   -0.00256   -0.77461
  4 O     2.39028   -0.00256   -0.77461
  5 O     0.00000   -0.00895   -0.17472
  6 O     0.00000   -0.00471    0.11869
  7 Sn   -0.00000    0.02834    0.97921
  8 Sn   -0.00000    0.02316    0.62124
  9 O    -0.90326    0.02991   -0.07927
 10 O     0.90326    0.02991   -0.07927
 11 O     0.00000   -0.01671   -0.44813
 12 O     0.00000   -0.00379    0.00048
 13 Sn    0.00000   -0.00040   -0.00506
 14 Sn   -0.00000    0.00050   -0.02002
 15 O     0.00390   -0.00958   -0.00574
 16 O    -0.00390   -0.00958   -0.00574
 17 O     0.00000   -0.00764    0.04235
 18 O    -0.00000    0.01505   -0.01985
 19 Sn    0.00000   -0.01305    0.05903
 20 Sn   -0.00000    0.01526   -0.02425
 21 O     0.00283   -0.04551   -0.03960
 22 O    -0.00283   -0.04551   -0.03960
 23 O    -0.00000    0.03538   -0.04069
 24 O    -0.00000    0.00041    1.30636
 25 Sn    0.00000   -0.01738   -2.18461
 26 Sn    0.00000   -0.00326    1.60178
 27 O    -2.41258   -0.02038   -0.79226
 28 O     2.41258   -0.02038   -0.79226
 29 O    -0.00000    0.00727   -0.21154
 30 O    -0.00000    0.01197    0.18477
 31 Sn    0.00000   -0.04193    0.98980
 32 Sn    0.00000   -0.12371    0.39285
 33 O    -0.95762   -0.03518   -0.08839
 34 O     0.95762   -0.03518   -0.08839
 35 O     0.00000   -0.04258   -0.65317
 36 O    -0.00000    0.00783    0.03721
 37 Sn    0.00000   -0.00574   -0.01722
 38 Sn    0.00000   -0.03249    0.00446
 39 O     0.01847    0.00156    0.01425
 40 O    -0.01847    0.00156    0.01425
 41 O     0.00000   -0.00678    0.03116
 42 O    -0.00000    0.01361   -0.04290
 43 Sn   -0.00000    0.01710    0.08507
 44 Sn    0.00000   -0.00372   -0.30161
 45 O    -0.03636    0.01610    0.08490
 46 O     0.03636    0.01610    0.08490
 47 O     0.00000   -0.01174   -0.05850
 48 O     0.00000   -0.00244    1.34662
 49 Sn   -0.00000    0.01053   -2.19324
 50 Sn    0.00000   -0.00721    1.63900
 51 O    -2.41236    0.02303   -0.78986
 52 O     2.41236    0.02303   -0.78986
 53 O    -0.00000    0.00078   -0.15833
 54 O     0.00000   -0.00711    0.13662
 55 Sn   -0.00000    0.01472    0.98253
 56 Sn   -0.00000    0.08671    0.39568
 57 O    -0.98782   -0.01403   -0.03151
 58 O     0.98782   -0.01403   -0.03151
 59 O    -0.00000    0.02183   -0.54826
 60 O     0.00000   -0.02610    0.04650
 61 Sn   -0.00000    0.02651   -0.02916
 62 Sn   -0.00000    0.02200   -0.01235
 63 O     0.00842    0.00937   -0.00033
 64 O    -0.00842    0.00937   -0.00033
 65 O     0.00000   -0.01066   -0.00425
 66 O     0.00000   -0.02255   -0.03936
 67 Sn    0.00000   -0.01985    0.06808
 68 Sn   -0.00000    0.07177    0.05740
 69 O    -0.02972   -0.06400    0.05286
 70 O     0.02972   -0.06400    0.05286
 71 O     0.00000   -0.01411   -0.04038
 72 O    -0.00000    0.06588    0.11218
 73 N     0.00000   -0.10575   -0.05000
 74 N    -0.00000    0.03673   -0.03187

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    1.545745   24.431365    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.541286   28.639677    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.633883   28.797046    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:01:46  -2.86   +inf  -453.127367    3      1      
iter:   2  10:05:00  -3.69  -3.51  -453.150911    4      1      
iter:   3  10:08:12  -4.21  -3.26  -453.131095    4      1      
iter:   4  10:11:22  -4.51  -3.97  -453.133232    3      1      
iter:   5  10:14:34  -4.38  -3.90  -453.130584    3      1      
iter:   6  10:17:45  -5.36  -4.27  -453.130954    3      1      
iter:   7  10:20:55  -5.76  -4.45  -453.130934    2      1      
iter:   8  10:24:07  -5.65  -4.55  -453.131363    3      1      
iter:   9  10:27:18  -6.22  -4.69  -453.131203    2      1      
iter:  10  10:30:29  -6.55  -4.75  -453.131205    2      1      
iter:  11  10:33:40  -7.12  -4.90  -453.131182    2      1      
iter:  12  10:36:51  -7.03  -5.03  -453.131003    2      1      
iter:  13  10:40:02  -7.91  -5.09  -453.131114    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816885, -31.371125, -0.989821) |e|*Ang

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

Kinetic:       +810.485792
Potential:     -767.153026
External:        +0.000000
XC:            -515.511984
Entropy (-ST):   -0.557127
Local:          +19.326667
--------------------------
Free energy:   -453.409678
Extrapolated:  -453.131114

Fermi level: -7.34113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46307    0.17154
  0   319     -7.45306    0.16752
  0   320     -7.33220    0.10615
  0   321     -7.19292    0.04113

  1   318     -7.47328    0.35086
  1   319     -7.45660    0.33794
  1   320     -7.33214    0.21224
  1   321     -6.85636    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34231
  1 Sn   -0.00000    0.00682   -2.22378
  2 Sn   -0.00000    0.01060    1.65315
  3 O    -2.38990   -0.00256   -0.77399
  4 O     2.38990   -0.00256   -0.77399
  5 O     0.00000   -0.00896   -0.17429
  6 O     0.00000   -0.00471    0.11890
  7 Sn   -0.00000    0.02833    0.97916
  8 Sn   -0.00000    0.02316    0.62133
  9 O    -0.90323    0.02990   -0.07929
 10 O     0.90323    0.02990   -0.07929
 11 O     0.00000   -0.01672   -0.44819
 12 O     0.00000   -0.00381    0.00030
 13 Sn    0.00000   -0.00033   -0.00522
 14 Sn   -0.00000    0.00056   -0.02003
 15 O     0.00400   -0.00964   -0.00584
 16 O    -0.00400   -0.00964   -0.00584
 17 O     0.00000   -0.00770    0.04219
 18 O    -0.00000    0.01502   -0.02004
 19 Sn    0.00000   -0.01295    0.06007
 20 Sn   -0.00000    0.01556    0.00511
 21 O     0.00248   -0.04434   -0.03991
 22 O    -0.00248   -0.04434   -0.03991
 23 O    -0.00000    0.03576   -0.04077
 24 O    -0.00000    0.00041    1.30635
 25 Sn    0.00000   -0.01738   -2.18470
 26 Sn    0.00000   -0.00326    1.60180
 27 O    -2.41220   -0.02038   -0.79164
 28 O     2.41220   -0.02038   -0.79164
 29 O    -0.00000    0.00727   -0.21112
 30 O    -0.00000    0.01197    0.18498
 31 Sn    0.00000   -0.04193    0.98978
 32 Sn    0.00000   -0.12371    0.39294
 33 O    -0.95758   -0.03518   -0.08841
 34 O     0.95758   -0.03518   -0.08841
 35 O     0.00000   -0.04257   -0.65323
 36 O    -0.00000    0.00786    0.03708
 37 Sn    0.00000   -0.00577   -0.01721
 38 Sn    0.00000   -0.03252    0.00461
 39 O     0.01860    0.00155    0.01416
 40 O    -0.01860    0.00155    0.01416
 41 O     0.00000   -0.00683    0.03125
 42 O    -0.00000    0.01352   -0.04308
 43 Sn   -0.00000    0.01709    0.08567
 44 Sn    0.00000   -0.00253   -0.30222
 45 O    -0.03927    0.01287    0.08763
 46 O     0.03927    0.01287    0.08763
 47 O     0.00000   -0.01222   -0.05843
 48 O     0.00000   -0.00245    1.34661
 49 Sn   -0.00000    0.01053   -2.19334
 50 Sn    0.00000   -0.00721    1.63902
 51 O    -2.41198    0.02303   -0.78924
 52 O     2.41198    0.02303   -0.78924
 53 O    -0.00000    0.00078   -0.15789
 54 O     0.00000   -0.00711    0.13684
 55 Sn   -0.00000    0.01472    0.98249
 56 Sn   -0.00000    0.08670    0.39578
 57 O    -0.98778   -0.01402   -0.03153
 58 O     0.98778   -0.01402   -0.03153
 59 O    -0.00000    0.02183   -0.54832
 60 O     0.00000   -0.02610    0.04639
 61 Sn   -0.00000    0.02645   -0.02922
 62 Sn   -0.00000    0.02198   -0.01247
 63 O     0.00853    0.00943   -0.00044
 64 O    -0.00853    0.00943   -0.00044
 65 O     0.00000   -0.01056   -0.00419
 66 O     0.00000   -0.02237   -0.03974
 67 Sn    0.00000   -0.02005    0.06891
 68 Sn   -0.00000    0.07107    0.05785
 69 O    -0.02986   -0.06406    0.05299
 70 O     0.02986   -0.06406    0.05299
 71 O     0.00000   -0.01408   -0.04062
 72 O    -0.00000    0.06399    0.08368
 73 N     0.00000   -0.08331    0.00265
 74 N    -0.00000    0.17567    0.01534

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    1.540900   24.434839    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.561760   28.632499    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.653231   28.805968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:57:34  -2.68   +inf  -453.125364    3      1      
iter:   2  11:00:46  -3.45  -3.20  -453.201270    4      1      
iter:   3  11:03:57  -3.94  -2.91  -453.137929    4      1      
iter:   4  11:07:08  -4.41  -3.52  -453.133526    3      1      
iter:   5  11:10:20  -4.13  -3.82  -453.128956    3      1      
iter:   6  11:13:31  -4.83  -3.60  -453.130520    3      1      
iter:   7  11:16:41  -5.37  -3.98  -453.130424    3      1      
iter:   8  11:19:51  -5.69  -4.13  -453.131626    3      1      
iter:   9  11:23:02  -5.78  -4.34  -453.131658    3      1      
iter:  10  11:26:13  -5.77  -4.39  -453.131812    3      1      
iter:  11  11:29:23  -5.90  -4.47  -453.131510    3      1      
iter:  12  11:32:34  -6.40  -4.73  -453.131261    2      1      
iter:  13  11:35:46  -6.93  -4.84  -453.131447    2      1      
iter:  14  11:38:57  -7.44  -5.04  -453.131331    2      1      

Converged after 14 iterations.

Dipole moment: (-61.817044, -31.007057, -0.989171) |e|*Ang

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

Kinetic:       +810.078953
Potential:     -766.824178
External:        +0.000000
XC:            -515.436397
Entropy (-ST):   -0.557000
Local:          +19.328791
--------------------------
Free energy:   -453.409831
Extrapolated:  -453.131331

Fermi level: -7.34118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46344    0.17167
  0   319     -7.45306    0.16750
  0   320     -7.33225    0.10615
  0   321     -7.19274    0.04106

  1   318     -7.47361    0.35106
  1   319     -7.45656    0.33787
  1   320     -7.33220    0.21225
  1   321     -6.85613    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34273
  1 Sn   -0.00000    0.00682   -2.22495
  2 Sn   -0.00000    0.01060    1.65295
  3 O    -2.38987   -0.00257   -0.77397
  4 O     2.38987   -0.00257   -0.77397
  5 O     0.00000   -0.00896   -0.17405
  6 O     0.00000   -0.00471    0.11941
  7 Sn   -0.00000    0.02834    0.97910
  8 Sn   -0.00000    0.02316    0.62088
  9 O    -0.90326    0.02991   -0.07871
 10 O     0.90326    0.02991   -0.07871
 11 O     0.00000   -0.01671   -0.44761
 12 O     0.00000   -0.00380    0.00102
 13 Sn    0.00000   -0.00022   -0.00593
 14 Sn   -0.00000    0.00052   -0.02032
 15 O     0.00407   -0.00959   -0.00537
 16 O    -0.00407   -0.00959   -0.00537
 17 O     0.00000   -0.00775    0.04273
 18 O    -0.00000    0.01512   -0.02004
 19 Sn    0.00000   -0.01287    0.06127
 20 Sn   -0.00000    0.01630    0.05751
 21 O     0.00171   -0.04184   -0.04070
 22 O    -0.00171   -0.04184   -0.04070
 23 O    -0.00000    0.03630   -0.04094
 24 O    -0.00000    0.00041    1.30678
 25 Sn    0.00000   -0.01738   -2.18588
 26 Sn    0.00000   -0.00326    1.60159
 27 O    -2.41216   -0.02038   -0.79161
 28 O     2.41216   -0.02038   -0.79161
 29 O    -0.00000    0.00727   -0.21088
 30 O    -0.00000    0.01197    0.18549
 31 Sn    0.00000   -0.04193    0.98968
 32 Sn    0.00000   -0.12370    0.39246
 33 O    -0.95762   -0.03519   -0.08783
 34 O     0.95762   -0.03519   -0.08783
 35 O     0.00000   -0.04258   -0.65266
 36 O    -0.00000    0.00783    0.03778
 37 Sn    0.00000   -0.00589   -0.01803
 38 Sn    0.00000   -0.03242    0.00451
 39 O     0.01867    0.00149    0.01456
 40 O    -0.01867    0.00149    0.01456
 41 O     0.00000   -0.00698    0.03212
 42 O    -0.00000    0.01317   -0.04290
 43 Sn   -0.00000    0.01683    0.08658
 44 Sn    0.00000   -0.00088   -0.30232
 45 O    -0.04357    0.00782    0.09088
 46 O     0.04357    0.00782    0.09088
 47 O     0.00000   -0.01276   -0.05831
 48 O     0.00000   -0.00243    1.34703
 49 Sn   -0.00000    0.01053   -2.19452
 50 Sn    0.00000   -0.00721    1.63881
 51 O    -2.41194    0.02303   -0.78922
 52 O     2.41194    0.02303   -0.78922
 53 O    -0.00000    0.00078   -0.15766
 54 O     0.00000   -0.00711    0.13733
 55 Sn   -0.00000    0.01471    0.98244
 56 Sn   -0.00000    0.08670    0.39529
 57 O    -0.98782   -0.01403   -0.03094
 58 O     0.98782   -0.01403   -0.03094
 59 O    -0.00000    0.02184   -0.54774
 60 O     0.00000   -0.02608    0.04707
 61 Sn   -0.00000    0.02643   -0.02983
 62 Sn   -0.00000    0.02192   -0.01289
 63 O     0.00863    0.00945   -0.00004
 64 O    -0.00863    0.00945   -0.00004
 65 O     0.00000   -0.01037   -0.00345
 66 O     0.00000   -0.02209   -0.03951
 67 Sn    0.00000   -0.02005    0.06976
 68 Sn   -0.00000    0.06976    0.05843
 69 O    -0.02998   -0.06417    0.05262
 70 O     0.02998   -0.06417    0.05262
 71 O     0.00000   -0.01404   -0.04078
 72 O    -0.00000    0.06702    0.02244
 73 N    -0.00000    0.06370    0.04603
 74 N     0.00000   -0.06880   -0.02859

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    1.536534   24.437310    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.581722   28.626922    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.671269   28.814662    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:53:16  -2.73   +inf  -453.127999    3      1      
iter:   2  11:56:31  -3.61  -3.64  -453.141433    3      1      
iter:   3  11:59:44  -4.16  -3.43  -453.130642    3      1      
iter:   4  12:02:57  -4.00  -3.98  -453.130072    2      1      
iter:   5  12:06:07  -4.59  -4.28  -453.129619    3      1      
iter:   6  12:09:19  -5.31  -4.32  -453.129969    3      1      
iter:   7  12:12:31  -5.62  -4.39  -453.129613    3      1      
iter:   8  12:15:42  -5.59  -4.43  -453.130045    3      1      
iter:   9  12:18:52  -5.75  -4.52  -453.130086    2      1      
iter:  10  12:22:03  -6.54  -4.64  -453.129934    2      1      
iter:  11  12:25:15  -6.85  -4.76  -453.130009    2      1      
iter:  12  12:28:24  -7.01  -4.87  -453.129786    2      1      
iter:  13  12:31:36  -7.87  -5.06  -453.129861    2      1      

Converged after 13 iterations.

Dipole moment: (-61.817187, -30.676146, -0.989543) |e|*Ang

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

Kinetic:       +809.890292
Potential:     -766.674086
External:        +0.000000
XC:            -515.399415
Entropy (-ST):   -0.556665
Local:          +19.331679
--------------------------
Free energy:   -453.408193
Extrapolated:  -453.129861

Fermi level: -7.34099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46352    0.17178
  0   319     -7.45267    0.16742
  0   320     -7.33191    0.10607
  0   321     -7.19280    0.04114

  1   318     -7.47363    0.35122
  1   319     -7.45614    0.33768
  1   320     -7.33186    0.21209
  1   321     -6.85617    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34271
  1 Sn   -0.00000    0.00682   -2.22446
  2 Sn   -0.00000    0.01060    1.65274
  3 O    -2.38986   -0.00256   -0.77441
  4 O     2.38986   -0.00256   -0.77441
  5 O     0.00000   -0.00895   -0.17457
  6 O     0.00000   -0.00471    0.11913
  7 Sn   -0.00000    0.02835    0.97874
  8 Sn   -0.00000    0.02315    0.62071
  9 O    -0.90328    0.02991   -0.07912
 10 O     0.90328    0.02991   -0.07912
 11 O     0.00000   -0.01671   -0.44784
 12 O     0.00000   -0.00381    0.00082
 13 Sn    0.00000   -0.00025   -0.00641
 14 Sn   -0.00000    0.00053   -0.02061
 15 O     0.00419   -0.00958   -0.00562
 16 O    -0.00419   -0.00958   -0.00562
 17 O     0.00000   -0.00774    0.04302
 18 O    -0.00000    0.01515   -0.02009
 19 Sn    0.00000   -0.01246    0.06204
 20 Sn   -0.00000    0.01686    0.09219
 21 O     0.00096   -0.03988   -0.04082
 22 O    -0.00096   -0.03988   -0.04082
 23 O    -0.00000    0.03688   -0.04189
 24 O    -0.00000    0.00041    1.30675
 25 Sn    0.00000   -0.01738   -2.18539
 26 Sn    0.00000   -0.00326    1.60138
 27 O    -2.41215   -0.02038   -0.79205
 28 O     2.41215   -0.02038   -0.79205
 29 O    -0.00000    0.00727   -0.21139
 30 O    -0.00000    0.01197    0.18520
 31 Sn    0.00000   -0.04193    0.98931
 32 Sn    0.00000   -0.12370    0.39232
 33 O    -0.95764   -0.03518   -0.08825
 34 O     0.95764   -0.03518   -0.08825
 35 O     0.00000   -0.04259   -0.65288
 36 O    -0.00000    0.00783    0.03762
 37 Sn    0.00000   -0.00586   -0.01843
 38 Sn    0.00000   -0.03236    0.00438
 39 O     0.01880    0.00146    0.01432
 40 O    -0.01880    0.00146    0.01432
 41 O     0.00000   -0.00712    0.03245
 42 O    -0.00000    0.01294   -0.04295
 43 Sn   -0.00000    0.01627    0.08729
 44 Sn    0.00000    0.00016   -0.30331
 45 O    -0.04766    0.00350    0.09456
 46 O     0.04766    0.00350    0.09456
 47 O     0.00000   -0.01330   -0.05897
 48 O     0.00000   -0.00246    1.34701
 49 Sn   -0.00000    0.01053   -2.19402
 50 Sn    0.00000   -0.00721    1.63860
 51 O    -2.41193    0.02303   -0.78966
 52 O     2.41193    0.02303   -0.78966
 53 O    -0.00000    0.00078   -0.15817
 54 O     0.00000   -0.00711    0.13704
 55 Sn   -0.00000    0.01471    0.98211
 56 Sn   -0.00000    0.08670    0.39514
 57 O    -0.98784   -0.01403   -0.03135
 58 O     0.98784   -0.01403   -0.03135
 59 O    -0.00000    0.02184   -0.54795
 60 O     0.00000   -0.02608    0.04692
 61 Sn   -0.00000    0.02642   -0.03020
 62 Sn   -0.00000    0.02185   -0.01328
 63 O     0.00875    0.00948   -0.00030
 64 O    -0.00875    0.00948   -0.00030
 65 O     0.00000   -0.01020   -0.00327
 66 O     0.00000   -0.02185   -0.03976
 67 Sn    0.00000   -0.02005    0.07020
 68 Sn   -0.00000    0.06907    0.05813
 69 O    -0.03025   -0.06436    0.05276
 70 O     0.03025   -0.06436    0.05276
 71 O     0.00000   -0.01417   -0.04193
 72 O    -0.00000    0.05680   -0.01834
 73 N    -0.00000    0.15776    0.06231
 74 N     0.00000   -0.12983   -0.06606

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    1.532754   24.438610    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.600864   28.622181    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.688386   28.823073    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:48:43  -2.78   +inf  -453.128369    3      1      
iter:   2  12:51:55  -3.67  -3.63  -453.144003    4      1      
iter:   3  12:55:06  -4.21  -3.39  -453.131650    3      1      
iter:   4  12:58:17  -4.19  -4.00  -453.128756    3      1      
iter:   5  13:01:29  -4.32  -3.79  -453.130661    3      1      
iter:   6  13:04:41  -5.42  -4.41  -453.130460    2      1      
iter:   7  13:07:52  -5.67  -4.45  -453.130559    3      1      
iter:   8  13:11:04  -5.62  -4.59  -453.130558    3      1      
iter:   9  13:14:15  -6.08  -4.68  -453.130762    2      1      
iter:  10  13:17:26  -6.69  -4.74  -453.130583    2      1      
iter:  11  13:20:35  -7.17  -4.91  -453.130634    2      1      
iter:  12  13:23:46  -7.40  -5.06  -453.130511    2      1      

Converged after 12 iterations.

Dipole moment: (-61.817260, -30.378522, -0.989249) |e|*Ang

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

Kinetic:       +809.776591
Potential:     -766.582595
External:        +0.000000
XC:            -515.377428
Entropy (-ST):   -0.556685
Local:          +19.331263
--------------------------
Free energy:   -453.408853
Extrapolated:  -453.130511

Fermi level: -7.34098

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46372    0.17186
  0   319     -7.45270    0.16744
  0   320     -7.33198    0.10611
  0   321     -7.19258    0.04107

  1   318     -7.47380    0.35135
  1   319     -7.45615    0.33769
  1   320     -7.33193    0.21217
  1   321     -6.85595    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34246
  1 Sn   -0.00000    0.00682   -2.22458
  2 Sn   -0.00000    0.01060    1.65276
  3 O    -2.38993   -0.00256   -0.77441
  4 O     2.38993   -0.00256   -0.77441
  5 O     0.00000   -0.00896   -0.17442
  6 O     0.00000   -0.00471    0.11931
  7 Sn   -0.00000    0.02834    0.97851
  8 Sn   -0.00000    0.02315    0.62050
  9 O    -0.90325    0.02991   -0.07901
 10 O     0.90325    0.02991   -0.07901
 11 O     0.00000   -0.01671   -0.44759
 12 O     0.00000   -0.00382    0.00108
 13 Sn    0.00000   -0.00028   -0.00675
 14 Sn   -0.00000    0.00056   -0.02086
 15 O     0.00424   -0.00960   -0.00546
 16 O    -0.00424   -0.00960   -0.00546
 17 O     0.00000   -0.00780    0.04349
 18 O    -0.00000    0.01517   -0.01977
 19 Sn    0.00000   -0.01240    0.06213
 20 Sn   -0.00000    0.01707    0.10595
 21 O     0.00137   -0.03952   -0.04199
 22 O    -0.00137   -0.03952   -0.04199
 23 O    -0.00000    0.03725   -0.04279
 24 O    -0.00000    0.00041    1.30652
 25 Sn    0.00000   -0.01739   -2.18551
 26 Sn    0.00000   -0.00325    1.60140
 27 O    -2.41223   -0.02038   -0.79206
 28 O     2.41223   -0.02038   -0.79206
 29 O    -0.00000    0.00727   -0.21125
 30 O    -0.00000    0.01197    0.18537
 31 Sn    0.00000   -0.04192    0.98908
 32 Sn    0.00000   -0.12370    0.39212
 33 O    -0.95761   -0.03518   -0.08813
 34 O     0.95761   -0.03518   -0.08813
 35 O     0.00000   -0.04258   -0.65264
 36 O    -0.00000    0.00784    0.03790
 37 Sn    0.00000   -0.00581   -0.01870
 38 Sn    0.00000   -0.03236    0.00431
 39 O     0.01886    0.00145    0.01447
 40 O    -0.01886    0.00145    0.01447
 41 O     0.00000   -0.00718    0.03296
 42 O    -0.00000    0.01281   -0.04258
 43 Sn   -0.00000    0.01620    0.08682
 44 Sn   -0.00000    0.00130   -0.30481
 45 O    -0.04995    0.00099    0.09653
 46 O     0.04995    0.00099    0.09653
 47 O     0.00000   -0.01359   -0.05948
 48 O     0.00000   -0.00245    1.34677
 49 Sn   -0.00000    0.01054   -2.19414
 50 Sn    0.00000   -0.00721    1.63862
 51 O    -2.41201    0.02303   -0.78966
 52 O     2.41201    0.02303   -0.78966
 53 O    -0.00000    0.00078   -0.15802
 54 O     0.00000   -0.00711    0.13722
 55 Sn   -0.00000    0.01470    0.98187
 56 Sn   -0.00000    0.08670    0.39494
 57 O    -0.98781   -0.01403   -0.03123
 58 O     0.98781   -0.01403   -0.03123
 59 O    -0.00000    0.02185   -0.54771
 60 O     0.00000   -0.02607    0.04721
 61 Sn   -0.00000    0.02637   -0.03050
 62 Sn   -0.00000    0.02183   -0.01363
 63 O     0.00879    0.00952   -0.00015
 64 O    -0.00879    0.00952   -0.00015
 65 O     0.00000   -0.01008   -0.00281
 66 O     0.00000   -0.02169   -0.03952
 67 Sn    0.00000   -0.02016    0.07009
 68 Sn   -0.00000    0.06847    0.05782
 69 O    -0.03040   -0.06446    0.05276
 70 O     0.03040   -0.06446    0.05276
 71 O     0.00000   -0.01421   -0.04268
 72 O    -0.00000    0.04994   -0.03421
 73 N    -0.00000    0.19965    0.09163
 74 N     0.00000   -0.15288   -0.03843

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    1.528970   24.440647    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.619926   28.618496    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.705227   28.832403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:44:17  -2.79   +inf  -453.130995    3      1      
iter:   2  13:47:31  -3.69  -3.78  -453.133815    3      1      
iter:   3  13:50:42  -4.24  -3.79  -453.130173    3      1      
iter:   4  13:53:54  -4.24  -3.90  -453.134014    3      1      
iter:   5  13:57:05  -4.34  -3.80  -453.130263    3      1      
iter:   6  14:00:17  -5.43  -4.32  -453.130529    2      1      
iter:   7  14:03:28  -5.62  -4.45  -453.130491    3      1      
iter:   8  14:06:38  -5.74  -4.52  -453.130831    3      1      
iter:   9  14:09:49  -6.05  -4.54  -453.130746    2      1      
iter:  10  14:13:01  -6.49  -4.66  -453.130643    2      1      
iter:  11  14:16:12  -7.04  -4.82  -453.130707    2      1      
iter:  12  14:19:21  -7.20  -4.91  -453.130565    2      1      
iter:  13  14:22:35  -7.86  -5.12  -453.130600    2      1      

Converged after 13 iterations.

Dipole moment: (-61.817373, -30.100686, -0.989197) |e|*Ang

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

Kinetic:       +809.630092
Potential:     -766.461249
External:        +0.000000
XC:            -515.351009
Entropy (-ST):   -0.556384
Local:          +19.329758
--------------------------
Free energy:   -453.408792
Extrapolated:  -453.130600

Fermi level: -7.34062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46357    0.17194
  0   319     -7.45214    0.16736
  0   320     -7.33150    0.10605
  0   321     -7.19248    0.04116

  1   318     -7.47361    0.35148
  1   319     -7.45556    0.33751
  1   320     -7.33145    0.21205
  1   321     -6.85583    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34289
  1 Sn   -0.00000    0.00682   -2.22431
  2 Sn   -0.00000    0.01060    1.65305
  3 O    -2.38996   -0.00256   -0.77435
  4 O     2.38996   -0.00256   -0.77435
  5 O     0.00000   -0.00896   -0.17450
  6 O     0.00000   -0.00471    0.11916
  7 Sn   -0.00000    0.02834    0.97849
  8 Sn   -0.00000    0.02315    0.62036
  9 O    -0.90329    0.02991   -0.07915
 10 O     0.90329    0.02991   -0.07915
 11 O     0.00000   -0.01672   -0.44773
 12 O     0.00000   -0.00383    0.00102
 13 Sn    0.00000   -0.00020   -0.00706
 14 Sn   -0.00000    0.00058   -0.02091
 15 O     0.00431   -0.00962   -0.00557
 16 O    -0.00431   -0.00962   -0.00557
 17 O     0.00000   -0.00785    0.04355
 18 O    -0.00000    0.01520   -0.01993
 19 Sn    0.00000   -0.01218    0.06301
 20 Sn   -0.00000    0.01590    0.13534
 21 O     0.00091   -0.03828   -0.04230
 22 O    -0.00091   -0.03828   -0.04230
 23 O    -0.00000    0.03746   -0.04323
 24 O    -0.00000    0.00041    1.30694
 25 Sn    0.00000   -0.01738   -2.18524
 26 Sn    0.00000   -0.00326    1.60170
 27 O    -2.41225   -0.02038   -0.79199
 28 O     2.41225   -0.02038   -0.79199
 29 O    -0.00000    0.00727   -0.21132
 30 O    -0.00000    0.01197    0.18523
 31 Sn    0.00000   -0.04192    0.98906
 32 Sn    0.00000   -0.12370    0.39197
 33 O    -0.95765   -0.03518   -0.08827
 34 O     0.95765   -0.03518   -0.08827
 35 O     0.00000   -0.04258   -0.65278
 36 O    -0.00000    0.00785    0.03786
 37 Sn    0.00000   -0.00587   -0.01901
 38 Sn    0.00000   -0.03235    0.00440
 39 O     0.01895    0.00143    0.01436
 40 O    -0.01895    0.00143    0.01436
 41 O     0.00000   -0.00728    0.03327
 42 O    -0.00000    0.01259   -0.04266
 43 Sn   -0.00000    0.01620    0.08696
 44 Sn   -0.00000    0.00274   -0.30616
 45 O    -0.05266   -0.00212    0.09877
 46 O     0.05266   -0.00212    0.09877
 47 O     0.00000   -0.01393   -0.06007
 48 O     0.00000   -0.00245    1.34720
 49 Sn   -0.00000    0.01053   -2.19387
 50 Sn    0.00000   -0.00721    1.63891
 51 O    -2.41204    0.02303   -0.78960
 52 O     2.41204    0.02303   -0.78960
 53 O    -0.00000    0.00078   -0.15810
 54 O     0.00000   -0.00711    0.13707
 55 Sn   -0.00000    0.01470    0.98186
 56 Sn   -0.00000    0.08669    0.39479
 57 O    -0.98785   -0.01403   -0.03137
 58 O     0.98785   -0.01403   -0.03137
 59 O    -0.00000    0.02185   -0.54785
 60 O     0.00000   -0.02607    0.04717
 61 Sn   -0.00000    0.02634   -0.03075
 62 Sn   -0.00000    0.02181   -0.01378
 63 O     0.00889    0.00956   -0.00028
 64 O    -0.00889    0.00956   -0.00028
 65 O     0.00000   -0.00994   -0.00261
 66 O     0.00000   -0.02149   -0.03974
 67 Sn    0.00000   -0.02043    0.07043
 68 Sn   -0.00000    0.06798    0.05809
 69 O    -0.03064   -0.06452    0.05252
 70 O     0.03064   -0.06452    0.05252
 71 O     0.00000   -0.01419   -0.04330
 72 O    -0.00000    0.05201   -0.06396
 73 N    -0.00000    0.24380    0.08200
 74 N     0.00000   -0.13606   -0.06599

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    1.525245   24.442030    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.639630   28.615302    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.723030   28.842685    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:47  -2.76   +inf  -453.126497    3      1      
iter:   2  14:43:00  -3.64  -3.53  -453.149462    4      1      
iter:   3  14:46:11  -4.17  -3.27  -453.131274    4      1      
iter:   4  14:49:21  -4.26  -3.93  -453.127874    3      1      
iter:   5  14:52:33  -4.27  -3.74  -453.129503    3      1      
iter:   6  14:55:45  -5.32  -4.26  -453.129501    2      1      
iter:   7  14:58:56  -5.64  -4.36  -453.129680    2      1      
iter:   8  15:02:07  -5.62  -4.53  -453.129818    3      1      
iter:   9  15:05:18  -5.97  -4.52  -453.129902    2      1      
iter:  10  15:08:29  -6.41  -4.63  -453.129072    3      1      
iter:  11  15:11:40  -6.86  -4.59  -453.129671    3      1      
iter:  12  15:14:52  -7.64  -5.13  -453.129629    2      1      

Converged after 12 iterations.

Dipole moment: (-61.817451, -29.831094, -0.988886) |e|*Ang

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

Kinetic:       +809.401996
Potential:     -766.271716
External:        +0.000000
XC:            -515.310456
Entropy (-ST):   -0.556339
Local:          +19.328716
--------------------------
Free energy:   -453.407799
Extrapolated:  -453.129629

Fermi level: -7.34073

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46390    0.17202
  0   319     -7.45225    0.16735
  0   320     -7.33165    0.10607
  0   321     -7.19249    0.04112

  1   318     -7.47389    0.35160
  1   319     -7.45565    0.33749
  1   320     -7.33161    0.21209
  1   321     -6.85582    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34275
  1 Sn   -0.00000    0.00682   -2.22499
  2 Sn   -0.00000    0.01060    1.65245
  3 O    -2.38991   -0.00256   -0.77420
  4 O     2.38991   -0.00256   -0.77420
  5 O     0.00000   -0.00895   -0.17410
  6 O     0.00000   -0.00471    0.11965
  7 Sn   -0.00000    0.02834    0.97831
  8 Sn   -0.00000    0.02315    0.62014
  9 O    -0.90327    0.02991   -0.07871
 10 O     0.90327    0.02991   -0.07871
 11 O     0.00000   -0.01672   -0.44724
 12 O     0.00000   -0.00384    0.00152
 13 Sn    0.00000   -0.00018   -0.00740
 14 Sn   -0.00000    0.00058   -0.02112
 15 O     0.00437   -0.00961   -0.00516
 16 O    -0.00437   -0.00961   -0.00516
 17 O     0.00000   -0.00790    0.04411
 18 O    -0.00000    0.01522   -0.01973
 19 Sn    0.00000   -0.01220    0.06418
 20 Sn   -0.00000    0.01655    0.15259
 21 O     0.00122   -0.03761   -0.04335
 22 O    -0.00122   -0.03761   -0.04335
 23 O    -0.00000    0.03789   -0.04281
 24 O    -0.00000    0.00041    1.30680
 25 Sn    0.00000   -0.01738   -2.18591
 26 Sn    0.00000   -0.00326    1.60109
 27 O    -2.41221   -0.02038   -0.79185
 28 O     2.41221   -0.02038   -0.79185
 29 O    -0.00000    0.00727   -0.21093
 30 O    -0.00000    0.01197    0.18572
 31 Sn    0.00000   -0.04192    0.98887
 32 Sn    0.00000   -0.12370    0.39175
 33 O    -0.95763   -0.03519   -0.08784
 34 O     0.95763   -0.03519   -0.08784
 35 O     0.00000   -0.04258   -0.65230
 36 O    -0.00000    0.00784    0.03837
 37 Sn    0.00000   -0.00586   -0.01932
 38 Sn    0.00000   -0.03234    0.00435
 39 O     0.01902    0.00139    0.01474
 40 O    -0.01902    0.00139    0.01474
 41 O     0.00000   -0.00739    0.03377
 42 O    -0.00000    0.01240   -0.04246
 43 Sn   -0.00000    0.01613    0.08765
 44 Sn   -0.00000    0.00384   -0.30573
 45 O    -0.05507   -0.00482    0.10090
 46 O     0.05507   -0.00482    0.10090
 47 O     0.00000   -0.01435   -0.05952
 48 O     0.00000   -0.00244    1.34706
 49 Sn   -0.00000    0.01053   -2.19455
 50 Sn    0.00000   -0.00721    1.63830
 51 O    -2.41199    0.02303   -0.78945
 52 O     2.41199    0.02303   -0.78945
 53 O    -0.00000    0.00078   -0.15771
 54 O     0.00000   -0.00711    0.13756
 55 Sn   -0.00000    0.01470    0.98168
 56 Sn   -0.00000    0.08669    0.39457
 57 O    -0.98783   -0.01403   -0.03094
 58 O     0.98783   -0.01403   -0.03094
 59 O    -0.00000    0.02185   -0.54737
 60 O     0.00000   -0.02606    0.04767
 61 Sn   -0.00000    0.02630   -0.03104
 62 Sn   -0.00000    0.02179   -0.01408
 63 O     0.00894    0.00959    0.00007
 64 O    -0.00894    0.00959    0.00007
 65 O     0.00000   -0.00979   -0.00219
 66 O     0.00000   -0.02129   -0.03963
 67 Sn    0.00000   -0.02047    0.07141
 68 Sn   -0.00000    0.06728    0.05932
 69 O    -0.03073   -0.06464    0.05255
 70 O     0.03073   -0.06464    0.05255
 71 O     0.00000   -0.01418   -0.04310
 72 O    -0.00000    0.06992   -0.08142
 73 N    -0.00000    0.40596    0.07420
 74 N     0.00000   -0.30988   -0.10802

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    1.523233   24.441864    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.656450   28.613427    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.737335   28.851490    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:38:35  -2.93   +inf  -453.137931    3      1      
iter:   2  15:41:50  -3.80  -3.57  -453.124115    4      1      
iter:   3  15:45:04  -4.32  -3.27  -453.131514    4      1      
iter:   4  15:48:16  -4.17  -4.09  -453.130441    3      1      
iter:   5  15:51:28  -4.67  -4.40  -453.130851    3      1      
iter:   6  15:54:38  -5.31  -4.45  -453.130428    2      1      
iter:   7  15:57:50  -5.92  -4.46  -453.130581    3      1      
iter:   8  16:01:03  -5.82  -4.62  -453.130766    3      1      
iter:   9  16:04:14  -6.19  -4.57  -453.130225    2      1      
iter:  10  16:07:26  -6.43  -4.55  -453.130501    3      1      
iter:  11  16:10:37  -7.07  -4.87  -453.130511    2      1      
iter:  12  16:13:47  -7.14  -4.97  -453.130680    2      1      
iter:  13  16:17:00  -7.98  -5.08  -453.130577    2      1      

Converged after 13 iterations.

Dipole moment: (-61.817457, -29.616012, -0.988859) |e|*Ang

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

Kinetic:       +809.463663
Potential:     -766.322749
External:        +0.000000
XC:            -515.320784
Entropy (-ST):   -0.556276
Local:          +19.327430
--------------------------
Free energy:   -453.408715
Extrapolated:  -453.130577

Fermi level: -7.34033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46344    0.17200
  0   319     -7.45180    0.16734
  0   320     -7.33129    0.10609
  0   321     -7.19201    0.04110

  1   318     -7.47348    0.35159
  1   319     -7.45520    0.33745
  1   320     -7.33125    0.21214
  1   321     -6.85533    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34288
  1 Sn   -0.00000    0.00682   -2.22401
  2 Sn   -0.00000    0.01060    1.65321
  3 O    -2.39021   -0.00256   -0.77476
  4 O     2.39021   -0.00256   -0.77476
  5 O     0.00000   -0.00895   -0.17475
  6 O     0.00000   -0.00471    0.11900
  7 Sn   -0.00000    0.02833    0.97834
  8 Sn   -0.00000    0.02316    0.62006
  9 O    -0.90333    0.02991   -0.07915
 10 O     0.90333    0.02991   -0.07915
 11 O     0.00000   -0.01673   -0.44754
 12 O     0.00000   -0.00385    0.00134
 13 Sn    0.00000   -0.00021   -0.00746
 14 Sn   -0.00000    0.00063   -0.02108
 15 O     0.00432   -0.00963   -0.00529
 16 O    -0.00432   -0.00963   -0.00529
 17 O     0.00000   -0.00793    0.04432
 18 O    -0.00000    0.01527   -0.01928
 19 Sn    0.00000   -0.01221    0.06350
 20 Sn   -0.00000    0.01469    0.14395
 21 O     0.00193   -0.03836   -0.04373
 22 O    -0.00193   -0.03836   -0.04373
 23 O    -0.00000    0.03781   -0.04359
 24 O    -0.00000    0.00041    1.30693
 25 Sn    0.00000   -0.01739   -2.18492
 26 Sn    0.00000   -0.00326    1.60186
 27 O    -2.41250   -0.02038   -0.79241
 28 O     2.41250   -0.02038   -0.79241
 29 O    -0.00000    0.00727   -0.21156
 30 O    -0.00000    0.01197    0.18507
 31 Sn    0.00000   -0.04191    0.98893
 32 Sn    0.00000   -0.12370    0.39169
 33 O    -0.95769   -0.03519   -0.08828
 34 O     0.95769   -0.03519   -0.08828
 35 O     0.00000   -0.04258   -0.65261
 36 O    -0.00000    0.00785    0.03817
 37 Sn    0.00000   -0.00578   -0.01935
 38 Sn    0.00000   -0.03240    0.00447
 39 O     0.01899    0.00139    0.01463
 40 O    -0.01899    0.00139    0.01463
 41 O     0.00000   -0.00743    0.03406
 42 O    -0.00000    0.01232   -0.04198
 43 Sn   -0.00000    0.01662    0.08583
 44 Sn   -0.00000    0.00475   -0.30887
 45 O    -0.05526   -0.00514    0.10151
 46 O     0.05526   -0.00514    0.10151
 47 O     0.00000   -0.01430   -0.06038
 48 O     0.00000   -0.00242    1.34719
 49 Sn   -0.00000    0.01054   -2.19356
 50 Sn    0.00000   -0.00721    1.63908
 51 O    -2.41229    0.02303   -0.79002
 52 O     2.41229    0.02303   -0.79002
 53 O    -0.00000    0.00077   -0.15836
 54 O     0.00000   -0.00711    0.13692
 55 Sn   -0.00000    0.01470    0.98170
 56 Sn   -0.00000    0.08669    0.39451
 57 O    -0.98789   -0.01403   -0.03138
 58 O     0.98789   -0.01403   -0.03138
 59 O    -0.00000    0.02185   -0.54767
 60 O     0.00000   -0.02606    0.04750
 61 Sn   -0.00000    0.02625   -0.03110
 62 Sn   -0.00000    0.02181   -0.01410
 63 O     0.00888    0.00962   -0.00006
 64 O    -0.00888    0.00962   -0.00006
 65 O     0.00000   -0.00974   -0.00198
 66 O     0.00000   -0.02125   -0.03938
 67 Sn    0.00000   -0.02085    0.07038
 68 Sn   -0.00000    0.06757    0.05843
 69 O    -0.03086   -0.06471    0.05272
 70 O     0.03086   -0.06471    0.05272
 71 O     0.00000   -0.01425   -0.04392
 72 O    -0.00000    0.07304   -0.07114
 73 N    -0.00000    0.29567    0.03293
 74 N     0.00000   -0.23052   -0.04876

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    1.521024   24.442894    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.673949   28.611405    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.753033   28.862861    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:34:16  -2.84   +inf  -453.127041    3      1      
iter:   2  16:37:33  -3.70  -3.59  -453.146293    4      1      
iter:   3  16:40:48  -4.23  -3.34  -453.131278    4      1      
iter:   4  16:44:01  -4.24  -3.98  -453.128179    3      1      
iter:   5  16:47:13  -4.32  -3.78  -453.129876    3      1      
iter:   6  16:50:24  -5.37  -4.30  -453.129857    2      1      
iter:   7  16:53:35  -5.67  -4.39  -453.130035    3      1      
iter:   8  16:56:47  -5.70  -4.52  -453.130031    3      1      
iter:   9  16:59:59  -5.99  -4.55  -453.130241    3      1      
iter:  10  17:03:10  -6.54  -4.59  -453.129512    3      1      
iter:  11  17:06:21  -6.93  -4.63  -453.130117    3      1      
iter:  12  17:09:31  -7.06  -4.86  -453.129915    2      1      
iter:  13  17:12:42  -7.78  -5.11  -453.129916    2      1      

Converged after 13 iterations.

Dipole moment: (-61.817514, -29.403372, -0.988560) |e|*Ang

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

Kinetic:       +809.180115
Potential:     -766.087174
External:        +0.000000
XC:            -515.270468
Entropy (-ST):   -0.556233
Local:          +19.325727
--------------------------
Free energy:   -453.408033
Extrapolated:  -453.129916

Fermi level: -7.34050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46378    0.17207
  0   319     -7.45198    0.16734
  0   320     -7.33143    0.10608
  0   321     -7.19238    0.04116

  1   318     -7.47372    0.35165
  1   319     -7.45535    0.33744
  1   320     -7.33139    0.21211
  1   321     -6.85572    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34266
  1 Sn   -0.00000    0.00682   -2.22501
  2 Sn   -0.00000    0.01060    1.65206
  3 O    -2.38993   -0.00256   -0.77406
  4 O     2.38993   -0.00256   -0.77406
  5 O     0.00000   -0.00896   -0.17395
  6 O     0.00000   -0.00471    0.11965
  7 Sn   -0.00000    0.02833    0.97830
  8 Sn   -0.00000    0.02316    0.62008
  9 O    -0.90328    0.02991   -0.07878
 10 O     0.90328    0.02991   -0.07878
 11 O     0.00000   -0.01673   -0.44731
 12 O     0.00000   -0.00385    0.00150
 13 Sn    0.00000   -0.00011   -0.00769
 14 Sn   -0.00000    0.00064   -0.02119
 15 O     0.00443   -0.00962   -0.00525
 16 O    -0.00443   -0.00962   -0.00525
 17 O     0.00000   -0.00798    0.04417
 18 O    -0.00000    0.01529   -0.02001
 19 Sn    0.00000   -0.01232    0.06590
 20 Sn   -0.00000    0.01412    0.16050
 21 O     0.00199   -0.03812   -0.04460
 22 O    -0.00199   -0.03812   -0.04460
 23 O    -0.00000    0.03798   -0.04199
 24 O    -0.00000    0.00041    1.30671
 25 Sn    0.00000   -0.01739   -2.18592
 26 Sn    0.00000   -0.00326    1.60071
 27 O    -2.41222   -0.02038   -0.79171
 28 O     2.41222   -0.02038   -0.79171
 29 O    -0.00000    0.00727   -0.21078
 30 O    -0.00000    0.01197    0.18571
 31 Sn    0.00000   -0.04191    0.98889
 32 Sn    0.00000   -0.12370    0.39168
 33 O    -0.95764   -0.03519   -0.08791
 34 O     0.95764   -0.03519   -0.08791
 35 O     0.00000   -0.04258   -0.65239
 36 O    -0.00000    0.00785    0.03833
 37 Sn    0.00000   -0.00587   -0.01957
 38 Sn    0.00000   -0.03238    0.00443
 39 O     0.01911    0.00138    0.01468
 40 O    -0.01911    0.00138    0.01468
 41 O     0.00000   -0.00748    0.03397
 42 O    -0.00000    0.01216   -0.04260
 43 Sn   -0.00000    0.01668    0.08749
 44 Sn   -0.00000    0.00574   -0.30661
 45 O    -0.05648   -0.00653    0.10218
 46 O     0.05648   -0.00653    0.10218
 47 O     0.00000   -0.01457   -0.05886
 48 O     0.00000   -0.00244    1.34698
 49 Sn   -0.00000    0.01053   -2.19457
 50 Sn    0.00000   -0.00721    1.63793
 51 O    -2.41201    0.02303   -0.78931
 52 O     2.41201    0.02303   -0.78931
 53 O    -0.00000    0.00078   -0.15755
 54 O     0.00000   -0.00711    0.13756
 55 Sn   -0.00000    0.01470    0.98167
 56 Sn   -0.00000    0.08669    0.39449
 57 O    -0.98784   -0.01403   -0.03102
 58 O     0.98784   -0.01403   -0.03102
 59 O    -0.00000    0.02186   -0.54745
 60 O     0.00000   -0.02606    0.04765
 61 Sn   -0.00000    0.02623   -0.03126
 62 Sn   -0.00000    0.02178   -0.01428
 63 O     0.00901    0.00963   -0.00004
 64 O    -0.00901    0.00963   -0.00004
 65 O     0.00000   -0.00965   -0.00212
 66 O     0.00000   -0.02110   -0.04010
 67 Sn    0.00000   -0.02086    0.07243
 68 Sn   -0.00000    0.06712    0.06152
 69 O    -0.03094   -0.06470    0.05259
 70 O     0.03094   -0.06470    0.05259
 71 O     0.00000   -0.01413   -0.04239
 72 O    -0.00000    0.08663   -0.08920
 73 N    -0.00000    0.46982    0.07488
 74 N     0.00000   -0.42030   -0.10144

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   OSn   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    1.519607   24.442961    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.689661   28.611436    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.766443   28.873231    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:29:56  -2.95   +inf  -453.133135    2      1      
iter:   2  17:33:11  -3.84  -3.74  -453.124224    3      1      
iter:   3  17:36:26  -4.39  -3.50  -453.130210    3      1      
iter:   4  17:39:38  -4.09  -4.11  -453.128261    3      1      
iter:   5  17:42:48  -4.95  -4.14  -453.129226    3      1      
iter:   6  17:46:00  -5.58  -4.51  -453.128949    2      1      
iter:   7  17:49:12  -5.65  -4.59  -453.128937    3      1      
iter:   8  17:52:25  -5.73  -4.70  -453.129057    3      1      
iter:   9  17:55:36  -6.41  -4.88  -453.128734    2      1      
iter:  10  17:58:46  -6.76  -4.84  -453.128928    2      1      
iter:  11  18:01:59  -7.37  -5.12  -453.129001    2      1      
iter:  12  18:05:11  -7.62  -5.39  -453.128948    2      1      

Converged after 12 iterations.

Dipole moment: (-61.817527, -29.224776, -0.988526) |e|*Ang

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

Kinetic:       +809.168154
Potential:     -766.079839
External:        +0.000000
XC:            -515.265460
Entropy (-ST):   -0.556224
Local:          +19.326308
--------------------------
Free energy:   -453.407060
Extrapolated:  -453.128948

Fermi level: -7.34043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46375    0.17208
  0   319     -7.45191    0.16734
  0   320     -7.33142    0.10611
  0   321     -7.19197    0.04105

  1   318     -7.47373    0.35171
  1   319     -7.45528    0.33744
  1   320     -7.33138    0.21218
  1   321     -6.85526    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34237
  1 Sn   -0.00000    0.00682   -2.22442
  2 Sn   -0.00000    0.01060    1.65222
  3 O    -2.39039   -0.00256   -0.77500
  4 O     2.39039   -0.00256   -0.77500
  5 O     0.00000   -0.00895   -0.17457
  6 O     0.00000   -0.00471    0.11919
  7 Sn   -0.00000    0.02833    0.97811
  8 Sn   -0.00000    0.02317    0.61986
  9 O    -0.90334    0.02991   -0.07910
 10 O     0.90334    0.02991   -0.07910
 11 O     0.00000   -0.01673   -0.44739
 12 O     0.00000   -0.00386    0.00157
 13 Sn    0.00000   -0.00012   -0.00799
 14 Sn   -0.00000    0.00069   -0.02138
 15 O     0.00438   -0.00964   -0.00527
 16 O    -0.00438   -0.00964   -0.00527
 17 O     0.00000   -0.00803    0.04446
 18 O    -0.00000    0.01529   -0.01962
 19 Sn    0.00000   -0.01229    0.06539
 20 Sn   -0.00000    0.01306    0.15898
 21 O     0.00223   -0.03848   -0.04467
 22 O    -0.00223   -0.03848   -0.04467
 23 O    -0.00000    0.03792   -0.04295
 24 O    -0.00000    0.00041    1.30642
 25 Sn    0.00000   -0.01739   -2.18533
 26 Sn    0.00000   -0.00326    1.60086
 27 O    -2.41268   -0.02038   -0.79266
 28 O     2.41268   -0.02038   -0.79266
 29 O    -0.00000    0.00727   -0.21138
 30 O    -0.00000    0.01197    0.18525
 31 Sn    0.00000   -0.04191    0.98872
 32 Sn    0.00000   -0.12371    0.39147
 33 O    -0.95769   -0.03519   -0.08822
 34 O     0.95769   -0.03519   -0.08822
 35 O     0.00000   -0.04258   -0.65247
 36 O    -0.00000    0.00785    0.03836
 37 Sn    0.00000   -0.00582   -0.01981
 38 Sn    0.00000   -0.03242    0.00434
 39 O     0.01907    0.00137    0.01468
 40 O    -0.01907    0.00137    0.01468
 41 O     0.00000   -0.00748    0.03432
 42 O    -0.00000    0.01211   -0.04206
 43 Sn   -0.00000    0.01695    0.08619
 44 Sn   -0.00000    0.00630   -0.30888
 45 O    -0.05680   -0.00691    0.10292
 46 O     0.05680   -0.00691    0.10292
 47 O     0.00000   -0.01452   -0.05977
 48 O     0.00000   -0.00243    1.34668
 49 Sn   -0.00000    0.01054   -2.19397
 50 Sn    0.00000   -0.00721    1.63809
 51 O    -2.41247    0.02303   -0.79026
 52 O     2.41247    0.02303   -0.79026
 53 O    -0.00000    0.00078   -0.15817
 54 O     0.00000   -0.00711    0.13711
 55 Sn   -0.00000    0.01470    0.98148
 56 Sn   -0.00000    0.08669    0.39429
 57 O    -0.98789   -0.01402   -0.03133
 58 O     0.98789   -0.01402   -0.03133
 59 O    -0.00000    0.02186   -0.54754
 60 O     0.00000   -0.02605    0.04769
 61 Sn   -0.00000    0.02619   -0.03149
 62 Sn   -0.00000    0.02177   -0.01450
 63 O     0.00895    0.00966   -0.00004
 64 O    -0.00895    0.00966   -0.00004
 65 O     0.00000   -0.00962   -0.00177
 66 O     0.00000   -0.02105   -0.03972
 67 Sn    0.00000   -0.02110    0.07155
 68 Sn   -0.00000    0.06730    0.06070
 69 O    -0.03111   -0.06471    0.05290
 70 O     0.03111   -0.06471    0.05290
 71 O     0.00000   -0.01420   -0.04317
 72 O    -0.00000    0.09233   -0.08998
 73 N    -0.00000    0.38723    0.07959
 74 N     0.00000   -0.44278   -0.13882

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   OSn   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    1.518630   24.443593    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.704602   28.611488    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.779160   28.883690    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:25:28  -2.98   +inf  -453.132095    3      1      
iter:   2  18:28:43  -3.87  -3.80  -453.125598    3      1      
iter:   3  18:31:56  -4.42  -3.62  -453.130280    3      1      
iter:   4  18:35:07  -4.48  -4.10  -453.130350    3      1      
iter:   5  18:38:18  -4.45  -4.00  -453.129091    3      1      
iter:   6  18:41:30  -5.54  -4.55  -453.129148    2      1      
iter:   7  18:44:42  -5.64  -4.65  -453.129016    3      1      
iter:   8  18:47:52  -5.94  -4.69  -453.129853    3      1      
iter:   9  18:51:03  -6.16  -4.46  -453.129092    3      1      
iter:  10  18:54:14  -6.50  -4.66  -453.128990    2      1      
iter:  11  18:57:25  -6.94  -5.03  -453.129057    2      1      
iter:  12  19:00:32  -7.66  -5.20  -453.129066    2      1      

Converged after 12 iterations.

Dipole moment: (-61.817566, -29.063250, -0.988389) |e|*Ang

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

Kinetic:       +809.079162
Potential:     -766.009045
External:        +0.000000
XC:            -515.248003
Entropy (-ST):   -0.556168
Local:          +19.326904
--------------------------
Free energy:   -453.407150
Extrapolated:  -453.129066

Fermi level: -7.34004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46340    0.17210
  0   319     -7.45146    0.16731
  0   320     -7.33101    0.10610
  0   321     -7.19186    0.04115

  1   318     -7.47337    0.35172
  1   319     -7.45482    0.33738
  1   320     -7.33097    0.21215
  1   321     -6.85520    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34246
  1 Sn   -0.00000    0.00682   -2.22406
  2 Sn   -0.00000    0.01060    1.65290
  3 O    -2.39008   -0.00256   -0.77440
  4 O     2.39008   -0.00256   -0.77440
  5 O     0.00000   -0.00895   -0.17434
  6 O     0.00000   -0.00471    0.11918
  7 Sn   -0.00000    0.02833    0.97835
  8 Sn   -0.00000    0.02315    0.62005
  9 O    -0.90333    0.02991   -0.07914
 10 O     0.90333    0.02991   -0.07914
 11 O     0.00000   -0.01672   -0.44760
 12 O     0.00000   -0.00385    0.00133
 13 Sn    0.00000   -0.00012   -0.00775
 14 Sn   -0.00000    0.00062   -0.02114
 15 O     0.00443   -0.00963   -0.00534
 16 O    -0.00443   -0.00963   -0.00534
 17 O     0.00000   -0.00799    0.04439
 18 O    -0.00000    0.01536   -0.01959
 19 Sn    0.00000   -0.01212    0.06559
 20 Sn   -0.00000    0.01278    0.16997
 21 O     0.00201   -0.03775   -0.04465
 22 O    -0.00201   -0.03775   -0.04465
 23 O    -0.00000    0.03814   -0.04329
 24 O    -0.00000    0.00041    1.30651
 25 Sn    0.00000   -0.01739   -2.18498
 26 Sn    0.00000   -0.00326    1.60155
 27 O    -2.41237   -0.02038   -0.79204
 28 O     2.41237   -0.02038   -0.79204
 29 O    -0.00000    0.00727   -0.21117
 30 O    -0.00000    0.01197    0.18524
 31 Sn    0.00000   -0.04191    0.98892
 32 Sn    0.00000   -0.12370    0.39167
 33 O    -0.95769   -0.03518   -0.08827
 34 O     0.95769   -0.03518   -0.08827
 35 O     0.00000   -0.04258   -0.65268
 36 O    -0.00000    0.00785    0.03818
 37 Sn    0.00000   -0.00586   -0.01974
 38 Sn    0.00000   -0.03238    0.00455
 39 O     0.01911    0.00139    0.01457
 40 O    -0.01911    0.00139    0.01457
 41 O     0.00000   -0.00752    0.03434
 42 O    -0.00000    0.01206   -0.04217
 43 Sn   -0.00000    0.01658    0.08652
 44 Sn   -0.00000    0.00645   -0.30918
 45 O    -0.05790   -0.00810    0.10369
 46 O     0.05790   -0.00810    0.10369
 47 O     0.00000   -0.01466   -0.06003
 48 O     0.00000   -0.00244    1.34677
 49 Sn   -0.00000    0.01054   -2.19361
 50 Sn    0.00000   -0.00721    1.63876
 51 O    -2.41216    0.02303   -0.78965
 52 O     2.41216    0.02303   -0.78965
 53 O    -0.00000    0.00078   -0.15795
 54 O     0.00000   -0.00711    0.13709
 55 Sn   -0.00000    0.01470    0.98171
 56 Sn   -0.00000    0.08669    0.39449
 57 O    -0.98789   -0.01403   -0.03138
 58 O     0.98789   -0.01403   -0.03138
 59 O    -0.00000    0.02186   -0.54773
 60 O     0.00000   -0.02606    0.04749
 61 Sn   -0.00000    0.02623   -0.03138
 62 Sn   -0.00000    0.02180   -0.01429
 63 O     0.00901    0.00963   -0.00014
 64 O    -0.00901    0.00963   -0.00014
 65 O     0.00000   -0.00961   -0.00187
 66 O     0.00000   -0.02109   -0.03967
 67 Sn    0.00000   -0.02092    0.07154
 68 Sn   -0.00000    0.06728    0.06034
 69 O    -0.03109   -0.06478    0.05265
 70 O     0.03109   -0.06478    0.05265
 71 O     0.00000   -0.01428   -0.04368
 72 O    -0.00000    0.10170   -0.10494
 73 N    -0.00000    0.61556    0.08459
 74 N     0.00000   -0.45624   -0.16702

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   OSn   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    1.517680   24.443999    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.719400   28.612913    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.791914   28.894511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:17:44  -2.99   +inf  -453.130883    2      1      
iter:   2  19:20:59  -3.89  -3.90  -453.126455    3      1      
iter:   3  19:24:14  -4.45  -3.75  -453.130277    3      1      
iter:   4  19:27:29  -4.30  -4.04  -453.129819    3      1      
iter:   5  19:30:43  -4.51  -4.03  -453.128505    3      1      
iter:   6  19:33:55  -5.62  -4.54  -453.128612    2      1      
iter:   7  19:37:06  -5.80  -4.66  -453.128553    3      1      
iter:   8  19:40:18  -5.97  -4.72  -453.129397    3      1      
iter:   9  19:43:29  -6.09  -4.47  -453.128604    3      1      
iter:  10  19:46:41  -6.55  -4.74  -453.128580    2      1      
iter:  11  19:49:52  -7.00  -5.14  -453.128614    2      1      
iter:  12  19:53:03  -7.49  -5.20  -453.128585    2      1      

Converged after 12 iterations.

Dipole moment: (-61.817589, -28.911666, -0.988200) |e|*Ang

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

Kinetic:       +809.004373
Potential:     -765.950551
External:        +0.000000
XC:            -515.232016
Entropy (-ST):   -0.556077
Local:          +19.327648
--------------------------
Free energy:   -453.406624
Extrapolated:  -453.128585

Fermi level: -7.33987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46331    0.17213
  0   319     -7.45125    0.16730
  0   320     -7.33080    0.10607
  0   321     -7.19166    0.04114

  1   318     -7.47326    0.35177
  1   319     -7.45461    0.33735
  1   320     -7.33076    0.21211
  1   321     -6.85497    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34271
  1 Sn   -0.00000    0.00682   -2.22410
  2 Sn   -0.00000    0.01060    1.65313
  3 O    -2.39014   -0.00256   -0.77460
  4 O     2.39014   -0.00256   -0.77460
  5 O     0.00000   -0.00896   -0.17456
  6 O     0.00000   -0.00471    0.11916
  7 Sn   -0.00000    0.02833    0.97813
  8 Sn   -0.00000    0.02316    0.61980
  9 O    -0.90333    0.02991   -0.07918
 10 O     0.90333    0.02991   -0.07918
 11 O     0.00000   -0.01673   -0.44750
 12 O     0.00000   -0.00386    0.00146
 13 Sn    0.00000   -0.00012   -0.00803
 14 Sn   -0.00000    0.00066   -0.02137
 15 O     0.00444   -0.00964   -0.00536
 16 O    -0.00444   -0.00964   -0.00536
 17 O     0.00000   -0.00800    0.04454
 18 O    -0.00000    0.01534   -0.01977
 19 Sn    0.00000   -0.01205    0.06596
 20 Sn   -0.00000    0.01261    0.17457
 21 O     0.00193   -0.03754   -0.04494
 22 O    -0.00193   -0.03754   -0.04494
 23 O    -0.00000    0.03822   -0.04328
 24 O    -0.00000    0.00041    1.30675
 25 Sn    0.00000   -0.01738   -2.18502
 26 Sn    0.00000   -0.00326    1.60177
 27 O    -2.41243   -0.02038   -0.79225
 28 O     2.41243   -0.02038   -0.79225
 29 O    -0.00000    0.00727   -0.21139
 30 O    -0.00000    0.01197    0.18522
 31 Sn    0.00000   -0.04191    0.98872
 32 Sn    0.00000   -0.12370    0.39142
 33 O    -0.95769   -0.03519   -0.08830
 34 O     0.95769   -0.03519   -0.08830
 35 O     0.00000   -0.04258   -0.65258
 36 O    -0.00000    0.00786    0.03830
 37 Sn    0.00000   -0.00584   -0.01993
 38 Sn    0.00000   -0.03239    0.00436
 39 O     0.01913    0.00137    0.01457
 40 O    -0.01913    0.00137    0.01457
 41 O     0.00000   -0.00755    0.03443
 42 O    -0.00000    0.01203   -0.04229
 43 Sn   -0.00000    0.01658    0.08660
 44 Sn   -0.00000    0.00674   -0.30912
 45 O    -0.05860   -0.00882    0.10422
 46 O     0.05860   -0.00882    0.10422
 47 O     0.00000   -0.01478   -0.05995
 48 O     0.00000   -0.00245    1.34702
 49 Sn   -0.00000    0.01053   -2.19366
 50 Sn    0.00000   -0.00721    1.63899
 51 O    -2.41222    0.02303   -0.78985
 52 O     2.41222    0.02303   -0.78985
 53 O    -0.00000    0.00078   -0.15817
 54 O     0.00000   -0.00711    0.13707
 55 Sn   -0.00000    0.01470    0.98150
 56 Sn   -0.00000    0.08669    0.39424
 57 O    -0.98789   -0.01403   -0.03141
 58 O     0.98789   -0.01403   -0.03141
 59 O    -0.00000    0.02186   -0.54764
 60 O     0.00000   -0.02606    0.04761
 61 Sn   -0.00000    0.02620   -0.03160
 62 Sn   -0.00000    0.02177   -0.01454
 63 O     0.00902    0.00966   -0.00016
 64 O    -0.00902    0.00966   -0.00016
 65 O     0.00000   -0.00956   -0.00179
 66 O     0.00000   -0.02101   -0.03992
 67 Sn    0.00000   -0.02101    0.07167
 68 Sn   -0.00000    0.06722    0.06087
 69 O    -0.03118   -0.06480    0.05264
 70 O     0.03118   -0.06480    0.05264
 71 O     0.00000   -0.01426   -0.04378
 72 O    -0.00000    0.10860   -0.11102
 73 N    -0.00000    0.59273    0.08997
 74 N     0.00000   -0.54548   -0.19400

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  Sn                
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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    1.515920   24.445552    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.735600   28.614046    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.806011   28.906612    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:13:10  -2.90   +inf  -453.124980    3      1      
iter:   2  20:16:23  -3.77  -3.60  -453.143454    4      1      
iter:   3  20:19:34  -4.31  -3.35  -453.129002    4      1      
iter:   4  20:22:46  -4.22  -4.01  -453.126033    3      1      
iter:   5  20:25:58  -4.40  -3.82  -453.127846    3      1      
iter:   6  20:29:09  -5.50  -4.33  -453.127775    2      1      
iter:   7  20:32:22  -5.80  -4.43  -453.127919    2      1      
iter:   8  20:35:33  -5.75  -4.57  -453.127912    3      1      
iter:   9  20:38:44  -6.02  -4.59  -453.128100    2      1      
iter:  10  20:41:56  -6.56  -4.62  -453.127702    2      1      
iter:  11  20:45:07  -6.94  -4.83  -453.127996    2      1      
iter:  12  20:48:19  -7.24  -4.94  -453.127804    2      1      
iter:  13  20:51:30  -7.83  -5.10  -453.127830    2      1      

Converged after 13 iterations.

Dipole moment: (-61.817663, -28.754660, -0.988161) |e|*Ang

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

Kinetic:       +808.790382
Potential:     -765.778149
External:        +0.000000
XC:            -515.191374
Entropy (-ST):   -0.556000
Local:          +19.329312
--------------------------
Free energy:   -453.405831
Extrapolated:  -453.127830

Fermi level: -7.33997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46355    0.17219
  0   319     -7.45132    0.16728
  0   320     -7.33085    0.10605
  0   321     -7.19194    0.04120

  1   318     -7.47344    0.35183
  1   319     -7.45466    0.33731
  1   320     -7.33082    0.21206
  1   321     -6.85527    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34278
  1 Sn   -0.00000    0.00682   -2.22493
  2 Sn   -0.00000    0.01060    1.65229
  3 O    -2.38999   -0.00256   -0.77411
  4 O     2.38999   -0.00256   -0.77411
  5 O     0.00000   -0.00896   -0.17391
  6 O     0.00000   -0.00471    0.11972
  7 Sn   -0.00000    0.02833    0.97816
  8 Sn   -0.00000    0.02316    0.61985
  9 O    -0.90329    0.02991   -0.07876
 10 O     0.90329    0.02991   -0.07876
 11 O     0.00000   -0.01673   -0.44721
 12 O     0.00000   -0.00386    0.00168
 13 Sn    0.00000   -0.00004   -0.00820
 14 Sn   -0.00000    0.00066   -0.02143
 15 O     0.00452   -0.00963   -0.00520
 16 O    -0.00452   -0.00963   -0.00520
 17 O     0.00000   -0.00803    0.04445
 18 O    -0.00000    0.01539   -0.01997
 19 Sn    0.00000   -0.01216    0.06711
 20 Sn   -0.00000    0.01170    0.19709
 21 O     0.00146   -0.03655   -0.04495
 22 O    -0.00146   -0.03655   -0.04495
 23 O    -0.00000    0.03842   -0.04281
 24 O    -0.00000    0.00041    1.30683
 25 Sn    0.00000   -0.01739   -2.18585
 26 Sn    0.00000   -0.00326    1.60094
 27 O    -2.41228   -0.02038   -0.79175
 28 O     2.41228   -0.02038   -0.79175
 29 O    -0.00000    0.00727   -0.21073
 30 O    -0.00000    0.01197    0.18578
 31 Sn    0.00000   -0.04191    0.98875
 32 Sn    0.00000   -0.12370    0.39145
 33 O    -0.95765   -0.03519   -0.08789
 34 O     0.95765   -0.03519   -0.08789
 35 O     0.00000   -0.04258   -0.65229
 36 O    -0.00000    0.00785    0.03853
 37 Sn    0.00000   -0.00593   -0.02010
 38 Sn    0.00000   -0.03237    0.00439
 39 O     0.01921    0.00136    0.01473
 40 O    -0.01921    0.00136    0.01473
 41 O     0.00000   -0.00761    0.03462
 42 O    -0.00000    0.01186   -0.04236
 43 Sn   -0.00000    0.01669    0.08737
 44 Sn   -0.00000    0.00776   -0.30883
 45 O    -0.06005   -0.01065    0.10547
 46 O     0.06005   -0.01065    0.10547
 47 O     0.00000   -0.01503   -0.05955
 48 O     0.00000   -0.00244    1.34710
 49 Sn   -0.00000    0.01053   -2.19449
 50 Sn    0.00000   -0.00721    1.63815
 51 O    -2.41207    0.02303   -0.78936
 52 O     2.41207    0.02303   -0.78936
 53 O    -0.00000    0.00078   -0.15751
 54 O     0.00000   -0.00711    0.13763
 55 Sn   -0.00000    0.01470    0.98153
 56 Sn   -0.00000    0.08669    0.39427
 57 O    -0.98785   -0.01403   -0.03100
 58 O     0.98785   -0.01403   -0.03100
 59 O    -0.00000    0.02187   -0.54735
 60 O     0.00000   -0.02605    0.04784
 61 Sn   -0.00000    0.02621   -0.03169
 62 Sn   -0.00000    0.02175   -0.01461
 63 O     0.00910    0.00966   -0.00001
 64 O    -0.00910    0.00966   -0.00001
 65 O     0.00000   -0.00951   -0.00167
 66 O     0.00000   -0.02088   -0.04010
 67 Sn    0.00000   -0.02106    0.07272
 68 Sn   -0.00000    0.06667    0.06183
 69 O    -0.03123   -0.06484    0.05268
 70 O     0.03123   -0.06484    0.05268
 71 O     0.00000   -0.01421   -0.04333
 72 O    -0.00000    0.12192   -0.13837
 73 N    -0.00000    0.68715    0.12259
 74 N     0.00000   -0.66828   -0.21913

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                N                  
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O       O  SnO             
         Sn   O      O             
             Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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    1.513830   24.447387    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.752748   28.616150    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.821020   28.919846    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:08:51  -2.85   +inf  -453.122490    3      1      
iter:   2  21:12:04  -3.72  -3.57  -453.142527    4      1      
iter:   3  21:15:17  -4.25  -3.32  -453.127074    4      1      
iter:   4  21:18:29  -4.49  -3.89  -453.124306    3      1      
iter:   5  21:21:40  -4.27  -3.83  -453.125002    3      1      
iter:   6  21:24:52  -5.34  -4.22  -453.125184    2      1      
iter:   7  21:28:04  -5.58  -4.37  -453.125331    2      1      
iter:   8  21:31:15  -5.72  -4.46  -453.125359    3      1      
iter:   9  21:34:27  -5.89  -4.54  -453.125757    2      1      
iter:  10  21:37:38  -6.32  -4.53  -453.124889    3      1      
iter:  11  21:40:49  -6.70  -4.60  -453.125452    3      1      
iter:  12  21:44:00  -6.81  -4.81  -453.125242    2      1      
iter:  13  21:47:09  -7.46  -5.05  -453.125256    2      1      

Converged after 13 iterations.

Dipole moment: (-61.817758, -28.598300, -0.987915) |e|*Ang

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

Kinetic:       +808.542367
Potential:     -765.578238
External:        +0.000000
XC:            -515.143671
Entropy (-ST):   -0.555844
Local:          +19.332208
--------------------------
Free energy:   -453.403177
Extrapolated:  -453.125256

Fermi level: -7.33987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46366    0.17227
  0   319     -7.45111    0.16724
  0   320     -7.33071    0.10603
  0   321     -7.19182    0.04119

  1   318     -7.47353    0.35197
  1   319     -7.45443    0.33721
  1   320     -7.33067    0.21202
  1   321     -6.85512    0.00346



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34298
  1 Sn   -0.00000    0.00682   -2.22534
  2 Sn   -0.00000    0.01060    1.65194
  3 O    -2.38998   -0.00256   -0.77425
  4 O     2.38998   -0.00256   -0.77425
  5 O     0.00000   -0.00896   -0.17399
  6 O     0.00000   -0.00471    0.11981
  7 Sn   -0.00000    0.02833    0.97805
  8 Sn   -0.00000    0.02316    0.61967
  9 O    -0.90332    0.02991   -0.07869
 10 O     0.90332    0.02991   -0.07869
 11 O     0.00000   -0.01673   -0.44704
 12 O     0.00000   -0.00386    0.00191
 13 Sn    0.00000    0.00000   -0.00853
 14 Sn   -0.00000    0.00065   -0.02159
 15 O     0.00456   -0.00962   -0.00503
 16 O    -0.00456   -0.00962   -0.00503
 17 O     0.00000   -0.00803    0.04477
 18 O    -0.00000    0.01543   -0.01988
 19 Sn    0.00000   -0.01198    0.06798
 20 Sn   -0.00000    0.01097    0.22266
 21 O     0.00069   -0.03501   -0.04464
 22 O    -0.00069   -0.03501   -0.04464
 23 O    -0.00000    0.03866   -0.04287
 24 O    -0.00000    0.00041    1.30704
 25 Sn    0.00000   -0.01738   -2.18627
 26 Sn    0.00000   -0.00326    1.60058
 27 O    -2.41227   -0.02038   -0.79190
 28 O     2.41227   -0.02038   -0.79190
 29 O    -0.00000    0.00727   -0.21082
 30 O    -0.00000    0.01197    0.18587
 31 Sn    0.00000   -0.04191    0.98863
 32 Sn    0.00000   -0.12370    0.39127
 33 O    -0.95769   -0.03519   -0.08781
 34 O     0.95769   -0.03519   -0.08781
 35 O     0.00000   -0.04259   -0.65214
 36 O    -0.00000    0.00785    0.03877
 37 Sn    0.00000   -0.00599   -0.02048
 38 Sn    0.00000   -0.03233    0.00431
 39 O     0.01926    0.00135    0.01490
 40 O    -0.01926    0.00135    0.01490
 41 O     0.00000   -0.00770    0.03506
 42 O    -0.00000    0.01169   -0.04219
 43 Sn   -0.00000    0.01645    0.08814
 44 Sn   -0.00000    0.00866   -0.30883
 45 O    -0.06218   -0.01317    0.10738
 46 O     0.06218   -0.01317    0.10738
 47 O     0.00000   -0.01528   -0.05958
 48 O     0.00000   -0.00244    1.34730
 49 Sn   -0.00000    0.01053   -2.19491
 50 Sn    0.00000   -0.00721    1.63780
 51 O    -2.41206    0.02303   -0.78950
 52 O     2.41206    0.02303   -0.78950
 53 O    -0.00000    0.00078   -0.15759
 54 O     0.00000   -0.00711    0.13772
 55 Sn   -0.00000    0.01470    0.98143
 56 Sn   -0.00000    0.08669    0.39409
 57 O    -0.98788   -0.01403   -0.03092
 58 O     0.98788   -0.01403   -0.03092
 59 O    -0.00000    0.02187   -0.54719
 60 O     0.00000   -0.02605    0.04805
 61 Sn   -0.00000    0.02621   -0.03198
 62 Sn   -0.00000    0.02172   -0.01478
 63 O     0.00915    0.00967    0.00015
 64 O    -0.00915    0.00967    0.00015
 65 O     0.00000   -0.00942   -0.00131
 66 O     0.00000   -0.02075   -0.03997
 67 Sn    0.00000   -0.02109    0.07328
 68 Sn   -0.00000    0.06616    0.06223
 69 O    -0.03139   -0.06490    0.05276
 70 O     0.03139   -0.06490    0.05276
 71 O     0.00000   -0.01420   -0.04360
 72 O    -0.00000    0.13404   -0.16808
 73 N    -0.00000    0.76542    0.17830
 74 N     0.00000   -0.79884   -0.30922

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                N                  
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O       O  SnO             
         Sn   O      O             
             Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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           
                   O               
        Sn                         
           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    1.512523   24.448406    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.769008   28.620707    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.834430   28.932023    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:01:15  -2.92   +inf  -453.129712    4      1      
iter:   2  22:04:30  -3.81  -3.71  -453.121628    3      1      
iter:   3  22:07:44  -4.38  -3.52  -453.126839    3      1      
iter:   4  22:10:56  -4.36  -4.01  -453.126881    3      1      
iter:   5  22:14:08  -4.40  -4.00  -453.125546    2      1      
iter:   6  22:17:19  -5.56  -4.32  -453.125729    3      1      
iter:   7  22:20:30  -5.74  -4.46  -453.125402    3      1      
iter:   8  22:23:41  -5.88  -4.45  -453.126173    3      1      
iter:   9  22:26:51  -6.26  -4.45  -453.125546    3      1      
iter:  10  22:30:01  -6.29  -4.54  -453.125504    3      1      
iter:  11  22:33:12  -6.84  -4.69  -453.125631    2      1      
iter:  12  22:36:23  -6.70  -4.80  -453.125656    2      1      
iter:  13  22:39:33  -7.43  -5.01  -453.125678    2      1      

Converged after 13 iterations.

Dipole moment: (-61.817808, -28.459953, -0.988564) |e|*Ang

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

Kinetic:       +808.632965
Potential:     -765.656973
External:        +0.000000
XC:            -515.157411
Entropy (-ST):   -0.555618
Local:          +19.333549
--------------------------
Free energy:   -453.403487
Extrapolated:  -453.125678

Fermi level: -7.33957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46339    0.17228
  0   319     -7.45065    0.16717
  0   320     -7.33034    0.10599
  0   321     -7.19168    0.04124

  1   318     -7.47328    0.35201
  1   319     -7.45396    0.33707
  1   320     -7.33030    0.21194
  1   321     -6.85496    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34333
  1 Sn   -0.00000    0.00682   -2.22404
  2 Sn   -0.00000    0.01060    1.65317
  3 O    -2.39028   -0.00256   -0.77481
  4 O     2.39028   -0.00256   -0.77481
  5 O     0.00000   -0.00895   -0.17471
  6 O     0.00000   -0.00471    0.11915
  7 Sn   -0.00000    0.02832    0.97803
  8 Sn   -0.00000    0.02316    0.61955
  9 O    -0.90338    0.02991   -0.07911
 10 O     0.90338    0.02991   -0.07911
 11 O     0.00000   -0.01672   -0.44736
 12 O     0.00000   -0.00386    0.00170
 13 Sn    0.00000   -0.00002   -0.00855
 14 Sn   -0.00000    0.00066   -0.02148
 15 O     0.00455   -0.00964   -0.00510
 16 O    -0.00455   -0.00964   -0.00510
 17 O     0.00000   -0.00803    0.04496
 18 O    -0.00000    0.01549   -0.01924
 19 Sn    0.00000   -0.01200    0.06632
 20 Sn   -0.00000    0.00910    0.23218
 21 O     0.00025   -0.03434   -0.04386
 22 O    -0.00025   -0.03434   -0.04386
 23 O    -0.00000    0.03865   -0.04478
 24 O    -0.00000    0.00041    1.30737
 25 Sn    0.00000   -0.01738   -2.18496
 26 Sn    0.00000   -0.00326    1.60182
 27 O    -2.41257   -0.02038   -0.79246
 28 O     2.41257   -0.02038   -0.79246
 29 O    -0.00000    0.00727   -0.21153
 30 O    -0.00000    0.01197    0.18522
 31 Sn    0.00000   -0.04190    0.98862
 32 Sn    0.00000   -0.12370    0.39115
 33 O    -0.95774   -0.03518   -0.08823
 34 O     0.95774   -0.03518   -0.08823
 35 O     0.00000   -0.04258   -0.65244
 36 O    -0.00000    0.00786    0.03859
 37 Sn    0.00000   -0.00597   -0.02051
 38 Sn    0.00000   -0.03235    0.00447
 39 O     0.01925    0.00137    0.01485
 40 O    -0.01925    0.00137    0.01485
 41 O     0.00000   -0.00774    0.03558
 42 O    -0.00000    0.01158   -0.04149
 43 Sn   -0.00000    0.01667    0.08599
 44 Sn   -0.00000    0.00951   -0.31297
 45 O    -0.06317   -0.01436    0.10871
 46 O     0.06317   -0.01436    0.10871
 47 O     0.00000   -0.01526   -0.06152
 48 O     0.00000   -0.00242    1.34763
 49 Sn   -0.00000    0.01054   -2.19359
 50 Sn    0.00000   -0.00721    1.63904
 51 O    -2.41235    0.02303   -0.79006
 52 O     2.41235    0.02303   -0.79006
 53 O    -0.00000    0.00077   -0.15832
 54 O     0.00000   -0.00711    0.13706
 55 Sn   -0.00000    0.01470    0.98141
 56 Sn   -0.00000    0.08668    0.39398
 57 O    -0.98794   -0.01403   -0.03135
 58 O     0.98794   -0.01403   -0.03135
 59 O    -0.00000    0.02186   -0.54750
 60 O     0.00000   -0.02606    0.04788
 61 Sn   -0.00000    0.02622   -0.03196
 62 Sn   -0.00000    0.02173   -0.01466
 63 O     0.00914    0.00967    0.00010
 64 O    -0.00914    0.00967    0.00010
 65 O     0.00000   -0.00939   -0.00086
 66 O     0.00000   -0.02071   -0.03937
 67 Sn    0.00000   -0.02123    0.07144
 68 Sn   -0.00000    0.06609    0.05930
 69 O    -0.03156   -0.06497    0.05295
 70 O     0.03156   -0.06497    0.05295
 71 O     0.00000   -0.01429   -0.04557
 72 O    -0.00000    0.13302   -0.18077
 73 N    -0.00000    0.74202    0.16779
 74 N     0.00000   -0.60642   -0.25745

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                N                  
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O       O  SnO             
         Sn   O      O             
             Sn  Sn                
       Sn   O  O   OSn   O         
        O Sn O       O             
             O   OSn   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           
                   O               
        Sn                         
           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    1.509312   24.452254    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.789133   28.623273    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.853448   28.948490    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:45  -2.65   +inf  -453.119802    3      1      
iter:   2  23:00:00  -3.32  -3.01  -453.267707    4      1      
iter:   3  23:03:13  -3.76  -2.72  -453.141233    5      1      
iter:   4  23:06:26  -4.21  -3.22  -453.128661    4      1      
iter:   5  23:09:36  -4.11  -3.52  -453.119434    4      1      
