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

User:   hao@node494.cluster
Date:   Fri Dec  3 21:10:23 2021
Arch:   x86_64
Pid:    31313
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: 152.89 MiB
  Calculator: 1255.98 MiB
    Density: 78.06 MiB
      Arrays: 18.98 MiB
      Localized functions: 51.85 MiB
      Mixer: 7.23 MiB
    Hamiltonian: 16.19 MiB
      Arrays: 12.41 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.78 MiB
    Wavefunctions: 1161.73 MiB
      Arrays psit_nG: 560.97 MiB
      Eigensolver: 591.18 MiB
      Projections: 1.62 MiB
      Projectors: 7.96 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.567223   24.435543    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.406889   27.748293    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.094771   28.806395    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:14:39  +1.06   +inf  -527.112421    2      1      
iter:   2  21:17:56  -0.11  -0.88  -506.580403    4      1      
iter:   3  21:21:11  -0.11  -0.94  -481.181168    35     1      
iter:   4  21:24:28  +0.04  -1.04  -459.982754    34     1      
iter:   5  21:27:43  -0.92  -1.24  -456.137539    35     1      
iter:   6  21:30:58  -0.98  -1.29  -455.572005    3      1      
iter:   7  21:34:14  -1.32  -1.32  -453.495858    32     1      
iter:   8  21:37:31  -1.34  -1.39  -453.879458    4      1      
iter:   9  21:40:46  -2.40  -1.42  -453.029337    31     1      
iter:  10  21:44:03  -1.95  -1.45  -453.110271    5      1      
iter:  11  21:47:19  -1.47  -1.58  -453.787409    5      1      
iter:  12  21:50:36  -2.05  -1.85  -453.484730    4      1      
iter:  13  21:53:53  -2.40  -1.90  -453.593200    4      1      
iter:  14  21:57:09  -2.08  -2.02  -453.525134    5      1      
iter:  15  22:00:25  -2.13  -2.11  -453.514030    4      1      
iter:  16  22:03:41  -2.43  -2.13  -453.285461    5      1      
iter:  17  22:06:57  -2.38  -2.25  -453.212861    4      1      
iter:  18  22:10:14  -2.73  -2.34  -453.166222    4      1      
iter:  19  22:13:29  -3.06  -2.46  -453.137013    3      1      
iter:  20  22:16:45  -2.94  -2.74  -453.117955    4      1      
iter:  21  22:20:02  -3.80  -2.94  -453.123313    3      1      
iter:  22  22:23:18  -4.30  -2.97  -453.122279    2      1      
iter:  23  22:26:36  -4.35  -3.01  -453.120182    3      1      
iter:  24  22:29:52  -4.30  -3.21  -453.121130    3      1      
iter:  25  22:33:09  -4.59  -3.33  -453.121297    3      1      
iter:  26  22:36:25  -4.96  -3.41  -453.122506    3      1      
iter:  27  22:39:42  -5.57  -3.44  -453.122135    3      1      
iter:  28  22:42:58  -5.81  -3.53  -453.123148    2      1      
iter:  29  22:46:14  -5.34  -3.52  -453.124489    3      1      
iter:  30  22:49:30  -5.81  -3.82  -453.123461    3      1      
iter:  31  22:52:47  -6.16  -3.90  -453.123373    2      1      
iter:  32  22:56:03  -5.74  -3.94  -453.122800    2      1      
iter:  33  22:59:19  -5.90  -4.12  -453.123293    2      1      
iter:  34  23:02:35  -6.18  -4.40  -453.123455    2      1      
iter:  35  23:05:50  -6.64  -4.55  -453.123476    2      1      
iter:  36  23:09:05  -7.15  -4.61  -453.123440    2      1      
iter:  37  23:12:20  -7.17  -4.64  -453.123313    2      1      
iter:  38  23:15:35  -7.27  -4.79  -453.123483    2      1      
iter:  39  23:18:50  -7.79  -4.79  -453.123401    2      1      

Converged after 39 iterations.

Dipole moment: (-61.816801, -26.258323, -0.993395) |e|*Ang

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

Kinetic:       +810.594591
Potential:     -767.226243
External:        +0.000000
XC:            -515.551549
Entropy (-ST):   -0.556705
Local:          +19.338152
--------------------------
Free energy:   -453.401754
Extrapolated:  -453.123401

Fermi level: -7.34412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46684    0.17185
  0   319     -7.45504    0.16710
  0   320     -7.33491    0.10600
  0   321     -7.19567    0.04105

  1   318     -7.47727    0.35159
  1   319     -7.45858    0.33712
  1   320     -7.33484    0.21192
  1   321     -6.85904    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.34073
  1 Sn   -0.00000    0.00682   -2.22232
  2 Sn   -0.00000    0.01060    1.65342
  3 O    -2.38758   -0.00255   -0.77367
  4 O     2.38758   -0.00255   -0.77367
  5 O     0.00000   -0.00893   -0.17409
  6 O     0.00000   -0.00469    0.11868
  7 Sn   -0.00000    0.02837    0.97905
  8 Sn   -0.00000    0.02317    0.62166
  9 O    -0.90263    0.02992   -0.07930
 10 O     0.90263    0.02992   -0.07930
 11 O     0.00000   -0.01668   -0.44751
 12 O     0.00000   -0.00373   -0.00038
 13 Sn    0.00000   -0.00011   -0.00565
 14 Sn   -0.00000    0.00047   -0.02001
 15 O     0.00471   -0.00955   -0.00584
 16 O    -0.00471   -0.00955   -0.00584
 17 O     0.00000   -0.00738    0.04307
 18 O    -0.00000    0.01461   -0.02014
 19 Sn    0.00000   -0.01340    0.05460
 20 Sn   -0.00000    0.01014    0.04168
 21 O    -0.00598   -0.03670   -0.02822
 22 O     0.00598   -0.03670   -0.02822
 23 O    -0.00000    0.03301   -0.03694
 24 O    -0.00000    0.00041    1.30478
 25 Sn    0.00000   -0.01737   -2.18324
 26 Sn    0.00000   -0.00325    1.60206
 27 O    -2.40989   -0.02040   -0.79133
 28 O     2.40989   -0.02040   -0.79133
 29 O    -0.00000    0.00727   -0.21096
 30 O    -0.00000    0.01198    0.18475
 31 Sn    0.00000   -0.04196    0.98963
 32 Sn    0.00000   -0.12374    0.39313
 33 O    -0.95699   -0.03522   -0.08842
 34 O     0.95699   -0.03522   -0.08842
 35 O     0.00000   -0.04254   -0.65251
 36 O    -0.00000    0.00768    0.03643
 37 Sn    0.00000   -0.00597   -0.01754
 38 Sn    0.00000   -0.03261    0.00354
 39 O     0.01917    0.00161    0.01416
 40 O    -0.01917    0.00161    0.01416
 41 O     0.00000   -0.00655    0.03225
 42 O    -0.00000    0.01385   -0.04307
 43 Sn   -0.00000    0.01725    0.08537
 44 Sn    0.00000   -0.00974   -0.29970
 45 O    -0.03144    0.01806    0.07894
 46 O     0.03144    0.01806    0.07894
 47 O     0.00000   -0.00933   -0.05491
 48 O     0.00000   -0.00248    1.34503
 49 Sn   -0.00000    0.01053   -2.19187
 50 Sn    0.00000   -0.00721    1.63928
 51 O    -2.40968    0.02304   -0.78894
 52 O     2.40968    0.02304   -0.78894
 53 O    -0.00000    0.00076   -0.15776
 54 O     0.00000   -0.00714    0.13658
 55 Sn   -0.00000    0.01470    0.98241
 56 Sn   -0.00000    0.08673    0.39592
 57 O    -0.98717   -0.01399   -0.03158
 58 O     0.98717   -0.01399   -0.03158
 59 O    -0.00000    0.02177   -0.54761
 60 O     0.00000   -0.02604    0.04582
 61 Sn   -0.00000    0.02652   -0.03017
 62 Sn   -0.00000    0.02213   -0.01218
 63 O     0.00905    0.00927   -0.00052
 64 O    -0.00905    0.00927   -0.00052
 65 O     0.00000   -0.01093   -0.00225
 66 O     0.00000   -0.02247   -0.03869
 67 Sn    0.00000   -0.01906    0.06390
 68 Sn   -0.00000    0.07143    0.04748
 69 O    -0.02951   -0.06317    0.05457
 70 O     0.02951   -0.06317    0.05457
 71 O     0.00000   -0.01411   -0.03557
 72 O    -0.00000    0.04527    0.03138
 73 N    -0.00000    0.09095   -0.19982
 74 N     0.00000   -0.06983    0.24468

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    1.567930   24.435992    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.406516   27.746380    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.092852   28.810285    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:24:57  -3.81   +inf  -453.125245    5      1      
iter:   2  23:28:13  -3.71  -2.97  -453.274538    4      1      
iter:   3  23:31:30  -4.22  -2.72  -453.149119    5      1      
iter:   4  23:34:46  -4.47  -3.16  -453.133899    4      1      
iter:   5  23:38:03  -4.52  -3.41  -453.125474    4      1      
iter:   6  23:41:18  -4.78  -3.83  -453.124066    3      1      
iter:   7  23:44:34  -5.08  -4.00  -453.122464    3      1      
iter:   8  23:47:51  -5.20  -3.99  -453.122354    4      1      
iter:   9  23:51:08  -5.05  -4.20  -453.122662    3      1      
iter:  10  23:54:23  -5.94  -4.28  -453.122535    3      1      
iter:  11  23:57:40  -6.19  -4.32  -453.122430    3      1      
iter:  12  00:00:57  -6.12  -4.49  -453.122538    3      1      
iter:  13  00:04:13  -6.71  -4.54  -453.122250    2      1      
iter:  14  00:07:30  -6.74  -4.64  -453.122397    3      1      
iter:  15  00:10:46  -6.69  -4.76  -453.122292    3      1      
iter:  16  00:14:01  -7.17  -5.00  -453.122351    3      1      
iter:  17  00:17:18  -7.77  -5.07  -453.122330    2      1      

Converged after 17 iterations.

Dipole moment: (-61.816761, -26.259729, -0.989429) |e|*Ang

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

Kinetic:       +809.626533
Potential:     -766.464604
External:        +0.000000
XC:            -515.346306
Entropy (-ST):   -0.556663
Local:          +19.340379
--------------------------
Free energy:   -453.400661
Extrapolated:  -453.122330

Fermi level: -7.34118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46386    0.17184
  0   319     -7.45209    0.16710
  0   320     -7.33193    0.10598
  0   321     -7.19270    0.04104

  1   318     -7.47431    0.35158
  1   319     -7.45564    0.33712
  1   320     -7.33185    0.21187
  1   321     -6.85609    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34362
  1 Sn   -0.00000    0.00682   -2.22231
  2 Sn   -0.00000    0.01060    1.65537
  3 O    -2.39017   -0.00256   -0.77299
  4 O     2.39017   -0.00256   -0.77299
  5 O     0.00000   -0.00895   -0.17427
  6 O     0.00000   -0.00471    0.11893
  7 Sn   -0.00000    0.02833    0.97937
  8 Sn   -0.00000    0.02316    0.62111
  9 O    -0.90324    0.02990   -0.07902
 10 O     0.90324    0.02990   -0.07902
 11 O     0.00000   -0.01671   -0.44809
 12 O     0.00000   -0.00377    0.00060
 13 Sn    0.00000   -0.00007   -0.00561
 14 Sn   -0.00000    0.00047   -0.01974
 15 O     0.00407   -0.00960   -0.00583
 16 O    -0.00407   -0.00960   -0.00583
 17 O     0.00000   -0.00735    0.04292
 18 O    -0.00000    0.01468   -0.01961
 19 Sn    0.00000   -0.01275    0.05153
 20 Sn   -0.00000    0.00953    0.04207
 21 O    -0.00720   -0.03613   -0.03017
 22 O     0.00720   -0.03613   -0.03017
 23 O    -0.00000    0.03286   -0.04125
 24 O    -0.00000    0.00041    1.30768
 25 Sn    0.00000   -0.01739   -2.18322
 26 Sn    0.00000   -0.00326    1.60401
 27 O    -2.41247   -0.02038   -0.79064
 28 O     2.41247   -0.02038   -0.79064
 29 O    -0.00000    0.00727   -0.21110
 30 O    -0.00000    0.01196    0.18501
 31 Sn    0.00000   -0.04192    0.98995
 32 Sn    0.00000   -0.12370    0.39268
 33 O    -0.95758   -0.03518   -0.08815
 34 O     0.95758   -0.03518   -0.08815
 35 O     0.00000   -0.04257   -0.65312
 36 O    -0.00000    0.00784    0.03751
 37 Sn    0.00000   -0.00604   -0.01754
 38 Sn    0.00000   -0.03251    0.00392
 39 O     0.01856    0.00169    0.01416
 40 O    -0.01856    0.00169    0.01416
 41 O     0.00000   -0.00653    0.03182
 42 O    -0.00000    0.01410   -0.04294
 43 Sn   -0.00000    0.01655    0.08249
 44 Sn    0.00000   -0.00914   -0.30596
 45 O    -0.03210    0.01787    0.07645
 46 O     0.03210    0.01787    0.07645
 47 O     0.00000   -0.00901   -0.05722
 48 O     0.00000   -0.00243    1.34794
 49 Sn   -0.00000    0.01053   -2.19186
 50 Sn    0.00000   -0.00721    1.64123
 51 O    -2.41225    0.02303   -0.78824
 52 O     2.41225    0.02303   -0.78824
 53 O    -0.00000    0.00077   -0.15788
 54 O     0.00000   -0.00711    0.13685
 55 Sn   -0.00000    0.01471    0.98271
 56 Sn   -0.00000    0.08670    0.39549
 57 O    -0.98780   -0.01402   -0.03124
 58 O     0.98780   -0.01402   -0.03124
 59 O    -0.00000    0.02181   -0.54821
 60 O     0.00000   -0.02613    0.04689
 61 Sn   -0.00000    0.02653   -0.03015
 62 Sn   -0.00000    0.02205   -0.01170
 63 O     0.00855    0.00924   -0.00042
 64 O    -0.00855    0.00924   -0.00042
 65 O     0.00000   -0.01096   -0.00270
 66 O     0.00000   -0.02277   -0.03855
 67 Sn    0.00000   -0.01897    0.06068
 68 Sn   -0.00000    0.07094    0.04099
 69 O    -0.03016   -0.06314    0.05247
 70 O     0.03016   -0.06314    0.05247
 71 O     0.00000   -0.01432   -0.03797
 72 O    -0.00000    0.04762    0.03320
 73 N     0.00000   -0.14049    0.60429
 74 N    -0.00000    0.15859   -0.59167

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    1.568632   24.436536    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.406664   27.748370    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.093103   28.809215    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:25  -4.41   +inf  -453.138252    4      1      
iter:   2  00:26:42  -4.50  -3.38  -453.121226    4      1      
iter:   3  00:29:58  -4.72  -3.04  -453.124221    4      1      
iter:   4  00:33:14  -5.33  -3.92  -453.123096    3      1      
iter:   5  00:36:31  -5.61  -3.89  -453.123481    3      1      
iter:   6  00:39:46  -5.67  -4.06  -453.123923    3      1      
iter:   7  00:43:02  -5.53  -4.37  -453.123615    3      1      
iter:   8  00:46:19  -5.41  -4.48  -453.123667    3      1      
iter:   9  00:49:35  -6.60  -4.50  -453.123569    2      1      
iter:  10  00:52:52  -6.83  -4.56  -453.123652    3      1      
iter:  11  00:56:08  -6.64  -4.59  -453.123654    3      1      
iter:  12  00:59:23  -6.82  -4.88  -453.123561    3      1      
iter:  13  01:02:40  -7.49  -4.84  -453.123715    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816981, -26.256256, -1.002685) |e|*Ang

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

Kinetic:       +810.097138
Potential:     -766.852674
External:        +0.000000
XC:            -515.435337
Entropy (-ST):   -0.556469
Local:          +19.345391
--------------------------
Free energy:   -453.401949
Extrapolated:  -453.123715

Fermi level: -7.35165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.47435    0.17184
  0   319     -7.46243    0.16705
  0   320     -7.34234    0.10595
  0   321     -7.20326    0.04108

  1   318     -7.48475    0.35156
  1   319     -7.46597    0.33701
  1   320     -7.34227    0.21181
  1   321     -6.86657    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34340
  1 Sn   -0.00000    0.00682   -2.22458
  2 Sn   -0.00000    0.01060    1.65167
  3 O    -2.39107   -0.00256   -0.77542
  4 O     2.39107   -0.00256   -0.77542
  5 O     0.00000   -0.00895   -0.17463
  6 O     0.00000   -0.00471    0.11901
  7 Sn   -0.00000    0.02834    0.97839
  8 Sn   -0.00000    0.02316    0.62043
  9 O    -0.90325    0.02989   -0.07925
 10 O     0.90325    0.02989   -0.07925
 11 O     0.00000   -0.01671   -0.44803
 12 O     0.00000   -0.00377    0.00024
 13 Sn    0.00000   -0.00009   -0.00469
 14 Sn   -0.00000    0.00048   -0.01907
 15 O     0.00426   -0.00962   -0.00583
 16 O    -0.00426   -0.00962   -0.00583
 17 O     0.00000   -0.00736    0.04217
 18 O    -0.00000    0.01468   -0.01938
 19 Sn    0.00000   -0.01338    0.05512
 20 Sn   -0.00000    0.00912    0.05742
 21 O    -0.00851   -0.03561   -0.02591
 22 O     0.00851   -0.03561   -0.02591
 23 O    -0.00000    0.03275   -0.04213
 24 O    -0.00000    0.00041    1.30744
 25 Sn    0.00000   -0.01739   -2.18550
 26 Sn    0.00000   -0.00326    1.60032
 27 O    -2.41336   -0.02038   -0.79307
 28 O     2.41336   -0.02038   -0.79307
 29 O    -0.00000    0.00727   -0.21145
 30 O    -0.00000    0.01197    0.18509
 31 Sn    0.00000   -0.04194    0.98898
 32 Sn    0.00000   -0.12372    0.39201
 33 O    -0.95759   -0.03517   -0.08838
 34 O     0.95759   -0.03517   -0.08838
 35 O     0.00000   -0.04257   -0.65307
 36 O    -0.00000    0.00782    0.03714
 37 Sn    0.00000   -0.00603   -0.01658
 38 Sn    0.00000   -0.03248    0.00477
 39 O     0.01874    0.00172    0.01418
 40 O    -0.01874    0.00172    0.01418
 41 O     0.00000   -0.00653    0.03148
 42 O    -0.00000    0.01397   -0.04228
 43 Sn   -0.00000    0.01742    0.08598
 44 Sn    0.00000   -0.00919   -0.30202
 45 O    -0.03276    0.01801    0.07997
 46 O     0.03276    0.01801    0.07997
 47 O     0.00000   -0.00885   -0.05873
 48 O     0.00000   -0.00242    1.34770
 49 Sn   -0.00000    0.01054   -2.19414
 50 Sn    0.00000   -0.00721    1.63753
 51 O    -2.41315    0.02303   -0.79067
 52 O     2.41315    0.02303   -0.79067
 53 O    -0.00000    0.00078   -0.15824
 54 O     0.00000   -0.00711    0.13693
 55 Sn   -0.00000    0.01472    0.98173
 56 Sn   -0.00000    0.08671    0.39482
 57 O    -0.98781   -0.01402   -0.03148
 58 O     0.98781   -0.01402   -0.03148
 59 O    -0.00000    0.02181   -0.54816
 60 O     0.00000   -0.02612    0.04653
 61 Sn   -0.00000    0.02656   -0.02904
 62 Sn   -0.00000    0.02202   -0.01083
 63 O     0.00874    0.00922   -0.00036
 64 O    -0.00874    0.00922   -0.00036
 65 O     0.00000   -0.01095   -0.00303
 66 O     0.00000   -0.02265   -0.03799
 67 Sn    0.00000   -0.01922    0.06453
 68 Sn   -0.00000    0.07091    0.04513
 69 O    -0.03078   -0.06328    0.05548
 70 O     0.03078   -0.06328    0.05548
 71 O     0.00000   -0.01434   -0.03889
 72 O    -0.00000    0.04854    0.02490
 73 N     0.00000   -0.03210    0.21559
 74 N    -0.00000    0.04330   -0.19159

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    1.570019   24.437387    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.406150   27.752996    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.093673   28.805946    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:19:39  -3.62   +inf  -453.168242    5      1      
iter:   2  01:22:57  -3.80  -3.04  -453.175163    5      1      
iter:   3  01:26:12  -4.06  -2.70  -453.129204    4      1      
iter:   4  01:29:28  -4.81  -3.40  -453.125237    3      1      
iter:   5  01:32:45  -4.79  -3.55  -453.122995    3      1      
iter:   6  01:36:01  -4.82  -3.62  -453.123136    4      1      
iter:   7  01:39:17  -4.87  -3.95  -453.121843    4      1      
iter:   8  01:42:34  -4.79  -4.01  -453.121843    4      1      
iter:   9  01:45:52  -5.06  -3.98  -453.121104    3      1      
iter:  10  01:49:10  -5.85  -4.15  -453.121035    3      1      
iter:  11  01:52:26  -6.06  -4.19  -453.121438    3      1      
iter:  12  01:55:42  -5.90  -4.36  -453.120907    3      1      
iter:  13  01:58:58  -6.55  -4.45  -453.120979    3      1      
iter:  14  02:02:13  -6.74  -4.49  -453.120978    3      1      
iter:  15  02:05:30  -6.67  -4.58  -453.121000    3      1      
iter:  16  02:08:45  -7.08  -4.77  -453.121041    3      1      
iter:  17  02:12:00  -6.86  -4.80  -453.120914    2      1      
iter:  18  02:15:15  -7.09  -5.02  -453.120926    3      1      
iter:  19  02:18:30  -7.80  -5.10  -453.120917    2      1      

Converged after 19 iterations.

Dipole moment: (-61.816964, -26.258235, -0.997128) |e|*Ang

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

Kinetic:       +811.337527
Potential:     -767.832171
External:        +0.000000
XC:            -515.693217
Entropy (-ST):   -0.556590
Local:          +19.345240
--------------------------
Free energy:   -453.399212
Extrapolated:  -453.120917

Fermi level: -7.34710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46989    0.17188
  0   319     -7.45798    0.16709
  0   320     -7.33777    0.10593
  0   321     -7.19864    0.04105

  1   318     -7.48032    0.35164
  1   319     -7.46152    0.33709
  1   320     -7.33769    0.21177
  1   321     -6.86202    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34157
  1 Sn   -0.00000    0.00682   -2.22410
  2 Sn   -0.00000    0.01060    1.65262
  3 O    -2.38982   -0.00256   -0.77488
  4 O     2.38982   -0.00256   -0.77488
  5 O     0.00000   -0.00895   -0.17502
  6 O     0.00000   -0.00471    0.11854
  7 Sn   -0.00000    0.02834    0.97900
  8 Sn   -0.00000    0.02316    0.62105
  9 O    -0.90330    0.02990   -0.07946
 10 O     0.90330    0.02990   -0.07946
 11 O     0.00000   -0.01671   -0.44811
 12 O     0.00000   -0.00376    0.00061
 13 Sn    0.00000   -0.00006   -0.00583
 14 Sn   -0.00000    0.00045   -0.01987
 15 O     0.00405   -0.00957   -0.00567
 16 O    -0.00405   -0.00957   -0.00567
 17 O     0.00000   -0.00731    0.04308
 18 O    -0.00000    0.01468   -0.01958
 19 Sn    0.00000   -0.01320    0.05629
 20 Sn   -0.00000    0.00828    0.06852
 21 O    -0.00887   -0.03480   -0.02532
 22 O     0.00887   -0.03480   -0.02532
 23 O    -0.00000    0.03282   -0.03705
 24 O    -0.00000    0.00041    1.30561
 25 Sn    0.00000   -0.01738   -2.18501
 26 Sn    0.00000   -0.00325    1.60126
 27 O    -2.41212   -0.02038   -0.79253
 28 O     2.41212   -0.02038   -0.79253
 29 O    -0.00000    0.00727   -0.21184
 30 O    -0.00000    0.01197    0.18462
 31 Sn    0.00000   -0.04193    0.98959
 32 Sn    0.00000   -0.12372    0.39262
 33 O    -0.95764   -0.03518   -0.08858
 34 O     0.95764   -0.03518   -0.08858
 35 O     0.00000   -0.04257   -0.65314
 36 O    -0.00000    0.00781    0.03750
 37 Sn    0.00000   -0.00609   -0.01784
 38 Sn    0.00000   -0.03248    0.00377
 39 O     0.01853    0.00170    0.01434
 40 O    -0.01853    0.00170    0.01434
 41 O     0.00000   -0.00661    0.03199
 42 O    -0.00000    0.01390   -0.04285
 43 Sn   -0.00000    0.01705    0.08772
 44 Sn    0.00000   -0.00904   -0.29925
 45 O    -0.03235    0.01784    0.07978
 46 O     0.03235    0.01784    0.07978
 47 O     0.00000   -0.00916   -0.05364
 48 O     0.00000   -0.00245    1.34587
 49 Sn   -0.00000    0.01054   -2.19365
 50 Sn    0.00000   -0.00721    1.63849
 51 O    -2.41190    0.02303   -0.79013
 52 O     2.41190    0.02303   -0.79013
 53 O    -0.00000    0.00078   -0.15863
 54 O     0.00000   -0.00711    0.13646
 55 Sn   -0.00000    0.01472    0.98233
 56 Sn   -0.00000    0.08672    0.39543
 57 O    -0.98785   -0.01403   -0.03169
 58 O     0.98785   -0.01403   -0.03169
 59 O    -0.00000    0.02181   -0.54824
 60 O     0.00000   -0.02612    0.04686
 61 Sn   -0.00000    0.02659   -0.03026
 62 Sn   -0.00000    0.02204   -0.01168
 63 O     0.00853    0.00920   -0.00027
 64 O    -0.00853    0.00920   -0.00027
 65 O     0.00000   -0.01093   -0.00251
 66 O     0.00000   -0.02262   -0.03840
 67 Sn    0.00000   -0.01904    0.06599
 68 Sn   -0.00000    0.07058    0.04701
 69 O    -0.03082   -0.06322    0.05638
 70 O     0.03082   -0.06322    0.05638
 71 O     0.00000   -0.01410   -0.03410
 72 O    -0.00000    0.05067    0.02635
 73 N    -0.00000    0.29894   -0.87791
 74 N     0.00000   -0.26742    0.92507

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    1.574444   24.440054    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.404979   27.757997    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.090653   28.807835    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:36  -3.86   +inf  -453.123337    4      1      
iter:   2  02:27:52  -4.61  -3.66  -453.113461    4      1      
iter:   3  02:31:08  -5.19  -3.45  -453.118613    3      1      
iter:   4  02:34:25  -5.58  -3.96  -453.118684    3      1      
iter:   5  02:37:41  -5.56  -4.11  -453.118380    3      1      
iter:   6  02:40:57  -5.67  -4.24  -453.118805    3      1      
iter:   7  02:44:13  -5.67  -4.49  -453.118559    3      1      
iter:   8  02:47:30  -5.94  -4.61  -453.118563    3      1      
iter:   9  02:50:47  -6.58  -4.61  -453.118538    3      1      
iter:  10  02:54:05  -6.71  -4.71  -453.118571    3      1      
iter:  11  02:57:22  -7.14  -4.82  -453.118698    3      1      
iter:  12  03:00:39  -7.85  -4.86  -453.118535    2      1      

Converged after 12 iterations.

Dipole moment: (-61.817043, -26.258309, -1.001730) |e|*Ang

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

Kinetic:       +811.685543
Potential:     -768.119520
External:        +0.000000
XC:            -515.755161
Entropy (-ST):   -0.556580
Local:          +19.348893
--------------------------
Free energy:   -453.396826
Extrapolated:  -453.118535

Fermi level: -7.35095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.47387    0.17193
  0   319     -7.46184    0.16709
  0   320     -7.34156    0.10590
  0   321     -7.20231    0.04099

  1   318     -7.48429    0.35174
  1   319     -7.46537    0.33710
  1   320     -7.34148    0.21171
  1   321     -6.86565    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34320
  1 Sn   -0.00000    0.00682   -2.22367
  2 Sn   -0.00000    0.01060    1.65359
  3 O    -2.39057   -0.00256   -0.77464
  4 O     2.39057   -0.00256   -0.77464
  5 O     0.00000   -0.00895   -0.17454
  6 O     0.00000   -0.00471    0.11904
  7 Sn   -0.00000    0.02834    0.97857
  8 Sn   -0.00000    0.02316    0.62051
  9 O    -0.90325    0.02990   -0.07920
 10 O     0.90325    0.02990   -0.07920
 11 O     0.00000   -0.01671   -0.44790
 12 O     0.00000   -0.00374    0.00061
 13 Sn    0.00000   -0.00008   -0.00559
 14 Sn   -0.00000    0.00043   -0.01968
 15 O     0.00423   -0.00952   -0.00586
 16 O    -0.00423   -0.00952   -0.00586
 17 O     0.00000   -0.00724    0.04252
 18 O    -0.00000    0.01473   -0.01941
 19 Sn    0.00000   -0.01298    0.05304
 20 Sn   -0.00000    0.00535    0.09908
 21 O    -0.01398   -0.02940   -0.02252
 22 O     0.01398   -0.02940   -0.02252
 23 O    -0.00000    0.03210   -0.04365
 24 O    -0.00000    0.00041    1.30724
 25 Sn    0.00000   -0.01739   -2.18459
 26 Sn    0.00000   -0.00326    1.60223
 27 O    -2.41286   -0.02038   -0.79229
 28 O     2.41286   -0.02038   -0.79229
 29 O    -0.00000    0.00727   -0.21136
 30 O    -0.00000    0.01197    0.18510
 31 Sn    0.00000   -0.04193    0.98918
 32 Sn    0.00000   -0.12371    0.39206
 33 O    -0.95759   -0.03518   -0.08832
 34 O     0.95759   -0.03518   -0.08832
 35 O     0.00000   -0.04259   -0.65294
 36 O    -0.00000    0.00779    0.03749
 37 Sn    0.00000   -0.00614   -0.01764
 38 Sn    0.00000   -0.03240    0.00391
 39 O     0.01870    0.00170    0.01421
 40 O    -0.01870    0.00170    0.01421
 41 O     0.00000   -0.00674    0.03207
 42 O    -0.00000    0.01370   -0.04244
 43 Sn   -0.00000    0.01692    0.08442
 44 Sn    0.00000   -0.00839   -0.30426
 45 O    -0.03282    0.01616    0.07774
 46 O     0.03282    0.01616    0.07774
 47 O     0.00000   -0.00882   -0.05995
 48 O     0.00000   -0.00243    1.34751
 49 Sn   -0.00000    0.01053   -2.19322
 50 Sn    0.00000   -0.00721    1.63945
 51 O    -2.41265    0.02303   -0.78989
 52 O     2.41265    0.02303   -0.78989
 53 O    -0.00000    0.00078   -0.15815
 54 O     0.00000   -0.00711    0.13695
 55 Sn   -0.00000    0.01472    0.98195
 56 Sn   -0.00000    0.08670    0.39490
 57 O    -0.98781   -0.01402   -0.03142
 58 O     0.98781   -0.01402   -0.03142
 59 O    -0.00000    0.02182   -0.54804
 60 O     0.00000   -0.02611    0.04684
 61 Sn   -0.00000    0.02669   -0.02992
 62 Sn   -0.00000    0.02197   -0.01111
 63 O     0.00872    0.00913   -0.00041
 64 O    -0.00872    0.00913   -0.00041
 65 O     0.00000   -0.01097   -0.00249
 66 O     0.00000   -0.02256   -0.03800
 67 Sn    0.00000   -0.01890    0.06244
 68 Sn   -0.00000    0.07030    0.04160
 69 O    -0.03084   -0.06313    0.05435
 70 O     0.03084   -0.06313    0.05435
 71 O     0.00000   -0.01374   -0.03971
 72 O    -0.00000    0.05206    0.00565
 73 N    -0.00000    0.42346   -1.23865
 74 N     0.00000   -0.37608    1.22935

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    1.579685   24.442952    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.403865   27.763597    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.086810   28.809794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:20:16  -3.74   +inf  -453.125658    4      1      
iter:   2  03:23:33  -4.28  -3.47  -453.109346    4      1      
iter:   3  03:26:50  -4.80  -3.14  -453.115109    4      1      
iter:   4  03:30:06  -5.30  -4.01  -453.114669    3      1      
iter:   5  03:33:21  -5.42  -4.07  -453.115321    3      1      
iter:   6  03:36:37  -5.58  -4.26  -453.114995    3      1      
iter:   7  03:39:52  -5.57  -4.39  -453.114825    3      1      
iter:   8  03:43:09  -5.73  -4.54  -453.114920    3      1      
iter:   9  03:46:26  -6.71  -4.56  -453.114748    2      1      
iter:  10  03:49:42  -6.80  -4.60  -453.114943    3      1      
iter:  11  03:52:58  -6.99  -4.79  -453.114681    3      1      
iter:  12  03:56:15  -7.18  -4.72  -453.114892    3      1      
iter:  13  03:59:32  -7.22  -4.90  -453.114899    3      1      
iter:  14  04:02:47  -7.78  -4.98  -453.114889    2      1      

Converged after 14 iterations.

Dipole moment: (-61.817129, -26.261798, -0.996706) |e|*Ang

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

Kinetic:       +811.994884
Potential:     -768.357334
External:        +0.000000
XC:            -515.822076
Entropy (-ST):   -0.556264
Local:          +19.347769
--------------------------
Free energy:   -453.393021
Extrapolated:  -453.114889

Fermi level: -7.34649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46957    0.17199
  0   319     -7.45715    0.16700
  0   320     -7.33686    0.10577
  0   321     -7.19807    0.04106

  1   318     -7.48003    0.35188
  1   319     -7.46068    0.33691
  1   320     -7.33678    0.21144
  1   321     -6.86139    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34310
  1 Sn   -0.00000    0.00682   -2.22358
  2 Sn   -0.00000    0.01060    1.65345
  3 O    -2.39047   -0.00256   -0.77496
  4 O     2.39047   -0.00256   -0.77496
  5 O     0.00000   -0.00895   -0.17505
  6 O     0.00000   -0.00471    0.11865
  7 Sn   -0.00000    0.02833    0.97877
  8 Sn   -0.00000    0.02315    0.62072
  9 O    -0.90333    0.02990   -0.07931
 10 O     0.90333    0.02990   -0.07931
 11 O     0.00000   -0.01669   -0.44797
 12 O     0.00000   -0.00372    0.00069
 13 Sn    0.00000   -0.00002   -0.00590
 14 Sn   -0.00000    0.00033   -0.02000
 15 O     0.00422   -0.00949   -0.00568
 16 O    -0.00422   -0.00949   -0.00568
 17 O     0.00000   -0.00700    0.04290
 18 O    -0.00000    0.01487   -0.01885
 19 Sn    0.00000   -0.01325    0.05331
 20 Sn   -0.00000    0.00033    0.14001
 21 O    -0.01698   -0.02609   -0.01830
 22 O     0.01698   -0.02609   -0.01830
 23 O    -0.00000    0.03194   -0.04219
 24 O    -0.00000    0.00041    1.30714
 25 Sn    0.00000   -0.01739   -2.18449
 26 Sn    0.00000   -0.00326    1.60210
 27 O    -2.41277   -0.02038   -0.79261
 28 O     2.41277   -0.02038   -0.79261
 29 O    -0.00000    0.00727   -0.21187
 30 O    -0.00000    0.01197    0.18473
 31 Sn    0.00000   -0.04193    0.98935
 32 Sn    0.00000   -0.12371    0.39224
 33 O    -0.95768   -0.03517   -0.08843
 34 O     0.95768   -0.03517   -0.08843
 35 O     0.00000   -0.04260   -0.65302
 36 O    -0.00000    0.00779    0.03765
 37 Sn    0.00000   -0.00637   -0.01813
 38 Sn    0.00000   -0.03235    0.00338
 39 O     0.01867    0.00177    0.01443
 40 O    -0.01867    0.00177    0.01443
 41 O     0.00000   -0.00688    0.03281
 42 O    -0.00000    0.01344   -0.04190
 43 Sn   -0.00000    0.01710    0.08559
 44 Sn    0.00000   -0.00761   -0.30317
 45 O    -0.03278    0.01558    0.07798
 46 O     0.03278    0.01558    0.07798
 47 O     0.00000   -0.00891   -0.05931
 48 O     0.00000   -0.00243    1.34741
 49 Sn   -0.00000    0.01054   -2.19313
 50 Sn    0.00000   -0.00721    1.63932
 51 O    -2.41255    0.02303   -0.79022
 52 O     2.41255    0.02303   -0.79022
 53 O    -0.00000    0.00078   -0.15866
 54 O     0.00000   -0.00711    0.13656
 55 Sn   -0.00000    0.01473    0.98211
 56 Sn   -0.00000    0.08672    0.39511
 57 O    -0.98789   -0.01403   -0.03154
 58 O     0.98789   -0.01403   -0.03154
 59 O    -0.00000    0.02181   -0.54813
 60 O     0.00000   -0.02613    0.04691
 61 Sn   -0.00000    0.02688   -0.03025
 62 Sn   -0.00000    0.02202   -0.01108
 63 O     0.00872    0.00902   -0.00022
 64 O    -0.00872    0.00902   -0.00022
 65 O     0.00000   -0.01108   -0.00190
 66 O     0.00000   -0.02256   -0.03731
 67 Sn    0.00000   -0.01865    0.06323
 68 Sn   -0.00000    0.06956    0.04132
 69 O    -0.03111   -0.06326    0.05528
 70 O     0.03111   -0.06326    0.05528
 71 O     0.00000   -0.01346   -0.03883
 72 O    -0.00000    0.02159   -0.03765
 73 N    -0.00000    0.55666   -1.62296
 74 N     0.00000   -0.50366    1.64120

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    1.581735   24.443361    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.404170   27.757858    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.080494   28.820777    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:19:26  -2.87   +inf  -453.377897    6      1      
iter:   2  04:22:42  -2.64  -2.41  -454.612540    34     1      
iter:   3  04:25:59  -3.17  -2.12  -453.277734    35     1      
iter:   4  04:29:17  -3.56  -2.71  -453.203255    5      1      
iter:   5  04:32:34  -3.83  -2.91  -453.181736    4      1      
iter:   6  04:35:52  -3.61  -2.99  -453.143035    4      1      
iter:   7  04:39:08  -3.96  -3.42  -453.138138    4      1      
iter:   8  04:42:25  -4.43  -3.55  -453.134879    4      1      
iter:   9  04:45:41  -4.07  -3.46  -453.124233    4      1      
iter:  10  04:48:57  -4.33  -3.75  -453.125809    4      1      
iter:  11  04:52:14  -5.00  -3.70  -453.123011    3      1      
iter:  12  04:55:30  -5.59  -3.85  -453.124141    2      1      
iter:  13  04:58:46  -5.43  -3.91  -453.124121    3      1      
iter:  14  05:02:04  -5.61  -3.96  -453.123337    4      1      
iter:  15  05:05:19  -5.33  -4.05  -453.122049    4      1      
iter:  16  05:08:35  -5.78  -4.23  -453.121733    3      1      
iter:  17  05:11:49  -5.98  -4.29  -453.122440    3      1      
iter:  18  05:15:04  -5.99  -4.28  -453.121661    4      1      
iter:  19  05:18:19  -6.62  -4.63  -453.121684    2      1      
iter:  20  05:21:34  -7.01  -4.71  -453.121656    2      1      
iter:  21  05:24:50  -7.43  -4.76  -453.121666    2      1      

Converged after 21 iterations.

Dipole moment: (-61.816894, -26.266381, -0.984439) |e|*Ang

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

Kinetic:       +809.000237
Potential:     -765.958281
External:        +0.000000
XC:            -515.225556
Entropy (-ST):   -0.556349
Local:          +19.340108
--------------------------
Free energy:   -453.399840
Extrapolated:  -453.121666

Fermi level: -7.33745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46058    0.17201
  0   319     -7.44817    0.16702
  0   320     -7.32783    0.10577
  0   321     -7.18891    0.04102

  1   318     -7.47105    0.35193
  1   319     -7.45171    0.33696
  1   320     -7.32775    0.21145
  1   321     -6.85226    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34479
  1 Sn   -0.00000    0.00682   -2.22043
  2 Sn   -0.00000    0.01059    1.65354
  3 O    -2.39174   -0.00256   -0.77245
  4 O     2.39174   -0.00256   -0.77245
  5 O     0.00000   -0.00893   -0.17370
  6 O     0.00000   -0.00470    0.11939
  7 Sn   -0.00000    0.02832    0.97905
  8 Sn   -0.00000    0.02314    0.62111
  9 O    -0.90314    0.02990   -0.07877
 10 O     0.90314    0.02990   -0.07877
 11 O     0.00000   -0.01668   -0.44793
 12 O     0.00000   -0.00372    0.00061
 13 Sn    0.00000   -0.00008   -0.00566
 14 Sn   -0.00000    0.00027   -0.02006
 15 O     0.00434   -0.00950   -0.00582
 16 O    -0.00434   -0.00950   -0.00582
 17 O     0.00000   -0.00694    0.04305
 18 O    -0.00000    0.01486   -0.01891
 19 Sn    0.00000   -0.01308    0.04772
 20 Sn   -0.00000    0.00163    0.12806
 21 O    -0.01692   -0.02504   -0.02274
 22 O     0.01692   -0.02504   -0.02274
 23 O    -0.00000    0.03206   -0.04534
 24 O    -0.00000    0.00041    1.30885
 25 Sn    0.00000   -0.01739   -2.18136
 26 Sn    0.00000   -0.00325    1.60219
 27 O    -2.41404   -0.02039   -0.79009
 28 O     2.41404   -0.02039   -0.79009
 29 O    -0.00000    0.00727   -0.21052
 30 O    -0.00000    0.01197    0.18547
 31 Sn    0.00000   -0.04192    0.98961
 32 Sn    0.00000   -0.12368    0.39262
 33 O    -0.95749   -0.03517   -0.08789
 34 O     0.95749   -0.03517   -0.08789
 35 O     0.00000   -0.04260   -0.65297
 36 O    -0.00000    0.00780    0.03764
 37 Sn    0.00000   -0.00636   -0.01792
 38 Sn    0.00000   -0.03234    0.00320
 39 O     0.01879    0.00179    0.01429
 40 O    -0.01879    0.00179    0.01429
 41 O     0.00000   -0.00696    0.03278
 42 O    -0.00000    0.01349   -0.04245
 43 Sn   -0.00000    0.01634    0.08125
 44 Sn    0.00000   -0.00751   -0.30788
 45 O    -0.03207    0.01521    0.07283
 46 O     0.03207    0.01521    0.07283
 47 O     0.00000   -0.00895   -0.06188
 48 O     0.00000   -0.00243    1.34908
 49 Sn   -0.00000    0.01053   -2.19000
 50 Sn    0.00000   -0.00720    1.63940
 51 O    -2.41383    0.02304   -0.78769
 52 O     2.41383    0.02304   -0.78769
 53 O    -0.00000    0.00076   -0.15730
 54 O     0.00000   -0.00711    0.13730
 55 Sn   -0.00000    0.01473    0.98240
 56 Sn   -0.00000    0.08670    0.39551
 57 O    -0.98771   -0.01403   -0.03099
 58 O     0.98771   -0.01403   -0.03099
 59 O    -0.00000    0.02180   -0.54809
 60 O     0.00000   -0.02615    0.04688
 61 Sn   -0.00000    0.02695   -0.03028
 62 Sn   -0.00000    0.02207   -0.01104
 63 O     0.00883    0.00901   -0.00038
 64 O    -0.00883    0.00901   -0.00038
 65 O     0.00000   -0.01107   -0.00190
 66 O     0.00000   -0.02261   -0.03767
 67 Sn    0.00000   -0.01812    0.05813
 68 Sn   -0.00000    0.06865    0.03458
 69 O    -0.03034   -0.06307    0.05052
 70 O     0.03034   -0.06307    0.05052
 71 O     0.00000   -0.01344   -0.04212
 72 O    -0.00000    0.01858   -0.03717
 73 N     0.00000   -0.19836    0.84457
 74 N    -0.00000    0.25885   -0.86116

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    1.580793   24.442044    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.404387   27.759935    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.082171   28.817409    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:30:55  -3.84   +inf  -453.171588    4      1      
iter:   2  05:34:12  -3.83  -3.04  -453.182923    5      1      
iter:   3  05:37:27  -4.08  -2.69  -453.131623    4      1      
iter:   4  05:40:43  -4.89  -3.41  -453.127563    3      1      
iter:   5  05:43:58  -4.94  -3.61  -453.125267    3      1      
iter:   6  05:47:13  -5.04  -3.74  -453.125579    3      1      
iter:   7  05:50:29  -5.02  -3.99  -453.124976    4      1      
iter:   8  05:53:46  -4.98  -4.13  -453.124948    3      1      
iter:   9  05:57:02  -5.45  -4.13  -453.124533    3      1      
iter:  10  06:00:18  -6.27  -4.28  -453.124440    2      1      
iter:  11  06:03:33  -6.14  -4.33  -453.124982    3      1      
iter:  12  06:06:50  -6.13  -4.35  -453.124515    3      1      
iter:  13  06:10:06  -6.36  -4.61  -453.124569    3      1      
iter:  14  06:13:21  -6.62  -4.71  -453.124610    3      1      
iter:  15  06:16:37  -7.09  -4.75  -453.124523    3      1      
iter:  16  06:19:52  -7.06  -4.86  -453.124518    3      1      
iter:  17  06:23:07  -7.39  -5.00  -453.124517    3      1      
iter:  18  06:26:22  -7.53  -5.11  -453.124506    2      1      

Converged after 18 iterations.

Dipole moment: (-61.817103, -26.262383, -0.995936) |e|*Ang

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

Kinetic:       +809.926688
Potential:     -766.700834
External:        +0.000000
XC:            -515.417134
Entropy (-ST):   -0.556353
Local:          +19.344950
--------------------------
Free energy:   -453.402683
Extrapolated:  -453.124506

Fermi level: -7.34616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46927    0.17200
  0   319     -7.45688    0.16702
  0   320     -7.33653    0.10576
  0   321     -7.19780    0.04109

  1   318     -7.47970    0.35188
  1   319     -7.46042    0.33696
  1   320     -7.33644    0.21144
  1   321     -6.86116    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34145
  1 Sn   -0.00000    0.00682   -2.22447
  2 Sn   -0.00000    0.01060    1.65215
  3 O    -2.38990   -0.00256   -0.77496
  4 O     2.38990   -0.00256   -0.77496
  5 O     0.00000   -0.00895   -0.17471
  6 O     0.00000   -0.00470    0.11880
  7 Sn   -0.00000    0.02833    0.97878
  8 Sn   -0.00000    0.02314    0.62092
  9 O    -0.90328    0.02990   -0.07939
 10 O     0.90328    0.02990   -0.07939
 11 O     0.00000   -0.01670   -0.44798
 12 O     0.00000   -0.00372    0.00066
 13 Sn    0.00000   -0.00011   -0.00578
 14 Sn   -0.00000    0.00029   -0.02012
 15 O     0.00418   -0.00949   -0.00562
 16 O    -0.00418   -0.00949   -0.00562
 17 O     0.00000   -0.00701    0.04293
 18 O    -0.00000    0.01480   -0.01945
 19 Sn    0.00000   -0.01347    0.05592
 20 Sn   -0.00000    0.00256    0.12586
 21 O    -0.01583   -0.02732   -0.01843
 22 O     0.01583   -0.02732   -0.01843
 23 O    -0.00000    0.03223   -0.03784
 24 O    -0.00000    0.00041    1.30550
 25 Sn    0.00000   -0.01738   -2.18539
 26 Sn    0.00000   -0.00325    1.60078
 27 O    -2.41220   -0.02038   -0.79262
 28 O     2.41220   -0.02038   -0.79262
 29 O    -0.00000    0.00727   -0.21153
 30 O    -0.00000    0.01197    0.18489
 31 Sn    0.00000   -0.04193    0.98934
 32 Sn    0.00000   -0.12372    0.39246
 33 O    -0.95763   -0.03517   -0.08852
 34 O     0.95763   -0.03517   -0.08852
 35 O     0.00000   -0.04259   -0.65303
 36 O    -0.00000    0.00778    0.03765
 37 Sn    0.00000   -0.00630   -0.01809
 38 Sn    0.00000   -0.03236    0.00317
 39 O     0.01862    0.00177    0.01446
 40 O    -0.01862    0.00177    0.01446
 41 O     0.00000   -0.00688    0.03241
 42 O    -0.00000    0.01351   -0.04277
 43 Sn   -0.00000    0.01693    0.08921
 44 Sn    0.00000   -0.00827   -0.29761
 45 O    -0.03170    0.01693    0.07810
 46 O     0.03170    0.01693    0.07810
 47 O     0.00000   -0.00911   -0.05501
 48 O     0.00000   -0.00246    1.34576
 49 Sn   -0.00000    0.01054   -2.19402
 50 Sn    0.00000   -0.00721    1.63801
 51 O    -2.41198    0.02303   -0.79022
 52 O     2.41198    0.02303   -0.79022
 53 O    -0.00000    0.00078   -0.15832
 54 O     0.00000   -0.00711    0.13672
 55 Sn   -0.00000    0.01473    0.98210
 56 Sn   -0.00000    0.08673    0.39533
 57 O    -0.98784   -0.01403   -0.03163
 58 O     0.98784   -0.01403   -0.03163
 59 O    -0.00000    0.02181   -0.54814
 60 O     0.00000   -0.02613    0.04690
 61 Sn   -0.00000    0.02690   -0.03032
 62 Sn   -0.00000    0.02208   -0.01122
 63 O     0.00866    0.00902   -0.00022
 64 O    -0.00866    0.00902   -0.00022
 65 O     0.00000   -0.01107   -0.00221
 66 O     0.00000   -0.02255   -0.03801
 67 Sn    0.00000   -0.01844    0.06658
 68 Sn   -0.00000    0.06927    0.04530
 69 O    -0.03114   -0.06318    0.05663
 70 O     0.03114   -0.06318    0.05663
 71 O     0.00000   -0.01346   -0.03503
 72 O    -0.00000    0.02198   -0.02394
 73 N    -0.00000    0.02603    0.09480
 74 N    -0.00000    0.03565   -0.09961

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    1.581819   24.441878    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.403889   27.760982    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.080868   28.818415    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:32:26  -5.01   +inf  -453.123620    3      1      
iter:   2  06:35:42  -5.77  -4.36  -453.126541    3      1      
iter:   3  06:38:58  -6.31  -4.11  -453.124350    3      1      
iter:   4  06:42:13  -6.81  -4.79  -453.124622    2      1      
iter:   5  06:45:29  -6.60  -4.82  -453.124438    3      1      
iter:   6  06:48:46  -7.20  -5.15  -453.124447    2      1      
iter:   7  06:52:00  -7.36  -5.29  -453.124456    2      1      
iter:   8  06:55:15  -7.77  -5.47  -453.124448    2      1      

Converged after 8 iterations.

Dipole moment: (-61.817041, -26.263578, -0.992411) |e|*Ang

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

Kinetic:       +809.899625
Potential:     -766.678050
External:        +0.000000
XC:            -515.411268
Entropy (-ST):   -0.556383
Local:          +19.343437
--------------------------
Free energy:   -453.402640
Extrapolated:  -453.124448

Fermi level: -7.34355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46651    0.17194
  0   319     -7.45431    0.16704
  0   320     -7.33396    0.10579
  0   321     -7.19509    0.04105

  1   318     -7.47697    0.35179
  1   319     -7.45786    0.33700
  1   320     -7.33387    0.21148
  1   321     -6.85843    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34238
  1 Sn   -0.00000    0.00682   -2.22382
  2 Sn   -0.00000    0.01060    1.65256
  3 O    -2.39016   -0.00256   -0.77473
  4 O     2.39016   -0.00256   -0.77473
  5 O     0.00000   -0.00894   -0.17487
  6 O     0.00000   -0.00470    0.11872
  7 Sn   -0.00000    0.02833    0.97890
  8 Sn   -0.00000    0.02314    0.62090
  9 O    -0.90330    0.02991   -0.07937
 10 O     0.90330    0.02991   -0.07937
 11 O     0.00000   -0.01669   -0.44808
 12 O     0.00000   -0.00371    0.00053
 13 Sn    0.00000   -0.00008   -0.00573
 14 Sn   -0.00000    0.00027   -0.01999
 15 O     0.00421   -0.00948   -0.00578
 16 O    -0.00421   -0.00948   -0.00578
 17 O     0.00000   -0.00703    0.04287
 18 O    -0.00000    0.01482   -0.01927
 19 Sn    0.00000   -0.01355    0.05408
 20 Sn   -0.00000    0.00354    0.12117
 21 O    -0.01619   -0.02706   -0.01913
 22 O     0.01619   -0.02706   -0.01913
 23 O    -0.00000    0.03208   -0.03852
 24 O    -0.00000    0.00041    1.30643
 25 Sn    0.00000   -0.01738   -2.18475
 26 Sn    0.00000   -0.00325    1.60120
 27 O    -2.41246   -0.02038   -0.79238
 28 O     2.41246   -0.02038   -0.79238
 29 O    -0.00000    0.00727   -0.21169
 30 O    -0.00000    0.01197    0.18481
 31 Sn    0.00000   -0.04193    0.98946
 32 Sn    0.00000   -0.12371    0.39243
 33 O    -0.95766   -0.03517   -0.08849
 34 O     0.95766   -0.03517   -0.08849
 35 O     0.00000   -0.04260   -0.65312
 36 O    -0.00000    0.00779    0.03753
 37 Sn    0.00000   -0.00633   -0.01812
 38 Sn    0.00000   -0.03235    0.00322
 39 O     0.01865    0.00177    0.01430
 40 O    -0.01865    0.00177    0.01430
 41 O     0.00000   -0.00687    0.03240
 42 O    -0.00000    0.01353   -0.04265
 43 Sn   -0.00000    0.01684    0.08761
 44 Sn    0.00000   -0.00833   -0.29901
 45 O    -0.03079    0.01770    0.07610
 46 O     0.03079    0.01770    0.07610
 47 O     0.00000   -0.00898   -0.05554
 48 O     0.00000   -0.00244    1.34669
 49 Sn   -0.00000    0.01053   -2.19338
 50 Sn    0.00000   -0.00721    1.63843
 51 O    -2.41224    0.02303   -0.78998
 52 O     2.41224    0.02303   -0.78998
 53 O    -0.00000    0.00077   -0.15848
 54 O     0.00000   -0.00711    0.13664
 55 Sn   -0.00000    0.01473    0.98222
 56 Sn   -0.00000    0.08672    0.39530
 57 O    -0.98787   -0.01403   -0.03159
 58 O     0.98787   -0.01403   -0.03159
 59 O    -0.00000    0.02180   -0.54824
 60 O     0.00000   -0.02614    0.04677
 61 Sn   -0.00000    0.02690   -0.03031
 62 Sn   -0.00000    0.02208   -0.01107
 63 O     0.00869    0.00901   -0.00035
 64 O    -0.00869    0.00901   -0.00035
 65 O     0.00000   -0.01109   -0.00220
 66 O     0.00000   -0.02261   -0.03783
 67 Sn    0.00000   -0.01824    0.06484
 68 Sn   -0.00000    0.06914    0.04323
 69 O    -0.03092   -0.06309    0.05535
 70 O     0.03092   -0.06309    0.05535
 71 O     0.00000   -0.01343   -0.03559
 72 O    -0.00000    0.02954   -0.02627
 73 N    -0.00000    0.02306    0.11391
 74 N    -0.00000    0.04104   -0.14579

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    1.587991   24.442223    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.401570   27.768518    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.074571   28.821736    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:28:22  -3.49   +inf  -453.140137    4      1      
iter:   2  07:31:38  -4.05  -3.34  -453.123321    4      1      
iter:   3  07:34:54  -4.55  -3.00  -453.124926    4      1      
iter:   4  07:38:09  -5.12  -3.86  -453.123619    3      1      
iter:   5  07:41:24  -5.17  -3.85  -453.123766    3      1      
iter:   6  07:44:40  -5.28  -4.00  -453.124559    3      1      
iter:   7  07:47:55  -5.40  -4.32  -453.124167    3      1      
iter:   8  07:51:11  -5.71  -4.42  -453.124339    3      1      
iter:   9  07:54:27  -6.41  -4.52  -453.123995    3      1      
iter:  10  07:57:43  -6.53  -4.52  -453.124110    3      1      
iter:  11  08:00:58  -6.70  -4.58  -453.124169    3      1      
iter:  12  08:04:14  -6.82  -4.72  -453.124049    3      1      
iter:  13  08:07:30  -7.16  -4.74  -453.124234    3      1      
iter:  14  08:10:45  -7.44  -4.86  -453.124228    3      1      

Converged after 14 iterations.

Dipole moment: (-61.817109, -26.262461, -1.000539) |e|*Ang

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

Kinetic:       +810.404328
Potential:     -767.092441
External:        +0.000000
XC:            -515.505008
Entropy (-ST):   -0.556336
Local:          +19.347061
--------------------------
Free energy:   -453.402396
Extrapolated:  -453.124228

Fermi level: -7.34978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.47264    0.17191
  0   319     -7.46050    0.16703
  0   320     -7.34015    0.10577
  0   321     -7.20118    0.04101

  1   318     -7.48317    0.35178
  1   319     -7.46406    0.33698
  1   320     -7.34006    0.21144
  1   321     -6.86447    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34338
  1 Sn   -0.00000    0.00682   -2.22352
  2 Sn   -0.00000    0.01060    1.65308
  3 O    -2.39081   -0.00256   -0.77545
  4 O     2.39081   -0.00256   -0.77545
  5 O     0.00000   -0.00894   -0.17541
  6 O     0.00000   -0.00471    0.11844
  7 Sn   -0.00000    0.02833    0.97887
  8 Sn   -0.00000    0.02314    0.62067
  9 O    -0.90338    0.02991   -0.07939
 10 O     0.90338    0.02991   -0.07939
 11 O     0.00000   -0.01668   -0.44813
 12 O     0.00000   -0.00368    0.00055
 13 Sn    0.00000   -0.00013   -0.00551
 14 Sn   -0.00000    0.00022   -0.01958
 15 O     0.00417   -0.00943   -0.00571
 16 O    -0.00417   -0.00943   -0.00571
 17 O     0.00000   -0.00680    0.04294
 18 O    -0.00000    0.01488   -0.01844
 19 Sn    0.00000   -0.01348    0.05232
 20 Sn    0.00000   -0.00075    0.12531
 21 O    -0.01901   -0.02461   -0.01548
 22 O     0.01901   -0.02461   -0.01548
 23 O    -0.00000    0.03159   -0.04183
 24 O    -0.00000    0.00041    1.30742
 25 Sn    0.00000   -0.01739   -2.18443
 26 Sn    0.00000   -0.00326    1.60173
 27 O    -2.41311   -0.02038   -0.79310
 28 O     2.41311   -0.02038   -0.79310
 29 O    -0.00000    0.00727   -0.21223
 30 O    -0.00000    0.01197    0.18453
 31 Sn    0.00000   -0.04194    0.98943
 32 Sn    0.00000   -0.12371    0.39217
 33 O    -0.95773   -0.03517   -0.08851
 34 O     0.95773   -0.03517   -0.08851
 35 O     0.00000   -0.04260   -0.65317
 36 O    -0.00000    0.00778    0.03756
 37 Sn    0.00000   -0.00641   -0.01792
 38 Sn    0.00000   -0.03233    0.00339
 39 O     0.01858    0.00181    0.01445
 40 O    -0.01858    0.00181    0.01445
 41 O     0.00000   -0.00697    0.03268
 42 O    -0.00000    0.01347   -0.04184
 43 Sn   -0.00000    0.01702    0.08624
 44 Sn    0.00000   -0.00857   -0.30120
 45 O    -0.02903    0.01917    0.07436
 46 O     0.02903    0.01917    0.07436
 47 O     0.00000   -0.00864   -0.05914
 48 O     0.00000   -0.00242    1.34769
 49 Sn   -0.00000    0.01054   -2.19307
 50 Sn    0.00000   -0.00721    1.63895
 51 O    -2.41289    0.02303   -0.79071
 52 O     2.41289    0.02303   -0.79071
 53 O    -0.00000    0.00077   -0.15902
 54 O     0.00000   -0.00711    0.13635
 55 Sn   -0.00000    0.01474    0.98219
 56 Sn   -0.00000    0.08673    0.39507
 57 O    -0.98794   -0.01404   -0.03162
 58 O     0.98794   -0.01404   -0.03162
 59 O    -0.00000    0.02180   -0.54829
 60 O     0.00000   -0.02616    0.04677
 61 Sn   -0.00000    0.02707   -0.03007
 62 Sn   -0.00000    0.02210   -0.01036
 63 O     0.00864    0.00891   -0.00023
 64 O    -0.00864    0.00891   -0.00023
 65 O     0.00000   -0.01123   -0.00203
 66 O     0.00000   -0.02273   -0.03695
 67 Sn    0.00000   -0.01822    0.06329
 68 Sn   -0.00000    0.06948    0.04029
 69 O    -0.03103   -0.06319    0.05535
 70 O     0.03103   -0.06319    0.05535
 71 O     0.00000   -0.01326   -0.03846
 72 O    -0.00000    0.02264   -0.06100
 73 N    -0.00000    0.16267   -0.26908
 74 N     0.00000   -0.07769    0.26580

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    1.587327   24.441671    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.400835   27.768299    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.075014   28.821017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:34:23  -5.12   +inf  -453.126173    3      1      
iter:   2  08:37:39  -5.56  -3.97  -453.119880    3      1      
iter:   3  08:40:56  -5.91  -3.71  -453.123716    3      1      
iter:   4  08:44:10  -5.97  -4.29  -453.123386    3      1      
iter:   5  08:47:26  -6.32  -4.44  -453.123711    3      1      
iter:   6  08:50:43  -6.75  -4.74  -453.123821    3      1      
iter:   7  08:53:59  -6.57  -4.98  -453.123806    3      1      
iter:   8  08:57:15  -6.88  -5.09  -453.123846    3      1      
iter:   9  09:00:31  -7.57  -5.15  -453.123801    2      1      

Converged after 9 iterations.

Dipole moment: (-61.817066, -26.262651, -0.999202) |e|*Ang

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

Kinetic:       +810.545985
Potential:     -767.200343
External:        +0.000000
XC:            -515.537801
Entropy (-ST):   -0.556537
Local:          +19.346627
--------------------------
Free energy:   -453.402069
Extrapolated:  -453.123801

Fermi level: -7.34894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.47182    0.17191
  0   319     -7.45984    0.16710
  0   320     -7.33935    0.10579
  0   321     -7.20047    0.04105

  1   318     -7.48229    0.35174
  1   319     -7.46339    0.33712
  1   320     -7.33927    0.21148
  1   321     -6.86383    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34302
  1 Sn   -0.00000    0.00682   -2.22375
  2 Sn   -0.00000    0.01060    1.65352
  3 O    -2.39020   -0.00256   -0.77431
  4 O     2.39020   -0.00256   -0.77431
  5 O     0.00000   -0.00895   -0.17473
  6 O     0.00000   -0.00471    0.11871
  7 Sn   -0.00000    0.02832    0.97898
  8 Sn   -0.00000    0.02314    0.62084
  9 O    -0.90329    0.02991   -0.07926
 10 O     0.90329    0.02991   -0.07926
 11 O     0.00000   -0.01668   -0.44803
 12 O     0.00000   -0.00369    0.00069
 13 Sn    0.00000   -0.00012   -0.00565
 14 Sn   -0.00000    0.00022   -0.01969
 15 O     0.00416   -0.00944   -0.00573
 16 O    -0.00416   -0.00944   -0.00573
 17 O     0.00000   -0.00684    0.04297
 18 O    -0.00000    0.01484   -0.01930
 19 Sn    0.00000   -0.01361    0.05248
 20 Sn   -0.00000    0.00003    0.11692
 21 O    -0.01723   -0.02638   -0.01853
 22 O     0.01723   -0.02638   -0.01853
 23 O    -0.00000    0.03184   -0.04048
 24 O    -0.00000    0.00041    1.30705
 25 Sn    0.00000   -0.01739   -2.18466
 26 Sn    0.00000   -0.00326    1.60216
 27 O    -2.41249   -0.02038   -0.79197
 28 O     2.41249   -0.02038   -0.79197
 29 O    -0.00000    0.00727   -0.21155
 30 O    -0.00000    0.01197    0.18480
 31 Sn    0.00000   -0.04193    0.98954
 32 Sn    0.00000   -0.12370    0.39233
 33 O    -0.95765   -0.03517   -0.08838
 34 O     0.95765   -0.03517   -0.08838
 35 O     0.00000   -0.04260   -0.65306
 36 O    -0.00000    0.00778    0.03768
 37 Sn    0.00000   -0.00642   -0.01803
 38 Sn    0.00000   -0.03234    0.00328
 39 O     0.01858    0.00180    0.01439
 40 O    -0.01858    0.00180    0.01439
 41 O     0.00000   -0.00693    0.03236
 42 O    -0.00000    0.01354   -0.04278
 43 Sn   -0.00000    0.01685    0.08704
 44 Sn    0.00000   -0.00882   -0.29989
 45 O    -0.02908    0.01936    0.07328
 46 O     0.02908    0.01936    0.07328
 47 O     0.00000   -0.00876   -0.05740
 48 O     0.00000   -0.00243    1.34732
 49 Sn   -0.00000    0.01054   -2.19329
 50 Sn    0.00000   -0.00721    1.63939
 51 O    -2.41227    0.02303   -0.78957
 52 O     2.41227    0.02303   -0.78957
 53 O    -0.00000    0.00078   -0.15833
 54 O     0.00000   -0.00711    0.13663
 55 Sn   -0.00000    0.01473    0.98231
 56 Sn   -0.00000    0.08672    0.39523
 57 O    -0.98786   -0.01404   -0.03149
 58 O     0.98786   -0.01404   -0.03149
 59 O    -0.00000    0.02180   -0.54819
 60 O     0.00000   -0.02615    0.04688
 61 Sn   -0.00000    0.02705   -0.03025
 62 Sn   -0.00000    0.02211   -0.01055
 63 O     0.00863    0.00893   -0.00029
 64 O    -0.00863    0.00893   -0.00029
 65 O     0.00000   -0.01119   -0.00224
 66 O     0.00000   -0.02274   -0.03782
 67 Sn    0.00000   -0.01806    0.06383
 68 Sn   -0.00000    0.06914    0.04087
 69 O    -0.03085   -0.06307    0.05449
 70 O     0.03085   -0.06307    0.05449
 71 O     0.00000   -0.01335   -0.03726
 72 O    -0.00000    0.01472   -0.05410
 73 N    -0.00000    0.18114   -0.35198
 74 N     0.00000   -0.11060    0.38300

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    1.591141   24.441062    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.396181   27.772072    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.068698   28.826181    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:36:07  -3.64   +inf  -453.124404    4      1      
iter:   2  09:39:23  -4.58  -3.78  -453.128271    3      1      
iter:   3  09:42:38  -5.14  -3.73  -453.123788    3      1      
iter:   4  09:45:54  -5.62  -4.00  -453.125206    2      1      
iter:   5  09:49:10  -5.25  -4.14  -453.124506    3      1      
iter:   6  09:52:25  -5.81  -4.39  -453.124728    3      1      
iter:   7  09:55:40  -5.82  -4.51  -453.124504    3      1      
iter:   8  09:58:56  -6.27  -4.67  -453.124610    3      1      
iter:   9  10:02:12  -6.19  -4.65  -453.124260    3      1      
iter:  10  10:05:28  -6.79  -4.74  -453.124275    3      1      
iter:  11  10:08:43  -6.94  -4.80  -453.124306    3      1      
iter:  12  10:11:59  -7.26  -4.89  -453.124321    2      1      
iter:  13  10:15:16  -7.54  -5.12  -453.124357    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816955, -26.265889, -0.991188) |e|*Ang

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

Kinetic:       +810.239593
Potential:     -766.948890
External:        +0.000000
XC:            -515.480202
Entropy (-ST):   -0.556458
Local:          +19.343371
--------------------------
Free energy:   -453.402586
Extrapolated:  -453.124357

Fermi level: -7.34272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46557    0.17190
  0   319     -7.45354    0.16706
  0   320     -7.33307    0.10576
  0   321     -7.19419    0.04103

  1   318     -7.47610    0.35177
  1   319     -7.45711    0.33706
  1   320     -7.33299    0.21142
  1   321     -6.85754    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34260
  1 Sn   -0.00000    0.00682   -2.22367
  2 Sn   -0.00000    0.01060    1.65311
  3 O    -2.38993   -0.00256   -0.77440
  4 O     2.38993   -0.00256   -0.77440
  5 O     0.00000   -0.00894   -0.17495
  6 O     0.00000   -0.00470    0.11857
  7 Sn   -0.00000    0.02832    0.97913
  8 Sn   -0.00000    0.02314    0.62109
  9 O    -0.90333    0.02991   -0.07938
 10 O     0.90333    0.02991   -0.07938
 11 O     0.00000   -0.01668   -0.44818
 12 O     0.00000   -0.00368    0.00053
 13 Sn    0.00000   -0.00020   -0.00563
 14 Sn   -0.00000    0.00018   -0.01994
 15 O     0.00412   -0.00941   -0.00581
 16 O    -0.00412   -0.00941   -0.00581
 17 O     0.00000   -0.00672    0.04291
 18 O    -0.00000    0.01488   -0.01938
 19 Sn    0.00000   -0.01340    0.05340
 20 Sn    0.00000   -0.00141    0.10711
 21 O    -0.01861   -0.02506   -0.01640
 22 O     0.01861   -0.02506   -0.01640
 23 O    -0.00000    0.03162   -0.03766
 24 O    -0.00000    0.00041    1.30665
 25 Sn    0.00000   -0.01739   -2.18459
 26 Sn    0.00000   -0.00325    1.60174
 27 O    -2.41223   -0.02038   -0.79205
 28 O     2.41223   -0.02038   -0.79205
 29 O    -0.00000    0.00727   -0.21176
 30 O    -0.00000    0.01197    0.18465
 31 Sn    0.00000   -0.04194    0.98969
 32 Sn    0.00000   -0.12371    0.39260
 33 O    -0.95769   -0.03517   -0.08850
 34 O     0.95769   -0.03517   -0.08850
 35 O     0.00000   -0.04260   -0.65321
 36 O    -0.00000    0.00777    0.03757
 37 Sn    0.00000   -0.00641   -0.01809
 38 Sn    0.00000   -0.03233    0.00279
 39 O     0.01853    0.00183    0.01435
 40 O    -0.01853    0.00183    0.01435
 41 O     0.00000   -0.00698    0.03223
 42 O    -0.00000    0.01356   -0.04307
 43 Sn   -0.00000    0.01661    0.08839
 44 Sn    0.00000   -0.00925   -0.29690
 45 O    -0.02704    0.02099    0.07165
 46 O     0.02704    0.02099    0.07165
 47 O     0.00000   -0.00873   -0.05507
 48 O     0.00000   -0.00244    1.34691
 49 Sn   -0.00000    0.01054   -2.19323
 50 Sn    0.00000   -0.00721    1.63898
 51 O    -2.41202    0.02303   -0.78966
 52 O     2.41202    0.02303   -0.78966
 53 O    -0.00000    0.00077   -0.15855
 54 O     0.00000   -0.00711    0.13648
 55 Sn   -0.00000    0.01474    0.98245
 56 Sn   -0.00000    0.08673    0.39552
 57 O    -0.98790   -0.01404   -0.03161
 58 O     0.98790   -0.01404   -0.03161
 59 O    -0.00000    0.02179   -0.54834
 60 O     0.00000   -0.02615    0.04675
 61 Sn   -0.00000    0.02714   -0.03037
 62 Sn   -0.00000    0.02214   -0.01067
 63 O     0.00858    0.00887   -0.00036
 64 O    -0.00858    0.00887   -0.00036
 65 O     0.00000   -0.01130   -0.00241
 66 O     0.00000   -0.02287   -0.03802
 67 Sn    0.00000   -0.01789    0.06478
 68 Sn   -0.00000    0.06963    0.04275
 69 O    -0.03076   -0.06311    0.05482
 70 O     0.03076   -0.06311    0.05482
 71 O     0.00000   -0.01316   -0.03487
 72 O    -0.00000    0.03460   -0.05259
 73 N    -0.00000    0.11651   -0.11935
 74 N     0.00000   -0.04889    0.14723

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    1.598390   24.440015    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.391812   27.779954    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.059278   28.833283    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:35:27  -3.29   +inf  -453.126549    3      1      
iter:   2  10:38:42  -4.20  -4.01  -453.122724    3      1      
iter:   3  10:41:58  -4.79  -3.84  -453.125634    3      1      
iter:   4  10:45:15  -4.80  -4.24  -453.124810    3      1      
iter:   5  10:48:31  -4.99  -4.38  -453.125477    3      1      
iter:   6  10:51:47  -5.88  -4.44  -453.125146    3      1      
iter:   7  10:55:04  -6.28  -4.62  -453.125110    2      1      
iter:   8  10:58:21  -6.02  -4.73  -453.124944    3      1      
iter:   9  11:01:37  -6.47  -4.82  -453.124905    3      1      
iter:  10  11:04:54  -6.99  -4.89  -453.124986    2      1      
iter:  11  11:08:10  -7.52  -4.96  -453.124963    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816933, -26.266757, -0.994405) |e|*Ang

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

Kinetic:       +810.166208
Potential:     -766.893274
External:        +0.000000
XC:            -515.463271
Entropy (-ST):   -0.556762
Local:          +19.343756
--------------------------
Free energy:   -453.403343
Extrapolated:  -453.124963

Fermi level: -7.34570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46843    0.17185
  0   319     -7.45677    0.16717
  0   320     -7.33616    0.10581
  0   321     -7.19689    0.04093

  1   318     -7.47897    0.35168
  1   319     -7.46036    0.33728
  1   320     -7.33607    0.21153
  1   321     -6.86025    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34166
  1 Sn   -0.00000    0.00682   -2.22388
  2 Sn   -0.00000    0.01060    1.65234
  3 O    -2.39008   -0.00256   -0.77464
  4 O     2.39008   -0.00256   -0.77464
  5 O     0.00000   -0.00894   -0.17464
  6 O     0.00000   -0.00470    0.11871
  7 Sn   -0.00000    0.02831    0.97897
  8 Sn   -0.00000    0.02315    0.62113
  9 O    -0.90327    0.02991   -0.07945
 10 O     0.90327    0.02991   -0.07945
 11 O     0.00000   -0.01667   -0.44819
 12 O     0.00000   -0.00367    0.00040
 13 Sn    0.00000   -0.00025   -0.00533
 14 Sn   -0.00000    0.00017   -0.01990
 15 O     0.00410   -0.00938   -0.00601
 16 O    -0.00410   -0.00938   -0.00601
 17 O     0.00000   -0.00662    0.04249
 18 O    -0.00000    0.01496   -0.01952
 19 Sn    0.00000   -0.01373    0.05411
 20 Sn    0.00000   -0.01028    0.09093
 21 O    -0.02092   -0.02444   -0.01293
 22 O     0.02092   -0.02444   -0.01293
 23 O    -0.00000    0.03052   -0.03740
 24 O    -0.00000    0.00041    1.30570
 25 Sn    0.00000   -0.01739   -2.18480
 26 Sn    0.00000   -0.00326    1.60097
 27 O    -2.41237   -0.02038   -0.79229
 28 O     2.41237   -0.02038   -0.79229
 29 O    -0.00000    0.00727   -0.21146
 30 O    -0.00000    0.01197    0.18480
 31 Sn    0.00000   -0.04194    0.98957
 32 Sn    0.00000   -0.12372    0.39263
 33 O    -0.95763   -0.03517   -0.08855
 34 O     0.95763   -0.03517   -0.08855
 35 O     0.00000   -0.04260   -0.65321
 36 O    -0.00000    0.00776    0.03743
 37 Sn    0.00000   -0.00641   -0.01799
 38 Sn    0.00000   -0.03236    0.00253
 39 O     0.01852    0.00187    0.01426
 40 O    -0.01852    0.00187    0.01426
 41 O     0.00000   -0.00702    0.03183
 42 O    -0.00000    0.01350   -0.04307
 43 Sn   -0.00000    0.01733    0.08810
 44 Sn    0.00000   -0.00875   -0.29601
 45 O    -0.02269    0.02486    0.06773
 46 O     0.02269    0.02486    0.06773
 47 O     0.00000   -0.00819   -0.05504
 48 O     0.00000   -0.00243    1.34597
 49 Sn   -0.00000    0.01054   -2.19344
 50 Sn    0.00000   -0.00721    1.63822
 51 O    -2.41216    0.02303   -0.78989
 52 O     2.41216    0.02303   -0.78989
 53 O    -0.00000    0.00077   -0.15825
 54 O     0.00000   -0.00711    0.13664
 55 Sn   -0.00000    0.01476    0.98229
 56 Sn   -0.00000    0.08673    0.39557
 57 O    -0.98784   -0.01404   -0.03167
 58 O     0.98784   -0.01404   -0.03167
 59 O    -0.00000    0.02179   -0.54837
 60 O     0.00000   -0.02616    0.04655
 61 Sn   -0.00000    0.02725   -0.03014
 62 Sn   -0.00000    0.02216   -0.01022
 63 O     0.00855    0.00879   -0.00048
 64 O    -0.00855    0.00879   -0.00048
 65 O     0.00000   -0.01148   -0.00289
 66 O     0.00000   -0.02307   -0.03805
 67 Sn    0.00000   -0.01773    0.06543
 68 Sn   -0.00000    0.07086    0.04473
 69 O    -0.03085   -0.06300    0.05554
 70 O     0.03085   -0.06300    0.05554
 71 O     0.00000   -0.01276   -0.03417
 72 O    -0.00000    0.06115   -0.04942
 73 N    -0.00000    0.09265    0.00477
 74 N    -0.00000    0.04923    0.05923

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    1.606921   24.438663    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.386960   27.789473    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.048999   28.841209    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:38:22  -3.17   +inf  -453.141880    4      1      
iter:   2  11:41:39  -3.85  -3.34  -453.125000    4      1      
iter:   3  11:44:55  -4.33  -2.98  -453.126858    4      1      
iter:   4  11:48:12  -5.01  -3.89  -453.125436    3      1      
iter:   5  11:51:29  -4.80  -4.14  -453.124657    3      1      
iter:   6  11:54:45  -5.06  -3.94  -453.125491    3      1      
iter:   7  11:58:02  -5.74  -4.39  -453.125485    2      1      
iter:   8  12:01:18  -6.25  -4.60  -453.125905    2      1      
iter:   9  12:04:34  -6.14  -4.55  -453.125356    2      1      
iter:  10  12:07:51  -6.30  -4.76  -453.125386    2      1      
iter:  11  12:11:06  -6.90  -4.91  -453.125479    2      1      
iter:  12  12:14:21  -7.43  -5.00  -453.125412    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816856, -26.268147, -0.995344) |e|*Ang

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

Kinetic:       +810.229933
Potential:     -766.949095
External:        +0.000000
XC:            -515.471322
Entropy (-ST):   -0.556815
Local:          +19.343481
--------------------------
Free energy:   -453.403819
Extrapolated:  -453.125412

Fermi level: -7.34625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46889    0.17182
  0   319     -7.45737    0.16719
  0   320     -7.33667    0.10579
  0   321     -7.19743    0.04093

  1   318     -7.47948    0.35165
  1   319     -7.46098    0.33734
  1   320     -7.33658    0.21149
  1   321     -6.86081    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00205    1.34196
  1 Sn   -0.00000    0.00682   -2.22354
  2 Sn   -0.00000    0.01060    1.65345
  3 O    -2.39007   -0.00256   -0.77427
  4 O     2.39007   -0.00256   -0.77427
  5 O     0.00000   -0.00893   -0.17438
  6 O     0.00000   -0.00470    0.11888
  7 Sn   -0.00000    0.02831    0.97918
  8 Sn   -0.00000    0.02314    0.62126
  9 O    -0.90324    0.02991   -0.07913
 10 O     0.90324    0.02991   -0.07913
 11 O     0.00000   -0.01665   -0.44788
 12 O     0.00000   -0.00363    0.00062
 13 Sn    0.00000   -0.00037   -0.00478
 14 Sn   -0.00000    0.00005   -0.01984
 15 O     0.00402   -0.00933   -0.00573
 16 O    -0.00402   -0.00933   -0.00573
 17 O     0.00000   -0.00648    0.04256
 18 O    -0.00000    0.01504   -0.01915
 19 Sn    0.00000   -0.01399    0.05209
 20 Sn    0.00000   -0.01551    0.07251
 21 O    -0.02320   -0.02336   -0.00966
 22 O     0.02320   -0.02336   -0.00966
 23 O    -0.00000    0.02977   -0.03863
 24 O    -0.00000    0.00041    1.30600
 25 Sn    0.00000   -0.01739   -2.18445
 26 Sn    0.00000   -0.00326    1.60208
 27 O    -2.41236   -0.02038   -0.79192
 28 O     2.41236   -0.02038   -0.79192
 29 O    -0.00000    0.00726   -0.21120
 30 O    -0.00000    0.01196    0.18497
 31 Sn    0.00000   -0.04194    0.98977
 32 Sn    0.00000   -0.12371    0.39274
 33 O    -0.95760   -0.03516   -0.08822
 34 O     0.95760   -0.03516   -0.08822
 35 O     0.00000   -0.04262   -0.65290
 36 O    -0.00000    0.00774    0.03769
 37 Sn    0.00000   -0.00641   -0.01781
 38 Sn    0.00000   -0.03233    0.00222
 39 O     0.01840    0.00194    0.01456
 40 O    -0.01840    0.00194    0.01456
 41 O     0.00000   -0.00705    0.03194
 42 O    -0.00000    0.01349   -0.04277
 43 Sn   -0.00000    0.01740    0.08645
 44 Sn    0.00000   -0.00944   -0.29698
 45 O    -0.01836    0.02878    0.06346
 46 O     0.01836    0.02878    0.06346
 47 O     0.00000   -0.00757   -0.05652
 48 O     0.00000   -0.00241    1.34627
 49 Sn   -0.00000    0.01054   -2.19309
 50 Sn    0.00000   -0.00721    1.63933
 51 O    -2.41215    0.02303   -0.78952
 52 O     2.41215    0.02303   -0.78952
 53 O    -0.00000    0.00077   -0.15800
 54 O     0.00000   -0.00711    0.13681
 55 Sn   -0.00000    0.01477    0.98250
 56 Sn   -0.00000    0.08673    0.39571
 57 O    -0.98781   -0.01405   -0.03135
 58 O     0.98781   -0.01405   -0.03135
 59 O    -0.00000    0.02178   -0.54808
 60 O     0.00000   -0.02617    0.04673
 61 Sn   -0.00000    0.02743   -0.02981
 62 Sn   -0.00000    0.02224   -0.00971
 63 O     0.00846    0.00864   -0.00016
 64 O    -0.00846    0.00864   -0.00016
 65 O     0.00000   -0.01169   -0.00278
 66 O     0.00000   -0.02335   -0.03743
 67 Sn    0.00000   -0.01720    0.06370
 68 Sn   -0.00000    0.07161    0.04245
 69 O    -0.03078   -0.06285    0.05547
 70 O     0.03078   -0.06285    0.05547
 71 O     0.00000   -0.01254   -0.03517
 72 O    -0.00000    0.04450   -0.02102
 73 N    -0.00000    0.09431    0.01879
 74 N    -0.00000    0.08557    0.05534

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    1.615109   24.437002    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.382121   27.799344    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.040226   28.849175    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:37:30  -3.20   +inf  -453.145052    3      1      
iter:   2  12:40:46  -3.83  -3.29  -453.129725    5      1      
iter:   3  12:44:02  -4.30  -2.93  -453.127016    4      1      
iter:   4  12:47:18  -5.02  -3.86  -453.125592    3      1      
iter:   5  12:50:33  -4.92  -4.04  -453.124842    3      1      
iter:   6  12:53:50  -5.05  -3.92  -453.125850    3      1      
iter:   7  12:57:05  -5.73  -4.40  -453.125768    3      1      
iter:   8  13:00:21  -6.15  -4.52  -453.126051    3      1      
iter:   9  13:03:36  -6.19  -4.55  -453.125634    3      1      
iter:  10  13:06:52  -6.22  -4.63  -453.125473    3      1      
iter:  11  13:10:09  -6.58  -4.71  -453.125982    3      1      
iter:  12  13:13:25  -7.11  -4.76  -453.125775    2      1      
iter:  13  13:16:42  -7.35  -4.96  -453.125782    2      1      
iter:  14  13:19:58  -7.21  -5.19  -453.125758    2      1      
iter:  15  13:23:13  -8.06  -5.25  -453.125750    2      1      

Converged after 15 iterations.

Dipole moment: (-61.816782, -26.269132, -0.995617) |e|*Ang

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

Kinetic:       +810.405148
Potential:     -767.093408
External:        +0.000000
XC:            -515.502310
Entropy (-ST):   -0.556828
Local:          +19.343233
--------------------------
Free energy:   -453.404165
Extrapolated:  -453.125750

Fermi level: -7.34645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46888    0.17174
  0   319     -7.45769    0.16724
  0   320     -7.33684    0.10577
  0   321     -7.19760    0.04092

  1   318     -7.47948    0.35150
  1   319     -7.46132    0.33745
  1   320     -7.33674    0.21144
  1   321     -6.86093    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34225
  1 Sn   -0.00000    0.00682   -2.22408
  2 Sn   -0.00000    0.01060    1.65204
  3 O    -2.39052   -0.00256   -0.77539
  4 O     2.39052   -0.00256   -0.77539
  5 O     0.00000   -0.00894   -0.17521
  6 O     0.00000   -0.00470    0.11850
  7 Sn   -0.00000    0.02833    0.97888
  8 Sn   -0.00000    0.02311    0.62116
  9 O    -0.90327    0.02992   -0.07950
 10 O     0.90327    0.02992   -0.07950
 11 O     0.00000   -0.01664   -0.44816
 12 O     0.00000   -0.00357    0.00023
 13 Sn    0.00000   -0.00062   -0.00452
 14 Sn    0.00000   -0.00011   -0.01971
 15 O     0.00409   -0.00924   -0.00604
 16 O    -0.00409   -0.00924   -0.00604
 17 O     0.00000   -0.00598    0.04242
 18 O    -0.00000    0.01502   -0.01924
 19 Sn    0.00000   -0.01370    0.05066
 20 Sn    0.00000   -0.01002    0.05611
 21 O    -0.02369   -0.02229   -0.00825
 22 O     0.02369   -0.02229   -0.00825
 23 O    -0.00000    0.03054   -0.03835
 24 O    -0.00000    0.00041    1.30629
 25 Sn    0.00000   -0.01739   -2.18502
 26 Sn    0.00000   -0.00325    1.60068
 27 O    -2.41281   -0.02038   -0.79304
 28 O     2.41281   -0.02038   -0.79304
 29 O    -0.00000    0.00726   -0.21204
 30 O    -0.00000    0.01197    0.18460
 31 Sn    0.00000   -0.04195    0.98937
 32 Sn    0.00000   -0.12370    0.39265
 33 O    -0.95763   -0.03516   -0.08861
 34 O     0.95763   -0.03516   -0.08861
 35 O     0.00000   -0.04262   -0.65317
 36 O    -0.00000    0.00770    0.03732
 37 Sn    0.00000   -0.00650   -0.01729
 38 Sn    0.00000   -0.03220    0.00199
 39 O     0.01840    0.00198    0.01430
 40 O    -0.01840    0.00198    0.01430
 41 O     0.00000   -0.00719    0.03142
 42 O    -0.00000    0.01370   -0.04320
 43 Sn   -0.00000    0.01647    0.08992
 44 Sn    0.00000   -0.01296   -0.29163
 45 O    -0.01673    0.03188    0.06180
 46 O     0.01673    0.03188    0.06180
 47 O     0.00000   -0.00767   -0.05598
 48 O     0.00000   -0.00243    1.34656
 49 Sn   -0.00000    0.01054   -2.19365
 50 Sn    0.00000   -0.00721    1.63790
 51 O    -2.41260    0.02302   -0.79064
 52 O     2.41260    0.02302   -0.79064
 53 O    -0.00000    0.00077   -0.15883
 54 O     0.00000   -0.00711    0.13641
 55 Sn   -0.00000    0.01475    0.98216
 56 Sn   -0.00000    0.08675    0.39566
 57 O    -0.98784   -0.01406   -0.03172
 58 O     0.98784   -0.01406   -0.03172
 59 O    -0.00000    0.02176   -0.54833
 60 O     0.00000   -0.02619    0.04632
 61 Sn   -0.00000    0.02776   -0.02950
 62 Sn   -0.00000    0.02228   -0.00942
 63 O     0.00850    0.00849   -0.00043
 64 O    -0.00850    0.00849   -0.00043
 65 O     0.00000   -0.01192   -0.00342
 66 O     0.00000   -0.02353   -0.03751
 67 Sn    0.00000   -0.01699    0.06417
 68 Sn   -0.00000    0.07078    0.04041
 69 O    -0.03054   -0.06325    0.05583
 70 O     0.03054   -0.06325    0.05583
 71 O     0.00000   -0.01289   -0.03456
 72 O    -0.00000    0.02565    0.00060
 73 N    -0.00000    0.09803   -0.07127
 74 N     0.00000   -0.04971    0.10422

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    1.607977   24.437784    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.386587   27.791393    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.049052   28.842583    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:14  -3.31   +inf  -453.123604    3      1      
iter:   2  13:46:30  -4.21  -3.84  -453.133294    3      1      
iter:   3  13:49:47  -4.81  -3.58  -453.125821    3      1      
iter:   4  13:53:04  -4.74  -4.24  -453.125524    3      1      
iter:   5  13:56:19  -4.97  -4.51  -453.125536    3      1      
iter:   6  13:59:36  -6.11  -4.63  -453.125362    3      1      
iter:   7  14:02:52  -6.40  -4.63  -453.125793    3      1      
iter:   8  14:06:09  -6.18  -4.59  -453.125529    3      1      
iter:   9  14:09:25  -6.41  -4.97  -453.125524    2      1      
iter:  10  14:12:42  -7.32  -5.06  -453.125540    2      1      
iter:  11  14:15:58  -7.52  -5.14  -453.125443    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816808, -26.267607, -0.994886) |e|*Ang

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

Kinetic:       +810.379721
Potential:     -767.071822
External:        +0.000000
XC:            -515.498772
Entropy (-ST):   -0.556877
Local:          +19.343868
--------------------------
Free energy:   -453.403881
Extrapolated:  -453.125443

Fermi level: -7.34561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46797    0.17171
  0   319     -7.45688    0.16725
  0   320     -7.33604    0.10580
  0   321     -7.19699    0.04100

  1   318     -7.47852    0.35141
  1   319     -7.46050    0.33747
  1   320     -7.33595    0.21149
  1   321     -6.86036    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34237
  1 Sn   -0.00000    0.00682   -2.22391
  2 Sn   -0.00000    0.01060    1.65256
  3 O    -2.39017   -0.00256   -0.77484
  4 O     2.39017   -0.00256   -0.77484
  5 O     0.00000   -0.00894   -0.17504
  6 O     0.00000   -0.00470    0.11855
  7 Sn   -0.00000    0.02833    0.97909
  8 Sn   -0.00000    0.02311    0.62131
  9 O    -0.90327    0.02992   -0.07951
 10 O     0.90327    0.02992   -0.07951
 11 O     0.00000   -0.01664   -0.44833
 12 O     0.00000   -0.00359    0.00012
 13 Sn    0.00000   -0.00045   -0.00466
 14 Sn    0.00000   -0.00004   -0.01961
 15 O     0.00410   -0.00931   -0.00604
 16 O    -0.00410   -0.00931   -0.00604
 17 O     0.00000   -0.00634    0.04218
 18 O    -0.00000    0.01485   -0.01934
 19 Sn    0.00000   -0.01409    0.04981
 20 Sn   -0.00000    0.00081    0.06868
 21 O    -0.02111   -0.02416   -0.01224
 22 O     0.02111   -0.02416   -0.01224
 23 O    -0.00000    0.03126   -0.03873
 24 O    -0.00000    0.00041    1.30641
 25 Sn    0.00000   -0.01738   -2.18483
 26 Sn    0.00000   -0.00325    1.60119
 27 O    -2.41247   -0.02038   -0.79249
 28 O     2.41247   -0.02038   -0.79249
 29 O    -0.00000    0.00726   -0.21186
 30 O    -0.00000    0.01197    0.18465
 31 Sn    0.00000   -0.04194    0.98960
 32 Sn    0.00000   -0.12369    0.39280
 33 O    -0.95763   -0.03516   -0.08863
 34 O     0.95763   -0.03516   -0.08863
 35 O     0.00000   -0.04262   -0.65333
 36 O    -0.00000    0.00772    0.03721
 37 Sn    0.00000   -0.00649   -0.01740
 38 Sn    0.00000   -0.03223    0.00244
 39 O     0.01844    0.00194    0.01419
 40 O    -0.01844    0.00194    0.01419
 41 O     0.00000   -0.00697    0.03137
 42 O    -0.00000    0.01386   -0.04327
 43 Sn   -0.00000    0.01623    0.08977
 44 Sn    0.00000   -0.01346   -0.29285
 45 O    -0.02017    0.02882    0.06534
 46 O     0.02017    0.02882    0.06534
 47 O     0.00000   -0.00800   -0.05568
 48 O     0.00000   -0.00246    1.34667
 49 Sn   -0.00000    0.01054   -2.19347
 50 Sn    0.00000   -0.00721    1.63842
 51 O    -2.41225    0.02303   -0.79009
 52 O     2.41225    0.02303   -0.79009
 53 O    -0.00000    0.00077   -0.15865
 54 O     0.00000   -0.00711    0.13646
 55 Sn   -0.00000    0.01474    0.98239
 56 Sn   -0.00000    0.08674    0.39576
 57 O    -0.98784   -0.01406   -0.03173
 58 O     0.98784   -0.01406   -0.03173
 59 O    -0.00000    0.02177   -0.54850
 60 O     0.00000   -0.02619    0.04626
 61 Sn   -0.00000    0.02752   -0.02956
 62 Sn   -0.00000    0.02225   -0.00971
 63 O     0.00854    0.00863   -0.00049
 64 O    -0.00854    0.00863   -0.00049
 65 O     0.00000   -0.01172   -0.00315
 66 O     0.00000   -0.02329   -0.03750
 67 Sn    0.00000   -0.01690    0.06373
 68 Sn   -0.00000    0.06934    0.03846
 69 O    -0.03041   -0.06291    0.05545
 70 O     0.03041   -0.06291    0.05545
 71 O     0.00000   -0.01325   -0.03505
 72 O    -0.00000    0.06635   -0.01605
 73 N    -0.00000    0.03778   -0.10792
 74 N     0.00000   -0.05396    0.09718

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    1.610487   24.437271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.385342   27.793271    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.046677   28.844425    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:45:19  -4.42   +inf  -453.130821    3      1      
iter:   2  14:48:35  -4.86  -3.73  -453.118852    4      1      
iter:   3  14:51:51  -5.21  -3.43  -453.126832    3      1      
iter:   4  14:55:07  -6.06  -4.19  -453.125604    3      1      
iter:   5  14:58:24  -5.96  -4.78  -453.125556    3      1      
iter:   6  15:01:40  -6.61  -4.89  -453.125615    2      1      
iter:   7  15:04:56  -7.25  -5.02  -453.125612    2      1      
iter:   8  15:08:12  -7.17  -5.17  -453.125616    3      1      
iter:   9  15:11:28  -7.39  -5.21  -453.125560    2      1      
iter:  10  15:14:45  -7.69  -5.30  -453.125633    2      1      

Converged after 10 iterations.

Dipole moment: (-61.816792, -26.268410, -0.994586) |e|*Ang

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

Kinetic:       +810.343482
Potential:     -767.041292
External:        +0.000000
XC:            -515.492547
Entropy (-ST):   -0.556714
Local:          +19.343081
--------------------------
Free energy:   -453.403990
Extrapolated:  -453.125633

Fermi level: -7.34546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46791    0.17175
  0   319     -7.45654    0.16717
  0   320     -7.33583    0.10576
  0   321     -7.19686    0.04100

  1   318     -7.47852    0.35152
  1   319     -7.46017    0.33732
  1   320     -7.33574    0.21142
  1   321     -6.86022    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34235
  1 Sn   -0.00000    0.00682   -2.22385
  2 Sn   -0.00000    0.01060    1.65246
  3 O    -2.39014   -0.00256   -0.77487
  4 O     2.39014   -0.00256   -0.77487
  5 O     0.00000   -0.00894   -0.17520
  6 O     0.00000   -0.00470    0.11844
  7 Sn   -0.00000    0.02832    0.97920
  8 Sn   -0.00000    0.02312    0.62135
  9 O    -0.90329    0.02991   -0.07950
 10 O     0.90329    0.02991   -0.07950
 11 O     0.00000   -0.01665   -0.44835
 12 O     0.00000   -0.00362    0.00014
 13 Sn    0.00000   -0.00045   -0.00456
 14 Sn    0.00000   -0.00002   -0.01953
 15 O     0.00405   -0.00932   -0.00601
 16 O    -0.00405   -0.00932   -0.00601
 17 O     0.00000   -0.00624    0.04230
 18 O    -0.00000    0.01496   -0.01914
 19 Sn    0.00000   -0.01392    0.05123
 20 Sn    0.00000   -0.00824    0.05825
 21 O    -0.02248   -0.02351   -0.00980
 22 O     0.02248   -0.02351   -0.00980
 23 O    -0.00000    0.03044   -0.03732
 24 O    -0.00000    0.00041    1.30639
 25 Sn    0.00000   -0.01738   -2.18477
 26 Sn    0.00000   -0.00326    1.60110
 27 O    -2.41244   -0.02038   -0.79252
 28 O     2.41244   -0.02038   -0.79252
 29 O    -0.00000    0.00727   -0.21202
 30 O    -0.00000    0.01197    0.18453
 31 Sn    0.00000   -0.04195    0.98975
 32 Sn    0.00000   -0.12370    0.39283
 33 O    -0.95765   -0.03516   -0.08861
 34 O     0.95765   -0.03516   -0.08861
 35 O     0.00000   -0.04261   -0.65336
 36 O    -0.00000    0.00774    0.03722
 37 Sn    0.00000   -0.00648   -0.01739
 38 Sn    0.00000   -0.03228    0.00235
 39 O     0.01841    0.00195    0.01426
 40 O    -0.01841    0.00195    0.01426
 41 O     0.00000   -0.00707    0.03146
 42 O    -0.00000    0.01373   -0.04305
 43 Sn   -0.00000    0.01668    0.08915
 44 Sn    0.00000   -0.01212   -0.29320
 45 O    -0.01768    0.03061    0.06305
 46 O     0.01768    0.03061    0.06305
 47 O     0.00000   -0.00767   -0.05518
 48 O     0.00000   -0.00244    1.34665
 49 Sn   -0.00000    0.01054   -2.19341
 50 Sn    0.00000   -0.00721    1.63834
 51 O    -2.41222    0.02303   -0.79012
 52 O     2.41222    0.02303   -0.79012
 53 O    -0.00000    0.00077   -0.15881
 54 O     0.00000   -0.00711    0.13636
 55 Sn   -0.00000    0.01475    0.98249
 56 Sn   -0.00000    0.08674    0.39581
 57 O    -0.98786   -0.01405   -0.03173
 58 O     0.98786   -0.01405   -0.03173
 59 O    -0.00000    0.02177   -0.54853
 60 O     0.00000   -0.02618    0.04626
 61 Sn   -0.00000    0.02756   -0.02957
 62 Sn   -0.00000    0.02227   -0.00943
 63 O     0.00848    0.00861   -0.00044
 64 O    -0.00848    0.00861   -0.00044
 65 O     0.00000   -0.01180   -0.00324
 66 O     0.00000   -0.02342   -0.03750
 67 Sn    0.00000   -0.01702    0.06424
 68 Sn   -0.00000    0.07072    0.04101
 69 O    -0.03056   -0.06300    0.05549
 70 O     0.03056   -0.06300    0.05549
 71 O     0.00000   -0.01288   -0.03422
 72 O    -0.00000    0.04568    0.00174
 73 N    -0.00000    0.07345   -0.04321
 74 N    -0.00000    0.00238    0.07375

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    1.621608   24.434792    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.379643   27.803597    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.036682   28.852958    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:31:04  -3.09   +inf  -453.138033    3      1      
iter:   2  15:34:20  -3.86  -3.41  -453.121002    4      1      
iter:   3  15:37:36  -4.45  -3.07  -453.126323    4      1      
iter:   4  15:40:52  -4.96  -3.93  -453.124750    3      1      
iter:   5  15:44:07  -4.82  -3.87  -453.125317    2      1      
iter:   6  15:47:24  -5.09  -4.09  -453.126000    3      1      
iter:   7  15:50:40  -5.75  -4.35  -453.125770    2      1      
iter:   8  15:53:57  -6.09  -4.52  -453.125779    3      1      
iter:   9  15:57:13  -6.17  -4.60  -453.125393    3      1      
iter:  10  16:00:30  -6.57  -4.53  -453.125602    3      1      
iter:  11  16:03:48  -6.79  -4.70  -453.125896    3      1      
iter:  12  16:07:05  -7.35  -4.81  -453.125706    2      1      
iter:  13  16:10:21  -7.26  -4.95  -453.125851    2      1      
iter:  14  16:13:39  -7.28  -5.01  -453.125849    2      1      
iter:  15  16:16:56  -7.68  -5.11  -453.125805    2      1      

Converged after 15 iterations.

Dipole moment: (-61.816671, -26.270062, -0.995823) |e|*Ang

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

Kinetic:       +810.539577
Potential:     -767.203874
External:        +0.000000
XC:            -515.525516
Entropy (-ST):   -0.556865
Local:          +19.342440
--------------------------
Free energy:   -453.404238
Extrapolated:  -453.125805

Fermi level: -7.34634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46858    0.17166
  0   319     -7.45760    0.16725
  0   320     -7.33673    0.10578
  0   321     -7.19760    0.04096

  1   318     -7.47922    0.35139
  1   319     -7.46126    0.33749
  1   320     -7.33664    0.21145
  1   321     -6.86095    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34245
  1 Sn   -0.00000    0.00681   -2.22353
  2 Sn   -0.00000    0.01060    1.65300
  3 O    -2.39025   -0.00256   -0.77520
  4 O     2.39025   -0.00256   -0.77520
  5 O     0.00000   -0.00893   -0.17555
  6 O     0.00000   -0.00470    0.11824
  7 Sn   -0.00000    0.02833    0.97915
  8 Sn   -0.00000    0.02310    0.62137
  9 O    -0.90328    0.02992   -0.07962
 10 O     0.90328    0.02992   -0.07962
 11 O     0.00000   -0.01662   -0.44836
 12 O     0.00000   -0.00355    0.00009
 13 Sn    0.00000   -0.00073   -0.00417
 14 Sn    0.00000   -0.00019   -0.01963
 15 O     0.00401   -0.00921   -0.00613
 16 O    -0.00401   -0.00921   -0.00613
 17 O     0.00000   -0.00582    0.04231
 18 O    -0.00000    0.01511   -0.01916
 19 Sn    0.00000   -0.01383    0.04946
 20 Sn    0.00000   -0.01580    0.02490
 21 O    -0.02448   -0.02261   -0.00655
 22 O     0.02448   -0.02261   -0.00655
 23 O    -0.00000    0.02996   -0.03831
 24 O    -0.00000    0.00041    1.30649
 25 Sn    0.00000   -0.01739   -2.18445
 26 Sn    0.00000   -0.00325    1.60164
 27 O    -2.41255   -0.02038   -0.79284
 28 O     2.41255   -0.02038   -0.79284
 29 O    -0.00000    0.00726   -0.21237
 30 O    -0.00000    0.01197    0.18434
 31 Sn    0.00000   -0.04196    0.98964
 32 Sn    0.00000   -0.12369    0.39285
 33 O    -0.95765   -0.03515   -0.08872
 34 O     0.95765   -0.03515   -0.08872
 35 O     0.00000   -0.04263   -0.65335
 36 O    -0.00000    0.00770    0.03721
 37 Sn    0.00000   -0.00650   -0.01722
 38 Sn    0.00000   -0.03218    0.00169
 39 O     0.01830    0.00204    0.01424
 40 O    -0.01830    0.00204    0.01424
 41 O     0.00000   -0.00718    0.03119
 42 O    -0.00000    0.01376   -0.04323
 43 Sn   -0.00000    0.01650    0.08897
 44 Sn    0.00000   -0.01363   -0.29195
 45 O    -0.01264    0.03588    0.05775
 46 O     0.01264    0.03588    0.05775
 47 O     0.00000   -0.00713   -0.05609
 48 O     0.00000   -0.00244    1.34675
 49 Sn   -0.00000    0.01054   -2.19309
 50 Sn    0.00000   -0.00721    1.63887
 51 O    -2.41233    0.02302   -0.79045
 52 O     2.41233    0.02302   -0.79045
 53 O    -0.00000    0.00077   -0.15917
 54 O     0.00000   -0.00711    0.13614
 55 Sn   -0.00000    0.01476    0.98243
 56 Sn   -0.00000    0.08675    0.39588
 57 O    -0.98785   -0.01407   -0.03183
 58 O     0.98785   -0.01407   -0.03183
 59 O    -0.00000    0.02175   -0.54852
 60 O     0.00000   -0.02621    0.04614
 61 Sn   -0.00000    0.02791   -0.02931
 62 Sn   -0.00000    0.02234   -0.00906
 63 O     0.00840    0.00839   -0.00047
 64 O    -0.00840    0.00839   -0.00047
 65 O     0.00000   -0.01212   -0.00366
 66 O     0.00000   -0.02383   -0.03731
 67 Sn    0.00000   -0.01657    0.06323
 68 Sn   -0.00000    0.07181    0.03946
 69 O    -0.03033   -0.06313    0.05562
 70 O     0.03033   -0.06313    0.05562
 71 O     0.00000   -0.01286   -0.03437
 72 O     0.00000   -0.00200    0.03337
 73 N    -0.00000    0.11090   -0.07443
 74 N     0.00000   -0.02995    0.12270

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    1.621142   24.434711    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.379902   27.802537    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.037711   28.852132    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -5.16   +inf  -453.123042    3      1      
iter:   2  16:31:19  -5.43  -3.97  -453.134266    3      1      
iter:   3  16:34:35  -5.63  -3.60  -453.125701    3      1      
iter:   4  16:37:52  -6.40  -4.94  -453.125552    2      1      
iter:   5  16:41:07  -6.78  -4.95  -453.125681    2      1      
iter:   6  16:44:23  -7.08  -5.31  -453.125733    2      1      
iter:   7  16:47:39  -7.66  -5.43  -453.125728    2      1      

Converged after 7 iterations.

Dipole moment: (-61.816669, -26.269988, -0.995588) |e|*Ang

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

Kinetic:       +810.542124
Potential:     -767.204976
External:        +0.000000
XC:            -515.527255
Entropy (-ST):   -0.556964
Local:          +19.342862
--------------------------
Free energy:   -453.404210
Extrapolated:  -453.125728

Fermi level: -7.34623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46842    0.17164
  0   319     -7.45756    0.16728
  0   320     -7.33667    0.10581
  0   321     -7.19748    0.04096

  1   318     -7.47905    0.35135
  1   319     -7.46122    0.33755
  1   320     -7.33658    0.21151
  1   321     -6.86085    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34244
  1 Sn   -0.00000    0.00682   -2.22348
  2 Sn   -0.00000    0.01060    1.65306
  3 O    -2.39017   -0.00256   -0.77497
  4 O     2.39017   -0.00256   -0.77497
  5 O     0.00000   -0.00893   -0.17540
  6 O     0.00000   -0.00470    0.11822
  7 Sn   -0.00000    0.02833    0.97925
  8 Sn   -0.00000    0.02311    0.62144
  9 O    -0.90328    0.02992   -0.07973
 10 O     0.90328    0.02992   -0.07973
 11 O     0.00000   -0.01663   -0.44862
 12 O     0.00000   -0.00356   -0.00010
 13 Sn    0.00000   -0.00057   -0.00419
 14 Sn    0.00000   -0.00018   -0.01945
 15 O     0.00399   -0.00927   -0.00634
 16 O    -0.00399   -0.00927   -0.00634
 17 O     0.00000   -0.00605    0.04170
 18 O    -0.00000    0.01496   -0.01970
 19 Sn    0.00000   -0.01427    0.04902
 20 Sn    0.00000   -0.01078    0.02831
 21 O    -0.02369   -0.02364   -0.00821
 22 O     0.02369   -0.02364   -0.00821
 23 O    -0.00000    0.03001   -0.03801
 24 O    -0.00000    0.00041    1.30649
 25 Sn    0.00000   -0.01739   -2.18440
 26 Sn    0.00000   -0.00325    1.60169
 27 O    -2.41247   -0.02038   -0.79262
 28 O     2.41247   -0.02038   -0.79262
 29 O    -0.00000    0.00727   -0.21221
 30 O    -0.00000    0.01197    0.18432
 31 Sn    0.00000   -0.04196    0.98976
 32 Sn    0.00000   -0.12369    0.39290
 33 O    -0.95765   -0.03516   -0.08883
 34 O     0.95765   -0.03516   -0.08883
 35 O     0.00000   -0.04262   -0.65360
 36 O    -0.00000    0.00772    0.03699
 37 Sn    0.00000   -0.00659   -0.01734
 38 Sn    0.00000   -0.03220    0.00191
 39 O     0.01829    0.00205    0.01397
 40 O    -0.01829    0.00205    0.01397
 41 O     0.00000   -0.00699    0.03078
 42 O    -0.00000    0.01395   -0.04367
 43 Sn   -0.00000    0.01629    0.08945
 44 Sn    0.00000   -0.01431   -0.29137
 45 O    -0.01263    0.03595    0.05767
 46 O     0.01263    0.03595    0.05767
 47 O     0.00000   -0.00695   -0.05558
 48 O     0.00000   -0.00245    1.34675
 49 Sn   -0.00000    0.01054   -2.19304
 50 Sn    0.00000   -0.00721    1.63893
 51 O    -2.41225    0.02303   -0.79022
 52 O     2.41225    0.02303   -0.79022
 53 O    -0.00000    0.00077   -0.15901
 54 O     0.00000   -0.00712    0.13613
 55 Sn   -0.00000    0.01476    0.98254
 56 Sn   -0.00000    0.08675    0.39591
 57 O    -0.98785   -0.01406   -0.03194
 58 O     0.98785   -0.01406   -0.03194
 59 O    -0.00000    0.02175   -0.54876
 60 O     0.00000   -0.02622    0.04593
 61 Sn   -0.00000    0.02782   -0.02933
 62 Sn   -0.00000    0.02235   -0.00895
 63 O     0.00840    0.00845   -0.00068
 64 O    -0.00840    0.00845   -0.00068
 65 O     0.00000   -0.01210   -0.00379
 66 O     0.00000   -0.02381   -0.03750
 67 Sn    0.00000   -0.01621    0.06320
 68 Sn   -0.00000    0.07108    0.03851
 69 O    -0.03021   -0.06275    0.05515
 70 O     0.03021   -0.06275    0.05515
 71 O     0.00000   -0.01301   -0.03442
 72 O    -0.00000    0.00393    0.02789
 73 N    -0.00000    0.08912   -0.07452
 74 N     0.00000   -0.05339    0.12852

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    1.630643   24.432503    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.374822   27.810465    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.028839   28.858737    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:16:56  -3.25   +inf  -453.137382    3      1      
iter:   2  17:20:12  -3.97  -3.43  -453.120158    4      1      
iter:   3  17:23:27  -4.51  -3.09  -453.126273    4      1      
iter:   4  17:26:43  -5.18  -3.98  -453.124966    3      1      
iter:   5  17:30:00  -4.96  -4.07  -453.125101    3      1      
iter:   6  17:33:16  -5.24  -4.14  -453.125703    3      1      
iter:   7  17:36:31  -5.91  -4.45  -453.125572    2      1      
iter:   8  17:39:49  -6.24  -4.58  -453.125590    3      1      
iter:   9  17:43:05  -6.24  -4.72  -453.125239    2      1      
iter:  10  17:46:21  -6.58  -4.64  -453.125356    2      1      
iter:  11  17:49:38  -7.03  -4.86  -453.125763    3      1      
iter:  12  17:52:54  -7.42  -4.79  -453.125496    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816580, -26.271987, -0.995985) |e|*Ang

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

Kinetic:       +810.671990
Potential:     -767.311417
External:        +0.000000
XC:            -515.548530
Entropy (-ST):   -0.557147
Local:          +19.341034
--------------------------
Free energy:   -453.404070
Extrapolated:  -453.125496

Fermi level: -7.34651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46849    0.17156
  0   319     -7.45796    0.16733
  0   320     -7.33707    0.10587
  0   321     -7.19767    0.04093

  1   318     -7.47919    0.35125
  1   319     -7.46164    0.33767
  1   320     -7.33698    0.21164
  1   321     -6.86106    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34222
  1 Sn   -0.00000    0.00682   -2.22288
  2 Sn   -0.00000    0.01060    1.65394
  3 O    -2.39018   -0.00256   -0.77459
  4 O     2.39018   -0.00256   -0.77459
  5 O     0.00000   -0.00893   -0.17516
  6 O     0.00000   -0.00470    0.11823
  7 Sn   -0.00000    0.02831    0.97946
  8 Sn   -0.00000    0.02312    0.62160
  9 O    -0.90325    0.02992   -0.07958
 10 O     0.90325    0.02992   -0.07958
 11 O     0.00000   -0.01662   -0.44852
 12 O     0.00000   -0.00355   -0.00005
 13 Sn    0.00000   -0.00076   -0.00364
 14 Sn    0.00000   -0.00019   -0.01918
 15 O     0.00389   -0.00921   -0.00619
 16 O    -0.00389   -0.00921   -0.00619
 17 O     0.00000   -0.00581    0.04192
 18 O    -0.00000    0.01512   -0.01914
 19 Sn    0.00000   -0.01418    0.04827
 20 Sn    0.00000   -0.02356   -0.00820
 21 O    -0.02676   -0.02232   -0.00367
 22 O     0.02676   -0.02232   -0.00367
 23 O    -0.00000    0.02861   -0.03829
 24 O    -0.00000    0.00041    1.30626
 25 Sn    0.00000   -0.01739   -2.18380
 26 Sn    0.00000   -0.00326    1.60257
 27 O    -2.41247   -0.02038   -0.79224
 28 O     2.41247   -0.02038   -0.79224
 29 O    -0.00000    0.00726   -0.21197
 30 O    -0.00000    0.01196    0.18433
 31 Sn    0.00000   -0.04196    0.99004
 32 Sn    0.00000   -0.12370    0.39305
 33 O    -0.95762   -0.03515   -0.08866
 34 O     0.95762   -0.03515   -0.08866
 35 O     0.00000   -0.04262   -0.65350
 36 O    -0.00000    0.00771    0.03709
 37 Sn    0.00000   -0.00651   -0.01691
 38 Sn    0.00000   -0.03229    0.00166
 39 O     0.01819    0.00212    0.01427
 40 O    -0.01819    0.00212    0.01427
 41 O     0.00000   -0.00716    0.03085
 42 O    -0.00000    0.01384   -0.04324
 43 Sn   -0.00000    0.01696    0.08730
 44 Sn    0.00000   -0.01352   -0.29313
 45 O    -0.00600    0.04165    0.05130
 46 O     0.00600    0.04165    0.05130
 47 O     0.00000   -0.00632   -0.05635
 48 O     0.00000   -0.00242    1.34652
 49 Sn   -0.00000    0.01054   -2.19244
 50 Sn    0.00000   -0.00721    1.63982
 51 O    -2.41226    0.02302   -0.78985
 52 O     2.41226    0.02302   -0.78985
 53 O    -0.00000    0.00077   -0.15878
 54 O     0.00000   -0.00711    0.13615
 55 Sn   -0.00000    0.01478    0.98274
 56 Sn   -0.00000    0.08675    0.39612
 57 O    -0.98782   -0.01406   -0.03179
 58 O     0.98782   -0.01406   -0.03179
 59 O    -0.00000    0.02174   -0.54872
 60 O     0.00000   -0.02622    0.04597
 61 Sn   -0.00000    0.02802   -0.02900
 62 Sn   -0.00000    0.02242   -0.00821
 63 O     0.00828    0.00830   -0.00046
 64 O    -0.00828    0.00830   -0.00046
 65 O     0.00000   -0.01233   -0.00387
 66 O     0.00000   -0.02413   -0.03732
 67 Sn    0.00000   -0.01619    0.06218
 68 Sn   -0.00000    0.07297    0.03840
 69 O    -0.03017   -0.06273    0.05527
 70 O     0.03017   -0.06273    0.05527
 71 O     0.00000   -0.01239   -0.03418
 72 O     0.00000   -0.00636    0.06575
 73 N    -0.00000    0.10125   -0.08079
 74 N    -0.00000    0.01966    0.14444

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    1.641297   24.430194    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.369025   27.819337    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.019112   28.866275    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.16   +inf  -453.139815    4      1      
iter:   2  18:16:22  -3.87  -3.39  -453.122648    4      1      
iter:   3  18:19:37  -4.41  -3.04  -453.126971    4      1      
iter:   4  18:22:52  -5.09  -3.94  -453.125664    3      1      
iter:   5  18:26:07  -4.93  -4.03  -453.125564    3      1      
iter:   6  18:29:22  -5.13  -4.05  -453.126304    3      1      
iter:   7  18:32:38  -5.82  -4.40  -453.126168    2      1      
iter:   8  18:35:54  -6.19  -4.52  -453.126373    3      1      
iter:   9  18:39:10  -6.11  -4.66  -453.125908    2      1      
iter:  10  18:42:26  -6.52  -4.60  -453.125926    2      1      
iter:  11  18:45:42  -6.97  -4.76  -453.126386    3      1      
iter:  12  18:48:59  -7.25  -4.73  -453.126097    2      1      
iter:  13  18:52:15  -7.44  -5.05  -453.126165    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816490, -26.274191, -0.996149) |e|*Ang

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

Kinetic:       +810.783533
Potential:     -767.403442
External:        +0.000000
XC:            -515.566796
Entropy (-ST):   -0.557167
Local:          +19.339123
--------------------------
Free energy:   -453.404749
Extrapolated:  -453.126165

Fermi level: -7.34668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46852    0.17151
  0   319     -7.45820    0.16736
  0   320     -7.33727    0.10589
  0   321     -7.19776    0.04090

  1   318     -7.47925    0.35117
  1   319     -7.46190    0.33774
  1   320     -7.33718    0.21168
  1   321     -6.86112    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00205    1.34250
  1 Sn   -0.00000    0.00682   -2.22288
  2 Sn   -0.00000    0.01060    1.65370
  3 O    -2.39039   -0.00256   -0.77501
  4 O     2.39039   -0.00256   -0.77501
  5 O     0.00000   -0.00892   -0.17543
  6 O     0.00000   -0.00470    0.11811
  7 Sn   -0.00000    0.02831    0.97946
  8 Sn   -0.00000    0.02310    0.62157
  9 O    -0.90328    0.02993   -0.07960
 10 O     0.90328    0.02993   -0.07960
 11 O     0.00000   -0.01659   -0.44849
 12 O     0.00000   -0.00348   -0.00006
 13 Sn    0.00000   -0.00094   -0.00326
 14 Sn    0.00000   -0.00038   -0.01913
 15 O     0.00387   -0.00911   -0.00619
 16 O    -0.00387   -0.00911   -0.00619
 17 O     0.00000   -0.00546    0.04204
 18 O    -0.00000    0.01522   -0.01911
 19 Sn    0.00000   -0.01433    0.04706
 20 Sn    0.00000   -0.02675   -0.03566
 21 O    -0.02882   -0.02104   -0.00067
 22 O     0.02882   -0.02104   -0.00067
 23 O    -0.00000    0.02825   -0.03815
 24 O    -0.00000    0.00041    1.30653
 25 Sn    0.00000   -0.01739   -2.18381
 26 Sn    0.00000   -0.00325    1.60234
 27 O    -2.41269   -0.02038   -0.79265
 28 O     2.41269   -0.02038   -0.79265
 29 O    -0.00000    0.00726   -0.21224
 30 O    -0.00000    0.01196    0.18422
 31 Sn    0.00000   -0.04197    0.98997
 32 Sn    0.00000   -0.12369    0.39301
 33 O    -0.95766   -0.03515   -0.08868
 34 O     0.95766   -0.03515   -0.08868
 35 O     0.00000   -0.04264   -0.65346
 36 O    -0.00000    0.00768    0.03711
 37 Sn    0.00000   -0.00659   -0.01685
 38 Sn    0.00000   -0.03220    0.00118
 39 O     0.01811    0.00220    0.01432
 40 O    -0.01811    0.00220    0.01432
 41 O     0.00000   -0.00732    0.03065
 42 O    -0.00000    0.01384   -0.04346
 43 Sn   -0.00000    0.01659    0.08847
 44 Sn    0.00000   -0.01523   -0.29013
 45 O    -0.00106    0.04683    0.04635
 46 O     0.00106    0.04683    0.04635
 47 O     0.00000   -0.00591   -0.05634
 48 O     0.00000   -0.00241    1.34680
 49 Sn   -0.00000    0.01054   -2.19244
 50 Sn    0.00000   -0.00721    1.63958
 51 O    -2.41247    0.02302   -0.79026
 52 O     2.41247    0.02302   -0.79026
 53 O    -0.00000    0.00076   -0.15905
 54 O     0.00000   -0.00711    0.13602
 55 Sn   -0.00000    0.01479    0.98272
 56 Sn   -0.00000    0.08676    0.39612
 57 O    -0.98785   -0.01407   -0.03181
 58 O     0.98785   -0.01407   -0.03181
 59 O    -0.00000    0.02172   -0.54868
 60 O     0.00000   -0.02625    0.04587
 61 Sn   -0.00000    0.02833   -0.02882
 62 Sn   -0.00000    0.02252   -0.00772
 63 O     0.00823    0.00811   -0.00043
 64 O    -0.00823    0.00811   -0.00043
 65 O     0.00000   -0.01257   -0.00423
 66 O     0.00000   -0.02442   -0.03707
 67 Sn    0.00000   -0.01555    0.06203
 68 Sn   -0.00000    0.07325    0.03700
 69 O    -0.03004   -0.06282    0.05527
 70 O     0.03004   -0.06282    0.05527
 71 O     0.00000   -0.01232   -0.03376
 72 O     0.00000   -0.00240    0.08733
 73 N    -0.00000    0.06417   -0.09712
 74 N     0.00000   -0.06206    0.19089

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   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    1.652208   24.427943    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.363550   27.827941    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.008137   28.873633    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:39  -3.13   +inf  -453.132163    4      1      
iter:   2  19:15:56  -4.01  -3.63  -453.119752    4      1      
iter:   3  19:19:12  -4.62  -3.34  -453.126573    3      1      
iter:   4  19:22:28  -4.80  -4.09  -453.126206    3      1      
iter:   5  19:25:45  -4.88  -4.22  -453.127103    3      1      
iter:   6  19:29:01  -5.54  -4.26  -453.126605    3      1      
iter:   7  19:32:16  -6.20  -4.43  -453.126482    2      1      
iter:   8  19:35:33  -5.97  -4.61  -453.126470    3      1      
iter:   9  19:38:50  -6.14  -4.68  -453.126136    3      1      
iter:  10  19:42:05  -6.51  -4.62  -453.126400    2      1      
iter:  11  19:45:22  -6.94  -4.85  -453.126435    2      1      
iter:  12  19:48:37  -7.27  -5.08  -453.126439    2      1      
iter:  13  19:51:52  -7.61  -5.15  -453.126435    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816392, -26.276936, -0.996024) |e|*Ang

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

Kinetic:       +810.782970
Potential:     -767.403440
External:        +0.000000
XC:            -515.564561
Entropy (-ST):   -0.557365
Local:          +19.337280
--------------------------
Free energy:   -453.405117
Extrapolated:  -453.126435

Fermi level: -7.34661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46827    0.17144
  0   319     -7.45840    0.16747
  0   320     -7.33727    0.10593
  0   321     -7.19788    0.04096

  1   318     -7.47894    0.35100
  1   319     -7.46211    0.33797
  1   320     -7.33718    0.21176
  1   321     -6.86130    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34228
  1 Sn   -0.00000    0.00681   -2.22329
  2 Sn   -0.00000    0.01059    1.65342
  3 O    -2.38999   -0.00256   -0.77453
  4 O     2.38999   -0.00256   -0.77453
  5 O     0.00000   -0.00893   -0.17513
  6 O     0.00000   -0.00469    0.11831
  7 Sn   -0.00000    0.02832    0.97941
  8 Sn   -0.00000    0.02308    0.62178
  9 O    -0.90320    0.02993   -0.07965
 10 O     0.90320    0.02993   -0.07965
 11 O     0.00000   -0.01658   -0.44857
 12 O     0.00000   -0.00344   -0.00031
 13 Sn    0.00000   -0.00120   -0.00294
 14 Sn    0.00000   -0.00053   -0.01919
 15 O     0.00392   -0.00903   -0.00646
 16 O    -0.00392   -0.00903   -0.00646
 17 O     0.00000   -0.00501    0.04174
 18 O    -0.00000    0.01533   -0.01972
 19 Sn    0.00000   -0.01432    0.04660
 20 Sn    0.00000   -0.03175   -0.06361
 21 O    -0.03063   -0.01986    0.00182
 22 O     0.03063   -0.01986    0.00182
 23 O    -0.00000    0.02807   -0.03744
 24 O    -0.00000    0.00041    1.30631
 25 Sn    0.00000   -0.01739   -2.18421
 26 Sn    0.00000   -0.00325    1.60204
 27 O    -2.41229   -0.02038   -0.79217
 28 O     2.41229   -0.02038   -0.79217
 29 O    -0.00000    0.00726   -0.21195
 30 O    -0.00000    0.01196    0.18442
 31 Sn    0.00000   -0.04198    0.98989
 32 Sn    0.00000   -0.12368    0.39321
 33 O    -0.95758   -0.03514   -0.08874
 34 O     0.95758   -0.03514   -0.08874
 35 O     0.00000   -0.04264   -0.65352
 36 O    -0.00000    0.00766    0.03690
 37 Sn    0.00000   -0.00665   -0.01661
 38 Sn    0.00000   -0.03212    0.00054
 39 O     0.01813    0.00227    0.01416
 40 O    -0.01813    0.00227    0.01416
 41 O     0.00000   -0.00751    0.03009
 42 O    -0.00000    0.01386   -0.04428
 43 Sn   -0.00000    0.01618    0.09074
 44 Sn    0.00000   -0.01690   -0.28596
 45 O     0.00321    0.05147    0.04137
 46 O    -0.00321    0.05147    0.04137
 47 O     0.00000   -0.00568   -0.05532
 48 O     0.00000   -0.00243    1.34658
 49 Sn   -0.00000    0.01054   -2.19284
 50 Sn    0.00000   -0.00721    1.63929
 51 O    -2.41208    0.02302   -0.78978
 52 O     2.41208    0.02302   -0.78978
 53 O    -0.00000    0.00077   -0.15875
 54 O     0.00000   -0.00711    0.13622
 55 Sn   -0.00000    0.01480    0.98266
 56 Sn   -0.00000    0.08677    0.39637
 57 O    -0.98777   -0.01408   -0.03186
 58 O     0.98777   -0.01408   -0.03186
 59 O    -0.00000    0.02171   -0.54874
 60 O     0.00000   -0.02627    0.04558
 61 Sn   -0.00000    0.02867   -0.02858
 62 Sn   -0.00000    0.02258   -0.00736
 63 O     0.00825    0.00793   -0.00063
 64 O    -0.00825    0.00793   -0.00063
 65 O     0.00000   -0.01284   -0.00496
 66 O     0.00000   -0.02470   -0.03757
 67 Sn    0.00000   -0.01503    0.06282
 68 Sn   -0.00000    0.07331    0.03669
 69 O    -0.02981   -0.06294    0.05535
 70 O     0.02981   -0.06294    0.05535
 71 O     0.00000   -0.01226   -0.03235
 72 O     0.00000   -0.01716    0.09178
 73 N    -0.00000    0.05759   -0.05924
 74 N    -0.00000    0.02671    0.05164

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   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    1.662931   24.425608    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.357779   27.835889    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.996935   28.879594    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:03  -3.17   +inf  -453.138705    3      1      
iter:   2  20:12:20  -3.87  -3.40  -453.121177    4      1      
iter:   3  20:15:37  -4.41  -3.06  -453.126964    4      1      
iter:   4  20:18:52  -5.07  -3.91  -453.125415    3      1      
iter:   5  20:22:08  -4.92  -4.09  -453.125338    3      1      
iter:   6  20:25:25  -5.12  -4.10  -453.125929    3      1      
iter:   7  20:28:41  -5.83  -4.42  -453.125822    2      1      
iter:   8  20:31:57  -6.08  -4.53  -453.125890    3      1      
iter:   9  20:35:14  -6.08  -4.71  -453.125530    2      1      
iter:  10  20:38:30  -6.44  -4.67  -453.125715    2      1      
iter:  11  20:41:46  -6.96  -4.94  -453.125889    2      1      
iter:  12  20:45:02  -7.71  -4.90  -453.125754    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816327, -26.279793, -0.996601) |e|*Ang

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

Kinetic:       +810.921753
Potential:     -767.517387
External:        +0.000000
XC:            -515.587666
Entropy (-ST):   -0.557460
Local:          +19.336276
--------------------------
Free energy:   -453.404484
Extrapolated:  -453.125754

Fermi level: -7.34711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46868    0.17140
  0   319     -7.45898    0.16750
  0   320     -7.33794    0.10602
  0   321     -7.19810    0.04087

  1   318     -7.47945    0.35100
  1   319     -7.46270    0.33803
  1   320     -7.33786    0.21195
  1   321     -6.86150    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34219
  1 Sn   -0.00000    0.00682   -2.22279
  2 Sn   -0.00000    0.01060    1.65409
  3 O    -2.39017   -0.00256   -0.77471
  4 O     2.39017   -0.00256   -0.77471
  5 O     0.00000   -0.00892   -0.17536
  6 O     0.00000   -0.00469    0.11812
  7 Sn   -0.00000    0.02830    0.97964
  8 Sn   -0.00000    0.02309    0.62185
  9 O    -0.90324    0.02994   -0.07957
 10 O     0.90324    0.02994   -0.07957
 11 O     0.00000   -0.01656   -0.44854
 12 O     0.00000   -0.00341   -0.00010
 13 Sn    0.00000   -0.00124   -0.00261
 14 Sn    0.00000   -0.00064   -0.01907
 15 O     0.00380   -0.00898   -0.00630
 16 O    -0.00380   -0.00898   -0.00630
 17 O     0.00000   -0.00494    0.04186
 18 O    -0.00000    0.01546   -0.01924
 19 Sn    0.00000   -0.01488    0.04503
 20 Sn    0.00000   -0.04198   -0.09506
 21 O    -0.03373   -0.01882    0.00609
 22 O     0.03373   -0.01882    0.00609
 23 O    -0.00000    0.02648   -0.03815
 24 O    -0.00000    0.00041    1.30623
 25 Sn    0.00000   -0.01739   -2.18372
 26 Sn    0.00000   -0.00325    1.60271
 27 O    -2.41247   -0.02038   -0.79236
 28 O     2.41247   -0.02038   -0.79236
 29 O    -0.00000    0.00726   -0.21217
 30 O    -0.00000    0.01196    0.18423
 31 Sn    0.00000   -0.04198    0.99016
 32 Sn    0.00000   -0.12368    0.39324
 33 O    -0.95763   -0.03514   -0.08863
 34 O     0.95763   -0.03514   -0.08863
 35 O     0.00000   -0.04266   -0.65347
 36 O    -0.00000    0.00765    0.03712
 37 Sn    0.00000   -0.00670   -0.01692
 38 Sn    0.00000   -0.03215    0.00008
 39 O     0.01799    0.00236    0.01437
 40 O    -0.01799    0.00236    0.01437
 41 O     0.00000   -0.00759    0.03027
 42 O    -0.00000    0.01370   -0.04378
 43 Sn   -0.00000    0.01658    0.08878
 44 Sn    0.00000   -0.01642   -0.28757
 45 O     0.01053    0.05764    0.03447
 46 O    -0.01053    0.05764    0.03447
 47 O     0.00000   -0.00466   -0.05656
 48 O     0.00000   -0.00243    1.34649
 49 Sn   -0.00000    0.01054   -2.19235
 50 Sn    0.00000   -0.00721    1.63997
 51 O    -2.41225    0.02302   -0.78996
 52 O     2.41225    0.02302   -0.78996
 53 O    -0.00000    0.00077   -0.15898
 54 O     0.00000   -0.00711    0.13604
 55 Sn   -0.00000    0.01482    0.98290
 56 Sn   -0.00000    0.08677    0.39644
 57 O    -0.98781   -0.01409   -0.03177
 58 O     0.98781   -0.01409   -0.03177
 59 O    -0.00000    0.02170   -0.54876
 60 O     0.00000   -0.02629    0.04567
 61 Sn   -0.00000    0.02886   -0.02853
 62 Sn   -0.00000    0.02270   -0.00666
 63 O     0.00811    0.00777   -0.00043
 64 O    -0.00811    0.00777   -0.00043
 65 O     0.00000   -0.01302   -0.00476
 66 O     0.00000   -0.02499   -0.03689
 67 Sn    0.00000   -0.01428    0.06153
 68 Sn   -0.00000    0.07430    0.03480
 69 O    -0.02981   -0.06256    0.05523
 70 O     0.02981   -0.06256    0.05523
 71 O     0.00000   -0.01172   -0.03307
 72 O     0.00000   -0.05207    0.14789
 73 N    -0.00000    0.09445   -0.04240
 74 N    -0.00000    0.00169    0.10645

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   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    1.672736   24.424670    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.353436   27.844046    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.983862   28.885546    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:05:37  -3.13   +inf  -453.128067    4      1      
iter:   2  21:08:54  -4.02  -3.83  -453.121836    3      1      
iter:   3  21:12:10  -4.57  -3.64  -453.126067    3      1      
iter:   4  21:15:26  -4.88  -4.11  -453.126211    3      1      
iter:   5  21:18:43  -4.74  -4.11  -453.125425    3      1      
iter:   6  21:21:58  -5.49  -4.37  -453.125682    2      1      
iter:   7  21:25:13  -5.93  -4.51  -453.125589    3      1      
iter:   8  21:28:28  -5.71  -4.67  -453.125520    3      1      
iter:   9  21:31:44  -6.28  -4.86  -453.125474    2      1      
iter:  10  21:35:00  -6.88  -4.92  -453.125601    2      1      
iter:  11  21:38:15  -7.12  -4.94  -453.125476    2      1      
iter:  12  21:41:30  -7.04  -5.07  -453.125757    2      1      
iter:  13  21:44:47  -7.58  -4.96  -453.125616    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816282, -26.282726, -0.995757) |e|*Ang

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

Kinetic:       +810.809987
Potential:     -767.428590
External:        +0.000000
XC:            -515.564783
Entropy (-ST):   -0.557347
Local:          +19.336443
--------------------------
Free energy:   -453.404290
Extrapolated:  -453.125616

Fermi level: -7.34643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46804    0.17142
  0   319     -7.45837    0.16753
  0   320     -7.33719    0.10599
  0   321     -7.19756    0.04092

  1   318     -7.47872    0.35096
  1   319     -7.46208    0.33809
  1   320     -7.33712    0.21188
  1   321     -6.86093    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34288
  1 Sn   -0.00000    0.00681   -2.22323
  2 Sn   -0.00000    0.01059    1.65360
  3 O    -2.39028   -0.00256   -0.77497
  4 O     2.39028   -0.00256   -0.77497
  5 O     0.00000   -0.00892   -0.17552
  6 O     0.00000   -0.00469    0.11824
  7 Sn   -0.00000    0.02833    0.97935
  8 Sn   -0.00000    0.02300    0.62150
  9 O    -0.90322    0.02996   -0.07964
 10 O     0.90322    0.02996   -0.07964
 11 O     0.00000   -0.01652   -0.44845
 12 O     0.00000   -0.00328   -0.00017
 13 Sn    0.00000   -0.00161   -0.00258
 14 Sn    0.00000   -0.00105   -0.01932
 15 O     0.00397   -0.00881   -0.00656
 16 O    -0.00397   -0.00881   -0.00656
 17 O     0.00000   -0.00414    0.04186
 18 O    -0.00000    0.01569   -0.02013
 19 Sn    0.00000   -0.01466    0.04324
 20 Sn    0.00000   -0.03733   -0.09884
 21 O    -0.03487   -0.01612    0.00735
 22 O     0.03487   -0.01612    0.00735
 23 O    -0.00000    0.02772   -0.03802
 24 O    -0.00000    0.00041    1.30692
 25 Sn    0.00000   -0.01739   -2.18420
 26 Sn    0.00000   -0.00325    1.60223
 27 O    -2.41259   -0.02038   -0.79261
 28 O     2.41259   -0.02038   -0.79261
 29 O    -0.00000    0.00725   -0.21234
 30 O    -0.00000    0.01196    0.18438
 31 Sn    0.00000   -0.04198    0.98959
 32 Sn    0.00000   -0.12363    0.39289
 33 O    -0.95761   -0.03512   -0.08875
 34 O     0.95761   -0.03512   -0.08875
 35 O     0.00000   -0.04268   -0.65339
 36 O    -0.00000    0.00758    0.03714
 37 Sn    0.00000   -0.00691   -0.01699
 38 Sn    0.00000   -0.03188   -0.00064
 39 O     0.01801    0.00249    0.01414
 40 O    -0.01801    0.00249    0.01414
 41 O     0.00000   -0.00795    0.03007
 42 O    -0.00000    0.01363   -0.04521
 43 Sn   -0.00000    0.01515    0.09331
 44 Sn    0.00000   -0.01996   -0.28059
 45 O     0.01109    0.05992    0.03210
 46 O    -0.01109    0.05992    0.03210
 47 O     0.00000   -0.00520   -0.05626
 48 O     0.00000   -0.00244    1.34718
 49 Sn   -0.00000    0.01054   -2.19281
 50 Sn    0.00000   -0.00720    1.63945
 51 O    -2.41237    0.02302   -0.79022
 52 O     2.41237    0.02302   -0.79022
 53 O    -0.00000    0.00077   -0.15913
 54 O     0.00000   -0.00712    0.13612
 55 Sn   -0.00000    0.01479    0.98250
 56 Sn   -0.00000    0.08681    0.39613
 57 O    -0.98780   -0.01413   -0.03185
 58 O     0.98780   -0.01413   -0.03185
 59 O    -0.00000    0.02167   -0.54862
 60 O     0.00000   -0.02635    0.04555
 61 Sn   -0.00000    0.02943   -0.02863
 62 Sn   -0.00000    0.02287   -0.00663
 63 O     0.00821    0.00745   -0.00067
 64 O    -0.00821    0.00745   -0.00067
 65 O     0.00000   -0.01329   -0.00551
 66 O     0.00000   -0.02523   -0.03742
 67 Sn    0.00000   -0.01358    0.06210
 68 Sn   -0.00000    0.07245    0.03178
 69 O    -0.02964   -0.06332    0.05482
 70 O     0.02964   -0.06332    0.05482
 71 O     0.00000   -0.01204   -0.03241
 72 O     0.00000   -0.03289    0.17815
 73 N    -0.00000    0.01781    0.02216
 74 N    -0.00000    0.04408    0.02507

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   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    1.682457   24.424936    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.349039   27.852173    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.971185   28.891017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:21  -3.16   +inf  -453.122981    3      1      
iter:   2  22:02:38  -4.04  -3.78  -453.133415    3      1      
iter:   3  22:05:55  -4.58  -3.56  -453.125367    3      1      
iter:   4  22:09:11  -4.84  -4.13  -453.124552    3      1      
iter:   5  22:12:27  -4.80  -4.08  -453.125712    3      1      
iter:   6  22:15:43  -5.46  -4.35  -453.125357    3      1      
iter:   7  22:18:59  -5.97  -4.50  -453.125306    2      1      
iter:   8  22:22:15  -5.82  -4.66  -453.125081    3      1      
iter:   9  22:25:31  -6.15  -4.74  -453.125266    2      1      
iter:  10  22:28:48  -6.59  -4.86  -453.125153    2      1      
iter:  11  22:32:05  -7.14  -4.96  -453.125207    2      1      
iter:  12  22:35:21  -7.29  -5.09  -453.125265    2      1      
iter:  13  22:38:38  -7.73  -5.19  -453.125195    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816342, -26.286542, -0.995793) |e|*Ang

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

Kinetic:       +810.724520
Potential:     -767.357219
External:        +0.000000
XC:            -515.549824
Entropy (-ST):   -0.557497
Local:          +19.336077
--------------------------
Free energy:   -453.403943
Extrapolated:  -453.125195

Fermi level: -7.34681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46854    0.17146
  0   319     -7.45893    0.16760
  0   320     -7.33775    0.10608
  0   321     -7.19772    0.04084

  1   318     -7.47923    0.35106
  1   319     -7.46263    0.33822
  1   320     -7.33767    0.21207
  1   321     -6.86111    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34197
  1 Sn   -0.00000    0.00681   -2.22362
  2 Sn   -0.00000    0.01059    1.65296
  3 O    -2.39024   -0.00256   -0.77489
  4 O     2.39024   -0.00256   -0.77489
  5 O     0.00000   -0.00892   -0.17506
  6 O     0.00000   -0.00468    0.11846
  7 Sn   -0.00000    0.02831    0.97925
  8 Sn   -0.00000    0.02303    0.62159
  9 O    -0.90319    0.02996   -0.07958
 10 O     0.90319    0.02996   -0.07958
 11 O     0.00000   -0.01654   -0.44839
 12 O     0.00000   -0.00331   -0.00004
 13 Sn    0.00000   -0.00153   -0.00279
 14 Sn    0.00000   -0.00104   -0.01949
 15 O     0.00398   -0.00882   -0.00652
 16 O    -0.00398   -0.00882   -0.00652
 17 O     0.00000   -0.00423    0.04160
 18 O    -0.00000    0.01557   -0.02029
 19 Sn    0.00000   -0.01504    0.04384
 20 Sn    0.00000   -0.04513   -0.08908
 21 O    -0.03943   -0.01297    0.01222
 22 O     0.03943   -0.01297    0.01222
 23 O    -0.00000    0.02639   -0.03805
 24 O    -0.00000    0.00041    1.30602
 25 Sn    0.00000   -0.01739   -2.18457
 26 Sn    0.00000   -0.00325    1.60159
 27 O    -2.41254   -0.02038   -0.79253
 28 O     2.41254   -0.02038   -0.79253
 29 O    -0.00000    0.00726   -0.21187
 30 O    -0.00000    0.01196    0.18458
 31 Sn    0.00000   -0.04200    0.98963
 32 Sn    0.00000   -0.12365    0.39295
 33 O    -0.95759   -0.03513   -0.08866
 34 O     0.95759   -0.03513   -0.08866
 35 O     0.00000   -0.04268   -0.65333
 36 O    -0.00000    0.00760    0.03723
 37 Sn    0.00000   -0.00703   -0.01750
 38 Sn    0.00000   -0.03191   -0.00123
 39 O     0.01804    0.00251    0.01421
 40 O    -0.01804    0.00251    0.01421
 41 O     0.00000   -0.00798    0.03006
 42 O    -0.00000    0.01348   -0.04514
 43 Sn   -0.00000    0.01551    0.09381
 44 Sn    0.00000   -0.01867   -0.27993
 45 O     0.01563    0.06281    0.02757
 46 O    -0.01563    0.06281    0.02757
 47 O     0.00000   -0.00455   -0.05639
 48 O     0.00000   -0.00244    1.34628
 49 Sn   -0.00000    0.01054   -2.19319
 50 Sn    0.00000   -0.00720    1.63883
 51 O    -2.41232    0.02302   -0.79014
 52 O     2.41232    0.02302   -0.79014
 53 O    -0.00000    0.00077   -0.15866
 54 O     0.00000   -0.00712    0.13635
 55 Sn   -0.00000    0.01482    0.98246
 56 Sn   -0.00000    0.08680    0.39623
 57 O    -0.98777   -0.01412   -0.03178
 58 O     0.98777   -0.01412   -0.03178
 59 O    -0.00000    0.02168   -0.54856
 60 O     0.00000   -0.02634    0.04562
 61 Sn   -0.00000    0.02951   -0.02880
 62 Sn   -0.00000    0.02286   -0.00623
 63 O     0.00823    0.00742   -0.00059
 64 O    -0.00823    0.00742   -0.00059
 65 O     0.00000   -0.01332   -0.00516
 66 O     0.00000   -0.02519   -0.03716
 67 Sn    0.00000   -0.01311    0.06291
 68 Sn   -0.00000    0.07232    0.03222
 69 O    -0.02982   -0.06268    0.05509
 70 O     0.02982   -0.06268    0.05509
 71 O     0.00000   -0.01136   -0.03238
 72 O     0.00000   -0.02846    0.17259
 73 N    -0.00000    0.00805    0.04802
 74 N    -0.00000    0.01478   -0.00861

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   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    1.680168   24.426952    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.350181   27.850460    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.970898   28.888721    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -4.46   +inf  -453.124778    3      1      
iter:   2  22:59:24  -5.30  -4.08  -453.127869    3      1      
iter:   3  23:02:40  -5.86  -4.00  -453.125293    3      1      
iter:   4  23:05:58  -6.31  -4.41  -453.126050    3      1      
iter:   5  23:09:14  -6.07  -4.48  -453.125632    2      1      
iter:   6  23:12:29  -6.52  -4.86  -453.125657    2      1      
iter:   7  23:15:46  -6.76  -4.98  -453.125644    2      1      
iter:   8  23:19:00  -7.20  -5.18  -453.125658    2      1      
iter:   9  23:22:17  -7.20  -5.23  -453.125707    2      1      
iter:  10  23:25:33  -7.78  -5.30  -453.125615    2      1      

Converged after 10 iterations.

Dipole moment: (-61.816413, -26.286219, -0.995979) |e|*Ang

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

Kinetic:       +810.638517
Potential:     -767.288190
External:        +0.000000
XC:            -515.534794
Entropy (-ST):   -0.557376
Local:          +19.337540
--------------------------
Free energy:   -453.404303
Extrapolated:  -453.125615

Fermi level: -7.34681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46858    0.17148
  0   319     -7.45882    0.16756
  0   320     -7.33766    0.10603
  0   321     -7.19784    0.04088

  1   318     -7.47929    0.35110
  1   319     -7.46250    0.33812
  1   320     -7.33758    0.21198
  1   321     -6.86123    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34232
  1 Sn   -0.00000    0.00681   -2.22383
  2 Sn   -0.00000    0.01059    1.65276
  3 O    -2.39015   -0.00256   -0.77500
  4 O     2.39015   -0.00256   -0.77500
  5 O     0.00000   -0.00892   -0.17525
  6 O     0.00000   -0.00469    0.11835
  7 Sn   -0.00000    0.02833    0.97929
  8 Sn   -0.00000    0.02304    0.62164
  9 O    -0.90324    0.02995   -0.07965
 10 O     0.90324    0.02995   -0.07965
 11 O     0.00000   -0.01654   -0.44850
 12 O     0.00000   -0.00334   -0.00015
 13 Sn    0.00000   -0.00143   -0.00287
 14 Sn    0.00000   -0.00093   -0.01935
 15 O     0.00400   -0.00885   -0.00642
 16 O    -0.00400   -0.00885   -0.00642
 17 O     0.00000   -0.00446    0.04174
 18 O    -0.00000    0.01537   -0.01988
 19 Sn    0.00000   -0.01469    0.04365
 20 Sn    0.00000   -0.03660   -0.05723
 21 O    -0.04009   -0.01131    0.01192
 22 O     0.04009   -0.01131    0.01192
 23 O    -0.00000    0.02680   -0.03869
 24 O    -0.00000    0.00041    1.30636
 25 Sn    0.00000   -0.01738   -2.18477
 26 Sn    0.00000   -0.00325    1.60137
 27 O    -2.41245   -0.02038   -0.79264
 28 O     2.41245   -0.02038   -0.79264
 29 O    -0.00000    0.00726   -0.21206
 30 O    -0.00000    0.01196    0.18446
 31 Sn    0.00000   -0.04200    0.98972
 32 Sn    0.00000   -0.12365    0.39301
 33 O    -0.95763   -0.03514   -0.08873
 34 O     0.95763   -0.03514   -0.08873
 35 O     0.00000   -0.04268   -0.65341
 36 O    -0.00000    0.00761    0.03713
 37 Sn    0.00000   -0.00697   -0.01737
 38 Sn    0.00000   -0.03190   -0.00089
 39 O     0.01810    0.00241    0.01423
 40 O    -0.01810    0.00241    0.01423
 41 O     0.00000   -0.00792    0.03018
 42 O    -0.00000    0.01362   -0.04486
 43 Sn   -0.00000    0.01476    0.09484
 44 Sn    0.00000   -0.01966   -0.27946
 45 O     0.01201    0.05866    0.03142
 46 O    -0.01201    0.05866    0.03142
 47 O     0.00000   -0.00475   -0.05641
 48 O     0.00000   -0.00244    1.34663
 49 Sn   -0.00000    0.01054   -2.19340
 50 Sn    0.00000   -0.00721    1.63863
 51 O    -2.41224    0.02302   -0.79025
 52 O     2.41224    0.02302   -0.79025
 53 O    -0.00000    0.00077   -0.15886
 54 O     0.00000   -0.00712    0.13624
 55 Sn   -0.00000    0.01481    0.98255
 56 Sn   -0.00000    0.08679    0.39627
 57 O    -0.98782   -0.01410   -0.03185
 58 O     0.98782   -0.01410   -0.03185
 59 O    -0.00000    0.02169   -0.54868
 60 O     0.00000   -0.02631    0.04556
 61 Sn   -0.00000    0.02933   -0.02878
 62 Sn   -0.00000    0.02274   -0.00628
 63 O     0.00829    0.00756   -0.00055
 64 O    -0.00829    0.00756   -0.00055
 65 O     0.00000   -0.01314   -0.00470
 66 O     0.00000   -0.02494   -0.03691
 67 Sn    0.00000   -0.01314    0.06300
 68 Sn   -0.00000    0.07119    0.03093
 69 O    -0.02976   -0.06244    0.05512
 70 O     0.02976   -0.06244    0.05512
 71 O     0.00000   -0.01146   -0.03314
 72 O     0.00000   -0.02929    0.13398
 73 N    -0.00000    0.00888    0.02970
 74 N     0.00000   -0.02455   -0.00425

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   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    1.680023   24.434968    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.350653   27.851507    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.958336   28.884877    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:09  -3.30   +inf  -453.120934    4      1      
iter:   2  23:46:26  -3.60  -3.10  -453.242677    4      1      
iter:   3  23:49:43  -4.02  -2.79  -453.137478    5      1      
iter:   4  23:52:59  -4.49  -3.42  -453.131169    3      1      
iter:   5  23:56:15  -4.76  -3.69  -453.128217    3      1      
iter:   6  23:59:30  -4.92  -4.03  -453.126407    3      1      
iter:   7  00:02:46  -5.31  -4.02  -453.127065    3      1      
iter:   8  00:06:02  -5.58  -4.33  -453.127323    2      1      
iter:   9  00:09:17  -5.61  -4.46  -453.126861    3      1      
iter:  10  00:12:33  -6.21  -4.48  -453.127143    2      1      
iter:  11  00:15:50  -6.58  -4.61  -453.127232    2      1      
iter:  12  00:19:05  -6.44  -4.82  -453.127363    2      1      
iter:  13  00:22:22  -6.94  -4.92  -453.127336    2      1      
iter:  14  00:25:38  -7.12  -5.13  -453.127331    2      1      
iter:  15  00:28:55  -7.55  -5.16  -453.127221    2      1      

Converged after 15 iterations.

Dipole moment: (-61.816743, -26.290018, -0.995734) |e|*Ang

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

Kinetic:       +810.246198
Potential:     -766.962684
External:        +0.000000
XC:            -515.471330
Entropy (-ST):   -0.556972
Local:          +19.339081
--------------------------
Free energy:   -453.405707
Extrapolated:  -453.127221

Fermi level: -7.34649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46885    0.17171
  0   319     -7.45821    0.16744
  0   320     -7.33706    0.10588
  0   321     -7.19772    0.04095

  1   318     -7.47954    0.35153
  1   319     -7.46184    0.33785
  1   320     -7.33698    0.21167
  1   321     -6.86112    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34230
  1 Sn   -0.00000    0.00682   -2.22372
  2 Sn   -0.00000    0.01059    1.65314
  3 O    -2.39020   -0.00256   -0.77430
  4 O     2.39020   -0.00256   -0.77430
  5 O     0.00000   -0.00892   -0.17465
  6 O     0.00000   -0.00469    0.11867
  7 Sn   -0.00000    0.02827    0.97952
  8 Sn   -0.00000    0.02305    0.62151
  9 O    -0.90323    0.02995   -0.07929
 10 O     0.90323    0.02995   -0.07929
 11 O     0.00000   -0.01654   -0.44828
 12 O     0.00000   -0.00335    0.00041
 13 Sn    0.00000   -0.00084   -0.00421
 14 Sn    0.00000   -0.00089   -0.01963
 15 O     0.00416   -0.00893   -0.00627
 16 O    -0.00416   -0.00893   -0.00627
 17 O     0.00000   -0.00455    0.04138
 18 O    -0.00000    0.01533   -0.01993
 19 Sn    0.00000   -0.01667    0.04383
 20 Sn    0.00000   -0.03385    0.04581
 21 O    -0.04357   -0.00625    0.01455
 22 O     0.04357   -0.00625    0.01455
 23 O    -0.00000    0.02645   -0.03797
 24 O    -0.00000    0.00041    1.30634
 25 Sn    0.00000   -0.01739   -2.18466
 26 Sn    0.00000   -0.00325    1.60177
 27 O    -2.41250   -0.02038   -0.79194
 28 O     2.41250   -0.02038   -0.79194
 29 O    -0.00000    0.00726   -0.21146
 30 O    -0.00000    0.01195    0.18480
 31 Sn    0.00000   -0.04195    0.98997
 32 Sn    0.00000   -0.12365    0.39278
 33 O    -0.95762   -0.03513   -0.08837
 34 O     0.95762   -0.03513   -0.08837
 35 O     0.00000   -0.04269   -0.65324
 36 O    -0.00000    0.00763    0.03761
 37 Sn    0.00000   -0.00744   -0.01867
 38 Sn    0.00000   -0.03193   -0.00074
 39 O     0.01826    0.00248    0.01439
 40 O    -0.01826    0.00248    0.01439
 41 O     0.00000   -0.00801    0.03139
 42 O    -0.00000    0.01298   -0.04422
 43 Sn   -0.00000    0.01696    0.09397
 44 Sn    0.00000   -0.01517   -0.28288
 45 O     0.00867    0.05348    0.03370
 46 O    -0.00867    0.05348    0.03370
 47 O     0.00000   -0.00519   -0.05782
 48 O     0.00000   -0.00245    1.34660
 49 Sn   -0.00000    0.01054   -2.19329
 50 Sn    0.00000   -0.00720    1.63902
 51 O    -2.41229    0.02302   -0.78955
 52 O     2.41229    0.02302   -0.78955
 53 O    -0.00000    0.00077   -0.15826
 54 O     0.00000   -0.00711    0.13659
 55 Sn   -0.00000    0.01482    0.98276
 56 Sn   -0.00000    0.08678    0.39603
 57 O    -0.98781   -0.01411   -0.03151
 58 O     0.98781   -0.01411   -0.03151
 59 O    -0.00000    0.02170   -0.54852
 60 O     0.00000   -0.02633    0.04607
 61 Sn   -0.00000    0.02921   -0.02958
 62 Sn   -0.00000    0.02273   -0.00629
 63 O     0.00845    0.00756   -0.00041
 64 O    -0.00845    0.00756   -0.00041
 65 O     0.00000   -0.01295   -0.00331
 66 O     0.00000   -0.02418   -0.03629
 67 Sn    0.00000   -0.01322    0.06354
 68 Sn   -0.00000    0.06700    0.02879
 69 O    -0.03042   -0.06225    0.05490
 70 O     0.03042   -0.06225    0.05490
 71 O     0.00000   -0.01070   -0.03435
 72 O     0.00000   -0.03578    0.01041
 73 N    -0.00000    0.01039    0.02439
 74 N     0.00000   -0.01906   -0.03258

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   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    1.678661   24.438376    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.350693   27.852042    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.954997   28.883475    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:50  -4.28   +inf  -453.124199    4      1      
iter:   2  00:49:06  -4.76  -3.77  -453.139219    4      1      
iter:   3  00:52:22  -5.18  -3.48  -453.127161    3      1      
iter:   4  00:55:37  -5.81  -4.37  -453.127769    3      1      
iter:   5  00:58:53  -5.72  -4.48  -453.127015    3      1      
iter:   6  01:02:10  -6.05  -4.54  -453.127069    3      1      
iter:   7  01:05:25  -6.33  -4.59  -453.127162    3      1      
iter:   8  01:08:41  -6.44  -4.74  -453.127471    3      1      
iter:   9  01:11:58  -6.98  -5.04  -453.127428    2      1      
iter:  10  01:15:14  -7.68  -5.10  -453.127409    2      1      

Converged after 10 iterations.

Dipole moment: (-61.816842, -26.288991, -0.998609) |e|*Ang

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

Kinetic:       +810.212236
Potential:     -766.940261
External:        +0.000000
XC:            -515.462954
Entropy (-ST):   -0.556709
Local:          +19.341924
--------------------------
Free energy:   -453.405763
Extrapolated:  -453.127409

Fermi level: -7.34863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.47129    0.17182
  0   319     -7.46018    0.16736
  0   320     -7.33904    0.10579
  0   321     -7.19985    0.04094

  1   318     -7.48195    0.35172
  1   319     -7.46378    0.33768
  1   320     -7.33896    0.21148
  1   321     -6.86318    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34285
  1 Sn   -0.00000    0.00682   -2.22339
  2 Sn   -0.00000    0.01059    1.65377
  3 O    -2.39012   -0.00256   -0.77479
  4 O     2.39012   -0.00256   -0.77479
  5 O     0.00000   -0.00892   -0.17509
  6 O     0.00000   -0.00469    0.11862
  7 Sn   -0.00000    0.02831    0.97899
  8 Sn   -0.00000    0.02305    0.62099
  9 O    -0.90326    0.02993   -0.07939
 10 O     0.90326    0.02993   -0.07939
 11 O     0.00000   -0.01654   -0.44811
 12 O     0.00000   -0.00335    0.00033
 13 Sn    0.00000   -0.00120   -0.00426
 14 Sn    0.00000   -0.00086   -0.01977
 15 O     0.00421   -0.00888   -0.00612
 16 O    -0.00421   -0.00888   -0.00612
 17 O     0.00000   -0.00456    0.04233
 18 O    -0.00000    0.01527   -0.01915
 19 Sn    0.00000   -0.01363    0.04376
 20 Sn    0.00000   -0.03128    0.08870
 21 O    -0.04778    0.00030    0.01670
 22 O     0.04778    0.00030    0.01670
 23 O    -0.00000    0.02678   -0.04158
 24 O    -0.00000    0.00041    1.30690
 25 Sn    0.00000   -0.01738   -2.18433
 26 Sn    0.00000   -0.00325    1.60239
 27 O    -2.41242   -0.02038   -0.79243
 28 O     2.41242   -0.02038   -0.79243
 29 O    -0.00000    0.00726   -0.21191
 30 O    -0.00000    0.01196    0.18472
 31 Sn    0.00000   -0.04199    0.98943
 32 Sn    0.00000   -0.12366    0.39241
 33 O    -0.95765   -0.03512   -0.08848
 34 O     0.95765   -0.03512   -0.08848
 35 O     0.00000   -0.04268   -0.65302
 36 O    -0.00000    0.00762    0.03781
 37 Sn    0.00000   -0.00708   -0.01850
 38 Sn    0.00000   -0.03183   -0.00095
 39 O     0.01831    0.00240    0.01453
 40 O    -0.01831    0.00240    0.01453
 41 O     0.00000   -0.00812    0.03186
 42 O    -0.00000    0.01303   -0.04431
 43 Sn   -0.00000    0.01397    0.09442
 44 Sn    0.00000   -0.01604   -0.28367
 45 O     0.00248    0.04552    0.03804
 46 O    -0.00248    0.04552    0.03804
 47 O     0.00000   -0.00556   -0.05947
 48 O     0.00000   -0.00245    1.34715
 49 Sn   -0.00000    0.01053   -2.19296
 50 Sn    0.00000   -0.00721    1.63964
 51 O    -2.41220    0.02302   -0.79004
 52 O     2.41220    0.02302   -0.79004
 53 O    -0.00000    0.00076   -0.15871
 54 O     0.00000   -0.00712    0.13651
 55 Sn   -0.00000    0.01481    0.98224
 56 Sn   -0.00000    0.08679    0.39565
 57 O    -0.98785   -0.01410   -0.03159
 58 O     0.98785   -0.01410   -0.03159
 59 O    -0.00000    0.02169   -0.54829
 60 O     0.00000   -0.02632    0.04632
 61 Sn   -0.00000    0.02919   -0.02997
 62 Sn   -0.00000    0.02261   -0.00672
 63 O     0.00856    0.00760   -0.00031
 64 O    -0.00856    0.00760   -0.00031
 65 O     0.00000   -0.01276   -0.00276
 66 O     0.00000   -0.02411   -0.03639
 67 Sn    0.00000   -0.01341    0.06258
 68 Sn   -0.00000    0.06733    0.02762
 69 O    -0.03042   -0.06230    0.05434
 70 O     0.03042   -0.06230    0.05434
 71 O     0.00000   -0.01063   -0.03618
 72 O     0.00000   -0.04037   -0.03479
 73 N    -0.00000    0.05107   -0.04798
 74 N     0.00000   -0.01755    0.05632

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   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    1.675207   24.444053    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.351400   27.852539    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.948860   28.881382    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:31:35  -3.75   +inf  -453.119422    4      1      
iter:   2  01:34:51  -3.94  -3.25  -453.197736    4      1      
iter:   3  01:38:07  -4.33  -2.92  -453.131813    4      1      
iter:   4  01:41:24  -4.88  -3.66  -453.129044    3      1      
iter:   5  01:44:40  -5.16  -3.92  -453.127475    3      1      
iter:   6  01:47:55  -5.33  -4.27  -453.126543    3      1      
iter:   7  01:51:10  -5.79  -4.28  -453.126944    3      1      
iter:   8  01:54:25  -6.00  -4.55  -453.126947    2      1      
iter:   9  01:57:42  -5.99  -4.69  -453.126912    2      1      
iter:  10  02:00:58  -6.75  -4.76  -453.127118    2      1      
iter:  11  02:04:15  -6.99  -4.84  -453.126983    2      1      
iter:  12  02:07:30  -7.03  -4.99  -453.127083    2      1      
iter:  13  02:10:47  -7.51  -5.13  -453.127017    2      1      

Converged after 13 iterations.

Dipole moment: (-61.817060, -26.291698, -0.995676) |e|*Ang

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

Kinetic:       +809.903143
Potential:     -766.679963
External:        +0.000000
XC:            -515.414031
Entropy (-ST):   -0.556418
Local:          +19.342044
--------------------------
Free energy:   -453.405226
Extrapolated:  -453.127017

Fermi level: -7.34647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46959    0.17201
  0   319     -7.45782    0.16729
  0   320     -7.33660    0.10563
  0   321     -7.19776    0.04097

  1   318     -7.48020    0.35202
  1   319     -7.46140    0.33750
  1   320     -7.33651    0.21117
  1   321     -6.86109    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34249
  1 Sn   -0.00000    0.00681   -2.22400
  2 Sn   -0.00000    0.01059    1.65256
  3 O    -2.39003   -0.00256   -0.77471
  4 O     2.39003   -0.00256   -0.77471
  5 O     0.00000   -0.00893   -0.17494
  6 O     0.00000   -0.00469    0.11870
  7 Sn   -0.00000    0.02830    0.97891
  8 Sn   -0.00000    0.02305    0.62109
  9 O    -0.90333    0.02997   -0.07941
 10 O     0.90333    0.02997   -0.07941
 11 O     0.00000   -0.01654   -0.44801
 12 O     0.00000   -0.00337    0.00086
 13 Sn    0.00000   -0.00078   -0.00552
 14 Sn    0.00000   -0.00085   -0.02070
 15 O     0.00437   -0.00885   -0.00614
 16 O    -0.00437   -0.00885   -0.00614
 17 O     0.00000   -0.00478    0.04212
 18 O    -0.00000    0.01524   -0.01995
 19 Sn    0.00000   -0.01532    0.04585
 20 Sn    0.00000   -0.02696    0.16180
 21 O    -0.04924    0.00249    0.01718
 22 O     0.04924    0.00249    0.01718
 23 O    -0.00000    0.02687   -0.03956
 24 O    -0.00000    0.00041    1.30653
 25 Sn    0.00000   -0.01738   -2.18494
 26 Sn    0.00000   -0.00325    1.60117
 27 O    -2.41233   -0.02038   -0.79235
 28 O     2.41233   -0.02038   -0.79235
 29 O    -0.00000    0.00726   -0.21174
 30 O    -0.00000    0.01196    0.18480
 31 Sn    0.00000   -0.04198    0.98935
 32 Sn    0.00000   -0.12363    0.39237
 33 O    -0.95771   -0.03516   -0.08849
 34 O     0.95771   -0.03516   -0.08849
 35 O     0.00000   -0.04272   -0.65295
 36 O    -0.00000    0.00762    0.03803
 37 Sn    0.00000   -0.00735   -0.01995
 38 Sn    0.00000   -0.03170   -0.00133
 39 O     0.01847    0.00231    0.01443
 40 O    -0.01847    0.00231    0.01443
 41 O     0.00000   -0.00821    0.03246
 42 O    -0.00000    0.01247   -0.04435
 43 Sn   -0.00000    0.01556    0.09573
 44 Sn    0.00000   -0.01342   -0.28271
 45 O    -0.00150    0.04110    0.04119
 46 O     0.00150    0.04110    0.04119
 47 O     0.00000   -0.00615   -0.05867
 48 O     0.00000   -0.00246    1.34680
 49 Sn   -0.00000    0.01053   -2.19356
 50 Sn    0.00000   -0.00721    1.63842
 51 O    -2.41212    0.02302   -0.78996
 52 O     2.41212    0.02302   -0.78996
 53 O    -0.00000    0.00077   -0.15854
 54 O     0.00000   -0.00712    0.13658
 55 Sn   -0.00000    0.01481    0.98226
 56 Sn   -0.00000    0.08676    0.39557
 57 O    -0.98790   -0.01410   -0.03161
 58 O     0.98790   -0.01410   -0.03161
 59 O    -0.00000    0.02173   -0.54821
 60 O     0.00000   -0.02630    0.04655
 61 Sn   -0.00000    0.02902   -0.03058
 62 Sn   -0.00000    0.02248   -0.00745
 63 O     0.00871    0.00768   -0.00035
 64 O    -0.00871    0.00768   -0.00035
 65 O     0.00000   -0.01246   -0.00209
 66 O     0.00000   -0.02347   -0.03636
 67 Sn    0.00000   -0.01334    0.06458
 68 Sn   -0.00000    0.06467    0.02940
 69 O    -0.03096   -0.06218    0.05467
 70 O     0.03096   -0.06218    0.05467
 71 O     0.00000   -0.01020   -0.03573
 72 O     0.00000   -0.04492   -0.11497
 73 N    -0.00000    0.05819   -0.03838
 74 N    -0.00000    0.04248    0.07135

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   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    1.673001   24.446856    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.351007   27.854666    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.942072   28.881104    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:28  -3.87   +inf  -453.122104    3      1      
iter:   2  02:33:44  -4.42  -3.66  -453.144463    4      1      
iter:   3  02:36:59  -4.81  -3.33  -453.126925    4      1      
iter:   4  02:40:15  -5.15  -4.29  -453.126112    3      1      
iter:   5  02:43:30  -5.47  -4.33  -453.126521    2      1      
iter:   6  02:46:46  -5.84  -4.56  -453.126481    2      1      
iter:   7  02:50:01  -6.13  -4.60  -453.126533    2      1      
iter:   8  02:53:18  -6.20  -4.86  -453.126633    2      1      
iter:   9  02:56:34  -6.69  -5.00  -453.126561    2      1      
iter:  10  02:59:49  -7.04  -5.05  -453.126689    2      1      
iter:  11  03:03:06  -7.64  -5.15  -453.126552    2      1      

Converged after 11 iterations.

Dipole moment: (-61.817199, -26.292249, -0.995776) |e|*Ang

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

Kinetic:       +809.744138
Potential:     -766.548247
External:        +0.000000
XC:            -515.386400
Entropy (-ST):   -0.556332
Local:          +19.342123
--------------------------
Free energy:   -453.404718
Extrapolated:  -453.126552

Fermi level: -7.34659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46989    0.17208
  0   319     -7.45786    0.16725
  0   320     -7.33666    0.10560
  0   321     -7.19802    0.04102

  1   318     -7.48046    0.35212
  1   319     -7.46142    0.33742
  1   320     -7.33657    0.21110
  1   321     -6.86135    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34228
  1 Sn   -0.00000    0.00682   -2.22445
  2 Sn   -0.00000    0.01059    1.65222
  3 O    -2.38995   -0.00256   -0.77461
  4 O     2.38995   -0.00256   -0.77461
  5 O     0.00000   -0.00892   -0.17455
  6 O     0.00000   -0.00469    0.11905
  7 Sn   -0.00000    0.02830    0.97864
  8 Sn   -0.00000    0.02306    0.62075
  9 O    -0.90325    0.02994   -0.07934
 10 O     0.90325    0.02994   -0.07934
 11 O     0.00000   -0.01655   -0.44793
 12 O     0.00000   -0.00338    0.00059
 13 Sn    0.00000   -0.00081   -0.00538
 14 Sn    0.00000   -0.00079   -0.02038
 15 O     0.00447   -0.00891   -0.00613
 16 O    -0.00447   -0.00891   -0.00613
 17 O     0.00000   -0.00482    0.04236
 18 O    -0.00000    0.01515   -0.01969
 19 Sn    0.00000   -0.01437    0.04686
 20 Sn    0.00000   -0.02426    0.19676
 21 O    -0.05054    0.00496    0.01786
 22 O     0.05054    0.00496    0.01786
 23 O    -0.00000    0.02716   -0.03997
 24 O    -0.00000    0.00041    1.30633
 25 Sn    0.00000   -0.01738   -2.18538
 26 Sn    0.00000   -0.00325    1.60085
 27 O    -2.41225   -0.02038   -0.79225
 28 O     2.41225   -0.02038   -0.79225
 29 O    -0.00000    0.00726   -0.21137
 30 O    -0.00000    0.01196    0.18515
 31 Sn    0.00000   -0.04197    0.98909
 32 Sn    0.00000   -0.12365    0.39212
 33 O    -0.95763   -0.03514   -0.08843
 34 O     0.95763   -0.03514   -0.08843
 35 O     0.00000   -0.04269   -0.65289
 36 O    -0.00000    0.00763    0.03799
 37 Sn    0.00000   -0.00728   -0.01952
 38 Sn    0.00000   -0.03176   -0.00095
 39 O     0.01858    0.00232    0.01444
 40 O    -0.01858    0.00232    0.01444
 41 O     0.00000   -0.00826    0.03249
 42 O    -0.00000    0.01256   -0.04453
 43 Sn   -0.00000    0.01478    0.09680
 44 Sn    0.00000   -0.01288   -0.28241
 45 O    -0.00457    0.03739    0.04400
 46 O     0.00457    0.03739    0.04400
 47 O     0.00000   -0.00650   -0.05860
 48 O     0.00000   -0.00246    1.34659
 49 Sn   -0.00000    0.01053   -2.19401
 50 Sn    0.00000   -0.00721    1.63809
 51 O    -2.41204    0.02302   -0.78986
 52 O     2.41204    0.02302   -0.78986
 53 O    -0.00000    0.00077   -0.15816
 54 O     0.00000   -0.00712    0.13694
 55 Sn   -0.00000    0.01481    0.98195
 56 Sn   -0.00000    0.08677    0.39531
 57 O    -0.98783   -0.01410   -0.03154
 58 O     0.98783   -0.01410   -0.03154
 59 O    -0.00000    0.02171   -0.54814
 60 O     0.00000   -0.02630    0.04657
 61 Sn   -0.00000    0.02897   -0.03070
 62 Sn   -0.00000    0.02248   -0.00737
 63 O     0.00882    0.00773   -0.00042
 64 O    -0.00882    0.00773   -0.00042
 65 O     0.00000   -0.01233   -0.00199
 66 O     0.00000   -0.02338   -0.03668
 67 Sn    0.00000   -0.01365    0.06556
 68 Sn   -0.00000    0.06398    0.02988
 69 O    -0.03104   -0.06224    0.05488
 70 O     0.03104   -0.06224    0.05488
 71 O     0.00000   -0.01008   -0.03577
 72 O     0.00000   -0.04269   -0.15922
 73 N    -0.00000    0.06334   -0.00126
 74 N    -0.00000    0.03042    0.05430

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   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    1.671465   24.448320    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.350403   27.857357    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.934641   28.881172    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:26:10  -3.83   +inf  -453.126817    3      1      
iter:   2  03:29:25  -4.56  -4.20  -453.125739    3      1      
iter:   3  03:32:40  -5.01  -4.19  -453.127122    3      1      
iter:   4  03:35:56  -5.33  -4.29  -453.126774    2      1      
iter:   5  03:39:11  -5.37  -4.43  -453.126455    3      1      
iter:   6  03:42:26  -5.80  -4.59  -453.126467    2      1      
iter:   7  03:45:43  -6.03  -4.72  -453.126536    3      1      
iter:   8  03:48:58  -6.32  -4.99  -453.126687    2      1      
iter:   9  03:52:15  -6.80  -4.99  -453.126296    2      1      
iter:  10  03:55:33  -6.99  -4.87  -453.126511    2      1      
iter:  11  03:58:49  -7.66  -5.23  -453.126545    2      1      

Converged after 11 iterations.

Dipole moment: (-61.817267, -26.292915, -0.996066) |e|*Ang

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

Kinetic:       +809.653878
Potential:     -766.474221
External:        +0.000000
XC:            -515.370688
Entropy (-ST):   -0.556137
Local:          +19.342554
--------------------------
Free energy:   -453.404613
Extrapolated:  -453.126545

Fermi level: -7.34655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46990    0.17210
  0   319     -7.45767    0.16719
  0   320     -7.33650    0.10553
  0   321     -7.19822    0.04110

  1   318     -7.48047    0.35216
  1   319     -7.46122    0.33730
  1   320     -7.33640    0.21096
  1   321     -6.86154    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34269
  1 Sn   -0.00000    0.00681   -2.22429
  2 Sn   -0.00000    0.01059    1.65247
  3 O    -2.38996   -0.00256   -0.77445
  4 O     2.38996   -0.00256   -0.77445
  5 O     0.00000   -0.00892   -0.17457
  6 O     0.00000   -0.00469    0.11904
  7 Sn   -0.00000    0.02830    0.97875
  8 Sn   -0.00000    0.02306    0.62075
  9 O    -0.90328    0.02994   -0.07924
 10 O     0.90328    0.02994   -0.07924
 11 O     0.00000   -0.01655   -0.44785
 12 O     0.00000   -0.00338    0.00071
 13 Sn    0.00000   -0.00081   -0.00536
 14 Sn    0.00000   -0.00077   -0.02031
 15 O     0.00449   -0.00888   -0.00593
 16 O    -0.00449   -0.00888   -0.00593
 17 O     0.00000   -0.00484    0.04292
 18 O    -0.00000    0.01517   -0.01924
 19 Sn    0.00000   -0.01430    0.04724
 20 Sn    0.00000   -0.02348    0.21136
 21 O    -0.05100    0.00599    0.01816
 22 O     0.05100    0.00599    0.01816
 23 O    -0.00000    0.02723   -0.03975
 24 O    -0.00000    0.00041    1.30674
 25 Sn    0.00000   -0.01738   -2.18522
 26 Sn    0.00000   -0.00325    1.60110
 27 O    -2.41226   -0.02038   -0.79210
 28 O     2.41226   -0.02038   -0.79210
 29 O    -0.00000    0.00726   -0.21140
 30 O    -0.00000    0.01196    0.18514
 31 Sn    0.00000   -0.04197    0.98919
 32 Sn    0.00000   -0.12365    0.39210
 33 O    -0.95767   -0.03514   -0.08833
 34 O     0.95767   -0.03514   -0.08833
 35 O     0.00000   -0.04269   -0.65282
 36 O    -0.00000    0.00762    0.03812
 37 Sn    0.00000   -0.00724   -0.01947
 38 Sn    0.00000   -0.03178   -0.00078
 39 O     0.01861    0.00227    0.01464
 40 O    -0.01861    0.00227    0.01464
 41 O     0.00000   -0.00839    0.03285
 42 O    -0.00000    0.01236   -0.04429
 43 Sn   -0.00000    0.01483    0.09687
 44 Sn    0.00000   -0.01214   -0.28285
 45 O    -0.00603    0.03556    0.04544
 46 O     0.00603    0.03556    0.04544
 47 O     0.00000   -0.00677   -0.05849
 48 O     0.00000   -0.00244    1.34700
 49 Sn   -0.00000    0.01054   -2.19385
 50 Sn    0.00000   -0.00721    1.63835
 51 O    -2.41204    0.02302   -0.78971
 52 O     2.41204    0.02302   -0.78971
 53 O    -0.00000    0.00077   -0.15819
 54 O     0.00000   -0.00712    0.13692
 55 Sn   -0.00000    0.01480    0.98205
 56 Sn   -0.00000    0.08677    0.39530
 57 O    -0.98786   -0.01410   -0.03144
 58 O     0.98786   -0.01410   -0.03144
 59 O    -0.00000    0.02172   -0.54808
 60 O     0.00000   -0.02628    0.04671
 61 Sn   -0.00000    0.02893   -0.03073
 62 Sn   -0.00000    0.02248   -0.00735
 63 O     0.00885    0.00775   -0.00030
 64 O    -0.00885    0.00775   -0.00030
 65 O     0.00000   -0.01217   -0.00166
 66 O     0.00000   -0.02317   -0.03650
 67 Sn    0.00000   -0.01377    0.06592
 68 Sn   -0.00000    0.06349    0.02997
 69 O    -0.03121   -0.06231    0.05502
 70 O     0.03121   -0.06231    0.05502
 71 O     0.00000   -0.00991   -0.03569
 72 O     0.00000   -0.03741   -0.17617
 73 N    -0.00000    0.05284    0.03798
 74 N    -0.00000    0.03249    0.03536

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   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    1.670897   24.448346    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.349185   27.861081    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.926707   28.882171    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:48  -3.76   +inf  -453.127013    3      1      
iter:   2  04:28:04  -4.52  -4.28  -453.125784    3      1      
iter:   3  04:31:21  -4.99  -4.24  -453.126990    3      1      
iter:   4  04:34:37  -5.25  -4.47  -453.125873    3      1      
iter:   5  04:37:50  -5.23  -4.31  -453.126694    2      1      
iter:   6  04:41:06  -5.97  -4.83  -453.126673    2      1      
iter:   7  04:44:22  -6.20  -4.86  -453.126606    2      1      
iter:   8  04:47:37  -6.22  -5.02  -453.126566    3      1      
iter:   9  04:50:54  -6.76  -5.18  -453.126573    2      1      
iter:  10  04:54:10  -7.21  -5.24  -453.126597    2      1      
iter:  11  04:57:26  -7.71  -5.34  -453.126498    2      1      

Converged after 11 iterations.

Dipole moment: (-61.817277, -26.293442, -0.996174) |e|*Ang

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

Kinetic:       +809.649936
Potential:     -766.471179
External:        +0.000000
XC:            -515.370029
Entropy (-ST):   -0.556351
Local:          +19.342948
--------------------------
Free energy:   -453.404674
Extrapolated:  -453.126498

Fermi level: -7.34699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.47031    0.17208
  0   319     -7.45827    0.16726
  0   320     -7.33708    0.10561
  0   321     -7.19828    0.04097

  1   318     -7.48090    0.35215
  1   319     -7.46182    0.33742
  1   320     -7.33699    0.21111
  1   321     -6.86160    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34205
  1 Sn   -0.00000    0.00682   -2.22409
  2 Sn   -0.00000    0.01059    1.65241
  3 O    -2.39014   -0.00256   -0.77468
  4 O     2.39014   -0.00256   -0.77468
  5 O     0.00000   -0.00893   -0.17463
  6 O     0.00000   -0.00469    0.11893
  7 Sn   -0.00000    0.02829    0.97865
  8 Sn   -0.00000    0.02306    0.62067
  9 O    -0.90327    0.02994   -0.07933
 10 O     0.90327    0.02994   -0.07933
 11 O     0.00000   -0.01656   -0.44788
 12 O     0.00000   -0.00339    0.00074
 13 Sn    0.00000   -0.00079   -0.00555
 14 Sn    0.00000   -0.00075   -0.02037
 15 O     0.00447   -0.00889   -0.00597
 16 O    -0.00447   -0.00889   -0.00597
 17 O     0.00000   -0.00487    0.04301
 18 O    -0.00000    0.01516   -0.01903
 19 Sn    0.00000   -0.01470    0.04683
 20 Sn    0.00000   -0.02424    0.20677
 21 O    -0.05045    0.00529    0.01753
 22 O     0.05045    0.00529    0.01753
 23 O    -0.00000    0.02712   -0.04006
 24 O    -0.00000    0.00041    1.30610
 25 Sn    0.00000   -0.01739   -2.18502
 26 Sn    0.00000   -0.00325    1.60104
 27 O    -2.41244   -0.02038   -0.79232
 28 O     2.41244   -0.02038   -0.79232
 29 O    -0.00000    0.00726   -0.21145
 30 O    -0.00000    0.01196    0.18503
 31 Sn    0.00000   -0.04196    0.98911
 32 Sn    0.00000   -0.12366    0.39203
 33 O    -0.95765   -0.03514   -0.08842
 34 O     0.95765   -0.03514   -0.08842
 35 O     0.00000   -0.04270   -0.65286
 36 O    -0.00000    0.00762    0.03813
 37 Sn    0.00000   -0.00723   -0.01965
 38 Sn    0.00000   -0.03183   -0.00079
 39 O     0.01860    0.00228    0.01461
 40 O    -0.01860    0.00228    0.01461
 41 O     0.00000   -0.00839    0.03295
 42 O    -0.00000    0.01230   -0.04402
 43 Sn   -0.00000    0.01534    0.09598
 44 Sn    0.00000   -0.01143   -0.28408
 45 O    -0.00544    0.03610    0.04479
 46 O     0.00544    0.03610    0.04479
 47 O     0.00000   -0.00674   -0.05882
 48 O     0.00000   -0.00245    1.34636
 49 Sn   -0.00000    0.01054   -2.19365
 50 Sn    0.00000   -0.00721    1.63829
 51 O    -2.41223    0.02302   -0.78993
 52 O     2.41223    0.02302   -0.78993
 53 O    -0.00000    0.00077   -0.15825
 54 O     0.00000   -0.00712    0.13682
 55 Sn   -0.00000    0.01481    0.98194
 56 Sn   -0.00000    0.08678    0.39522
 57 O    -0.98785   -0.01410   -0.03154
 58 O     0.98785   -0.01410   -0.03154
 59 O    -0.00000    0.02172   -0.54812
 60 O     0.00000   -0.02628    0.04673
 61 Sn   -0.00000    0.02890   -0.03091
 62 Sn   -0.00000    0.02250   -0.00738
 63 O     0.00882    0.00775   -0.00035
 64 O    -0.00882    0.00775   -0.00035
 65 O     0.00000   -0.01215   -0.00156
 66 O     0.00000   -0.02311   -0.03631
 67 Sn    0.00000   -0.01382    0.06566
 68 Sn   -0.00000    0.06326    0.02947
 69 O    -0.03125   -0.06227    0.05495
 70 O     0.03125   -0.06227    0.05495
 71 O     0.00000   -0.00985   -0.03593
 72 O     0.00000   -0.03511   -0.17402
 73 N    -0.00000    0.04152    0.04559
 74 N    -0.00000    0.08693    0.03654

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   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    1.671134   24.446546    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.346883   27.865295    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.920574   28.884565    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:23:39  -3.84   +inf  -453.145989    4      1      
iter:   2  05:26:55  -4.18  -3.31  -453.130592    5      1      
iter:   3  05:30:11  -4.38  -2.93  -453.128433    4      1      
iter:   4  05:33:26  -5.24  -3.86  -453.126886    3      1      
iter:   5  05:36:42  -5.37  -4.17  -453.126168    3      1      
iter:   6  05:39:58  -5.60  -4.28  -453.126443    2      1      
iter:   7  05:43:14  -6.01  -4.41  -453.126654    3      1      
iter:   8  05:46:29  -6.44  -4.82  -453.126749    2      1      
iter:   9  05:49:46  -6.62  -4.86  -453.126535    3      1      
iter:  10  05:53:02  -7.12  -4.97  -453.126584    2      1      
iter:  11  05:56:18  -7.12  -5.09  -453.126620    2      1      
iter:  12  05:59:34  -7.69  -5.25  -453.126605    2      1      

Converged after 12 iterations.

Dipole moment: (-61.817207, -26.293487, -0.996431) |e|*Ang

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

Kinetic:       +809.769932
Potential:     -766.569967
External:        +0.000000
XC:            -515.391288
Entropy (-ST):   -0.556238
Local:          +19.342838
--------------------------
Free energy:   -453.404724
Extrapolated:  -453.126605

Fermi level: -7.34682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.47006    0.17205
  0   319     -7.45798    0.16721
  0   320     -7.33685    0.10558
  0   321     -7.19836    0.04105

  1   318     -7.48066    0.35210
  1   319     -7.46155    0.33734
  1   320     -7.33676    0.21106
  1   321     -6.86169    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34252
  1 Sn   -0.00000    0.00682   -2.22391
  2 Sn   -0.00000    0.01059    1.65310
  3 O    -2.39008   -0.00256   -0.77447
  4 O     2.39008   -0.00256   -0.77447
  5 O     0.00000   -0.00892   -0.17462
  6 O     0.00000   -0.00469    0.11891
  7 Sn   -0.00000    0.02828    0.97885
  8 Sn   -0.00000    0.02306    0.62074
  9 O    -0.90326    0.02994   -0.07921
 10 O     0.90326    0.02994   -0.07921
 11 O     0.00000   -0.01655   -0.44786
 12 O     0.00000   -0.00338    0.00069
 13 Sn    0.00000   -0.00087   -0.00508
 14 Sn    0.00000   -0.00075   -0.02013
 15 O     0.00442   -0.00890   -0.00585
 16 O    -0.00442   -0.00890   -0.00585
 17 O     0.00000   -0.00486    0.04300
 18 O    -0.00000    0.01520   -0.01888
 19 Sn    0.00000   -0.01492    0.04621
 20 Sn    0.00000   -0.02582    0.18049
 21 O    -0.04932    0.00362    0.01706
 22 O     0.04932    0.00362    0.01706
 23 O    -0.00000    0.02700   -0.03987
 24 O    -0.00000    0.00041    1.30656
 25 Sn    0.00000   -0.01739   -2.18484
 26 Sn    0.00000   -0.00325    1.60173
 27 O    -2.41237   -0.02038   -0.79212
 28 O     2.41237   -0.02038   -0.79212
 29 O    -0.00000    0.00726   -0.21144
 30 O    -0.00000    0.01196    0.18502
 31 Sn    0.00000   -0.04195    0.98930
 32 Sn    0.00000   -0.12366    0.39211
 33 O    -0.95764   -0.03513   -0.08830
 34 O     0.95764   -0.03513   -0.08830
 35 O     0.00000   -0.04269   -0.65284
 36 O    -0.00000    0.00762    0.03811
 37 Sn    0.00000   -0.00716   -0.01922
 38 Sn    0.00000   -0.03187   -0.00061
 39 O     0.01855    0.00230    0.01475
 40 O    -0.01855    0.00230    0.01475
 41 O     0.00000   -0.00837    0.03284
 42 O    -0.00000    0.01236   -0.04389
 43 Sn   -0.00000    0.01562    0.09509
 44 Sn    0.00000   -0.01171   -0.28462
 45 O    -0.00382    0.03806    0.04383
 46 O     0.00382    0.03806    0.04383
 47 O     0.00000   -0.00657   -0.05906
 48 O     0.00000   -0.00242    1.34682
 49 Sn   -0.00000    0.01054   -2.19348
 50 Sn    0.00000   -0.00720    1.63898
 51 O    -2.41216    0.02302   -0.78972
 52 O     2.41216    0.02302   -0.78972
 53 O    -0.00000    0.00077   -0.15824
 54 O     0.00000   -0.00711    0.13681
 55 Sn   -0.00000    0.01481    0.98211
 56 Sn   -0.00000    0.08678    0.39531
 57 O    -0.98784   -0.01410   -0.03142
 58 O     0.98784   -0.01410   -0.03142
 59 O    -0.00000    0.02171   -0.54811
 60 O     0.00000   -0.02628    0.04669
 61 Sn   -0.00000    0.02892   -0.03053
 62 Sn   -0.00000    0.02255   -0.00715
 63 O     0.00876    0.00774   -0.00021
 64 O    -0.00876    0.00774   -0.00021
 65 O     0.00000   -0.01220   -0.00171
 66 O     0.00000   -0.02324   -0.03619
 67 Sn    0.00000   -0.01383    0.06507
 68 Sn   -0.00000    0.06391    0.02936
 69 O    -0.03121   -0.06230    0.05504
 70 O     0.03121   -0.06230    0.05504
 71 O     0.00000   -0.00991   -0.03597
 72 O     0.00000   -0.03492   -0.14126
 73 N    -0.00000    0.04186   -0.00380
 74 N    -0.00000    0.07605    0.09610

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   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    1.671628   24.444200    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.344315   27.869662    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.914815   28.887938    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:19:14  -3.83   +inf  -453.134479    4      1      
iter:   2  06:22:30  -4.48  -3.61  -453.119466    4      1      
iter:   3  06:25:46  -4.88  -3.25  -453.127143    4      1      
iter:   4  06:29:01  -5.51  -4.30  -453.126482    3      1      
iter:   5  06:32:17  -5.32  -4.28  -453.126686    3      1      
iter:   6  06:35:33  -5.96  -4.33  -453.127067    3      1      
iter:   7  06:38:49  -6.39  -4.73  -453.127032    2      1      
iter:   8  06:42:06  -6.49  -4.87  -453.127011    3      1      
iter:   9  06:45:22  -6.57  -4.98  -453.126807    3      1      
iter:  10  06:48:39  -7.03  -4.89  -453.126905    2      1      
iter:  11  06:51:55  -7.46  -5.16  -453.126962    2      1      

Converged after 11 iterations.

Dipole moment: (-61.817110, -26.293758, -0.996032) |e|*Ang

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

Kinetic:       +809.818450
Potential:     -766.609501
External:        +0.000000
XC:            -515.399428
Entropy (-ST):   -0.556396
Local:          +19.341716
--------------------------
Free energy:   -453.405160
Extrapolated:  -453.126962

Fermi level: -7.34664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46965    0.17196
  0   319     -7.45791    0.16725
  0   320     -7.33679    0.10564
  0   321     -7.19808    0.04102

  1   318     -7.48029    0.35196
  1   319     -7.46149    0.33744
  1   320     -7.33670    0.21119
  1   321     -6.86141    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34230
  1 Sn   -0.00000    0.00682   -2.22356
  2 Sn   -0.00000    0.01060    1.65294
  3 O    -2.39016   -0.00256   -0.77443
  4 O     2.39016   -0.00256   -0.77443
  5 O     0.00000   -0.00892   -0.17460
  6 O     0.00000   -0.00469    0.11879
  7 Sn   -0.00000    0.02828    0.97905
  8 Sn   -0.00000    0.02306    0.62093
  9 O    -0.90329    0.02994   -0.07926
 10 O     0.90329    0.02994   -0.07926
 11 O     0.00000   -0.01655   -0.44797
 12 O     0.00000   -0.00338    0.00065
 13 Sn    0.00000   -0.00089   -0.00484
 14 Sn    0.00000   -0.00076   -0.01995
 15 O     0.00434   -0.00890   -0.00585
 16 O    -0.00434   -0.00890   -0.00585
 17 O     0.00000   -0.00483    0.04296
 18 O    -0.00000    0.01523   -0.01888
 19 Sn    0.00000   -0.01524    0.04605
 20 Sn    0.00000   -0.02734    0.14894
 21 O    -0.04757    0.00117    0.01590
 22 O     0.04757    0.00117    0.01590
 23 O    -0.00000    0.02699   -0.03858
 24 O    -0.00000    0.00041    1.30634
 25 Sn    0.00000   -0.01739   -2.18449
 26 Sn    0.00000   -0.00325    1.60158
 27 O    -2.41246   -0.02038   -0.79208
 28 O     2.41246   -0.02038   -0.79208
 29 O    -0.00000    0.00726   -0.21141
 30 O    -0.00000    0.01196    0.18490
 31 Sn    0.00000   -0.04195    0.98951
 32 Sn    0.00000   -0.12366    0.39229
 33 O    -0.95767   -0.03513   -0.08834
 34 O     0.95767   -0.03513   -0.08834
 35 O     0.00000   -0.04269   -0.65296
 36 O    -0.00000    0.00763    0.03804
 37 Sn    0.00000   -0.00716   -0.01902
 38 Sn    0.00000   -0.03192   -0.00053
 39 O     0.01847    0.00231    0.01475
 40 O    -0.01847    0.00231    0.01475
 41 O     0.00000   -0.00834    0.03264
 42 O    -0.00000    0.01244   -0.04394
 43 Sn   -0.00000    0.01592    0.09500
 44 Sn    0.00000   -0.01209   -0.28377
 45 O    -0.00146    0.04094    0.04205
 46 O     0.00146    0.04094    0.04205
 47 O     0.00000   -0.00639   -0.05791
 48 O     0.00000   -0.00242    1.34660
 49 Sn   -0.00000    0.01054   -2.19312
 50 Sn    0.00000   -0.00720    1.63883
 51 O    -2.41225    0.02302   -0.78969
 52 O     2.41225    0.02302   -0.78969
 53 O    -0.00000    0.00076   -0.15821
 54 O     0.00000   -0.00711    0.13669
 55 Sn   -0.00000    0.01481    0.98230
 56 Sn   -0.00000    0.08678    0.39549
 57 O    -0.98787   -0.01410   -0.03147
 58 O     0.98787   -0.01410   -0.03147
 59 O    -0.00000    0.02171   -0.54822
 60 O     0.00000   -0.02629    0.04660
 61 Sn   -0.00000    0.02895   -0.03037
 62 Sn   -0.00000    0.02260   -0.00697
 63 O     0.00866    0.00772   -0.00022
 64 O    -0.00866    0.00772   -0.00022
 65 O     0.00000   -0.01228   -0.00195
 66 O     0.00000   -0.02338   -0.03626
 67 Sn    0.00000   -0.01379    0.06521
 68 Sn   -0.00000    0.06451    0.03012
 69 O    -0.03108   -0.06233    0.05508
 70 O     0.03108   -0.06233    0.05508
 71 O     0.00000   -0.01010   -0.03486
 72 O     0.00000   -0.03389   -0.10395
 73 N    -0.00000    0.03286    0.03140
 74 N    -0.00000    0.02979    0.09853

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   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    1.672066   24.441807    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.341733   27.873947    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.909171   28.891268    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:14:51  -3.84   +inf  -453.136135    4      1      
iter:   2  07:18:08  -4.45  -3.57  -453.120259    4      1      
iter:   3  07:21:24  -4.83  -3.21  -453.127921    4      1      
iter:   4  07:24:40  -5.52  -4.24  -453.127239    3      1      
iter:   5  07:27:56  -5.33  -4.33  -453.127272    3      1      
iter:   6  07:31:12  -5.80  -4.32  -453.127683    2      1      
iter:   7  07:34:26  -6.28  -4.70  -453.127652    2      1      
iter:   8  07:37:42  -6.55  -4.84  -453.127655    3      1      
iter:   9  07:40:57  -6.59  -4.99  -453.127436    3      1      
iter:  10  07:44:14  -6.98  -4.88  -453.127508    2      1      
iter:  11  07:47:31  -7.39  -5.12  -453.127590    2      1      
iter:  12  07:50:48  -8.16  -5.31  -453.127564    2      1      

Converged after 12 iterations.

Dipole moment: (-61.817014, -26.293668, -0.996140) |e|*Ang

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

Kinetic:       +809.878580
Potential:     -766.660547
External:        +0.000000
XC:            -515.408142
Entropy (-ST):   -0.556559
Local:          +19.340826
--------------------------
Free energy:   -453.405843
Extrapolated:  -453.127564

Fermi level: -7.34683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46968    0.17190
  0   319     -7.45822    0.16730
  0   320     -7.33708    0.10570
  0   321     -7.19817    0.04098

  1   318     -7.48033    0.35185
  1   319     -7.46182    0.33755
  1   320     -7.33699    0.21130
  1   321     -6.86151    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34204
  1 Sn   -0.00000    0.00682   -2.22362
  2 Sn   -0.00000    0.01059    1.65283
  3 O    -2.39015   -0.00256   -0.77457
  4 O     2.39015   -0.00256   -0.77457
  5 O     0.00000   -0.00892   -0.17468
  6 O     0.00000   -0.00469    0.11875
  7 Sn   -0.00000    0.02828    0.97906
  8 Sn   -0.00000    0.02306    0.62103
  9 O    -0.90327    0.02994   -0.07931
 10 O     0.90327    0.02994   -0.07931
 11 O     0.00000   -0.01655   -0.44801
 12 O     0.00000   -0.00338    0.00058
 13 Sn    0.00000   -0.00096   -0.00461
 14 Sn    0.00000   -0.00077   -0.01992
 15 O     0.00429   -0.00889   -0.00592
 16 O    -0.00429   -0.00889   -0.00592
 17 O     0.00000   -0.00479    0.04272
 18 O    -0.00000    0.01526   -0.01906
 19 Sn    0.00000   -0.01533    0.04589
 20 Sn    0.00000   -0.02854    0.11934
 21 O    -0.04617   -0.00095    0.01503
 22 O     0.04617   -0.00095    0.01503
 23 O    -0.00000    0.02696   -0.03842
 24 O    -0.00000    0.00041    1.30608
 25 Sn    0.00000   -0.01739   -2.18454
 26 Sn    0.00000   -0.00325    1.60147
 27 O    -2.41245   -0.02038   -0.79221
 28 O     2.41245   -0.02038   -0.79221
 29 O    -0.00000    0.00726   -0.21149
 30 O    -0.00000    0.01196    0.18486
 31 Sn    0.00000   -0.04195    0.98952
 32 Sn    0.00000   -0.12366    0.39239
 33 O    -0.95765   -0.03513   -0.08839
 34 O     0.95765   -0.03513   -0.08839
 35 O     0.00000   -0.04269   -0.65300
 36 O    -0.00000    0.00762    0.03794
 37 Sn    0.00000   -0.00713   -0.01884
 38 Sn    0.00000   -0.03192   -0.00058
 39 O     0.01842    0.00232    0.01469
 40 O    -0.01842    0.00232    0.01469
 41 O     0.00000   -0.00827    0.03229
 42 O    -0.00000    0.01256   -0.04407
 43 Sn   -0.00000    0.01596    0.09494
 44 Sn    0.00000   -0.01285   -0.28306
 45 O     0.00034    0.04338    0.04072
 46 O    -0.00034    0.04338    0.04072
 47 O     0.00000   -0.00620   -0.05760
 48 O     0.00000   -0.00243    1.34634
 49 Sn   -0.00000    0.01054   -2.19318
 50 Sn    0.00000   -0.00721    1.63872
 51 O    -2.41223    0.02302   -0.78982
 52 O     2.41223    0.02302   -0.78982
 53 O    -0.00000    0.00077   -0.15830
 54 O     0.00000   -0.00711    0.13665
 55 Sn   -0.00000    0.01481    0.98231
 56 Sn   -0.00000    0.08678    0.39559
 57 O    -0.98785   -0.01410   -0.03152
 58 O     0.98785   -0.01410   -0.03152
 59 O    -0.00000    0.02171   -0.54827
 60 O     0.00000   -0.02629    0.04649
 61 Sn   -0.00000    0.02898   -0.03017
 62 Sn   -0.00000    0.02262   -0.00694
 63 O     0.00861    0.00770   -0.00025
 64 O    -0.00861    0.00770   -0.00025
 65 O     0.00000   -0.01239   -0.00235
 66 O     0.00000   -0.02355   -0.03637
 67 Sn    0.00000   -0.01373    0.06510
 68 Sn   -0.00000    0.06534    0.03070
 69 O    -0.03095   -0.06234    0.05516
 70 O     0.03095   -0.06234    0.05516
 71 O     0.00000   -0.01026   -0.03448
 72 O     0.00000   -0.03053   -0.07321
 73 N    -0.00000    0.02727    0.07121
 74 N    -0.00000    0.00478    0.04637

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   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    1.672505   24.439751    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.339333   27.878487    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.902922   28.894215    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:10:31  -3.80   +inf  -453.138342    4      1      
iter:   2  08:13:47  -4.38  -3.51  -453.121618    4      1      
iter:   3  08:17:03  -4.71  -3.14  -453.128431    4      1      
iter:   4  08:20:18  -5.40  -4.20  -453.127754    3      1      
iter:   5  08:23:35  -5.33  -4.31  -453.127661    3      1      
iter:   6  08:26:51  -5.58  -4.24  -453.128195    3      1      
iter:   7  08:30:06  -6.21  -4.68  -453.128199    2      1      
iter:   8  08:33:23  -6.64  -4.82  -453.128257    2      1      
iter:   9  08:36:40  -6.68  -4.98  -453.127996    2      1      
iter:  10  08:39:56  -6.96  -4.87  -453.128043    2      1      
iter:  11  08:43:13  -7.30  -5.12  -453.128182    2      1      
iter:  12  08:46:30  -7.99  -5.21  -453.128136    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816933, -26.293696, -0.996537) |e|*Ang

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

Kinetic:       +809.975212
Potential:     -766.741609
External:        +0.000000
XC:            -515.423510
Entropy (-ST):   -0.556635
Local:          +19.340089
--------------------------
Free energy:   -453.406453
Extrapolated:  -453.128136

Fermi level: -7.34700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46968    0.17183
  0   319     -7.45845    0.16732
  0   320     -7.33731    0.10573
  0   321     -7.19836    0.04099

  1   318     -7.48035    0.35174
  1   319     -7.46205    0.33760
  1   320     -7.33723    0.21137
  1   321     -6.86171    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34221
  1 Sn   -0.00000    0.00682   -2.22336
  2 Sn   -0.00000    0.01059    1.65330
  3 O    -2.39015   -0.00256   -0.77451
  4 O     2.39015   -0.00256   -0.77451
  5 O     0.00000   -0.00892   -0.17478
  6 O     0.00000   -0.00469    0.11864
  7 Sn   -0.00000    0.02828    0.97921
  8 Sn   -0.00000    0.02306    0.62115
  9 O    -0.90327    0.02994   -0.07932
 10 O     0.90327    0.02994   -0.07932
 11 O     0.00000   -0.01655   -0.44809
 12 O     0.00000   -0.00337    0.00051
 13 Sn    0.00000   -0.00101   -0.00437
 14 Sn    0.00000   -0.00079   -0.01982
 15 O     0.00423   -0.00890   -0.00597
 16 O    -0.00423   -0.00890   -0.00597
 17 O     0.00000   -0.00477    0.04256
 18 O    -0.00000    0.01528   -0.01903
 19 Sn    0.00000   -0.01543    0.04520
 20 Sn    0.00000   -0.02965    0.09399
 21 O    -0.04500   -0.00271    0.01437
 22 O     0.04500   -0.00271    0.01437
 23 O    -0.00000    0.02692   -0.03868
 24 O    -0.00000    0.00041    1.30625
 25 Sn    0.00000   -0.01739   -2.18429
 26 Sn    0.00000   -0.00325    1.60193
 27 O    -2.41245   -0.02038   -0.79216
 28 O     2.41245   -0.02038   -0.79216
 29 O    -0.00000    0.00726   -0.21159
 30 O    -0.00000    0.01196    0.18476
 31 Sn    0.00000   -0.04196    0.98967
 32 Sn    0.00000   -0.12366    0.39250
 33 O    -0.95765   -0.03513   -0.08840
 34 O     0.95765   -0.03513   -0.08840
 35 O     0.00000   -0.04269   -0.65306
 36 O    -0.00000    0.00762    0.03785
 37 Sn    0.00000   -0.00711   -0.01862
 38 Sn    0.00000   -0.03194   -0.00056
 39 O     0.01835    0.00234    0.01465
 40 O    -0.01835    0.00234    0.01465
 41 O     0.00000   -0.00821    0.03206
 42 O    -0.00000    0.01267   -0.04399
 43 Sn   -0.00000    0.01604    0.09435
 44 Sn    0.00000   -0.01351   -0.28340
 45 O     0.00192    0.04546    0.03963
 46 O    -0.00192    0.04546    0.03963
 47 O     0.00000   -0.00601   -0.05790
 48 O     0.00000   -0.00243    1.34651
 49 Sn   -0.00000    0.01054   -2.19292
 50 Sn    0.00000   -0.00720    1.63918
 51 O    -2.41223    0.02302   -0.78977
 52 O     2.41223    0.02302   -0.78977
 53 O    -0.00000    0.00077   -0.15839
 54 O     0.00000   -0.00711    0.13655
 55 Sn   -0.00000    0.01481    0.98246
 56 Sn   -0.00000    0.08678    0.39571
 57 O    -0.98785   -0.01410   -0.03154
 58 O     0.98785   -0.01410   -0.03154
 59 O    -0.00000    0.02171   -0.54833
 60 O     0.00000   -0.02630    0.04639
 61 Sn   -0.00000    0.02901   -0.02995
 62 Sn   -0.00000    0.02265   -0.00683
 63 O     0.00854    0.00769   -0.00027
 64 O    -0.00854    0.00769   -0.00027
 65 O     0.00000   -0.01249   -0.00260
 66 O     0.00000   -0.02371   -0.03629
 67 Sn    0.00000   -0.01369    0.06448
 68 Sn   -0.00000    0.06606    0.03029
 69 O    -0.03082   -0.06236    0.05510
 70 O     0.03082   -0.06236    0.05510
 71 O     0.00000   -0.01042   -0.03471
 72 O     0.00000   -0.02768   -0.04709
 73 N    -0.00000    0.02804    0.10504
 74 N    -0.00000    0.02434   -0.01296

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   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    1.672960   24.437689    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.336944   27.883027    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.896640   28.897204    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:06:09  -3.79   +inf  -453.136309    3      1      
iter:   2  09:09:27  -4.45  -3.59  -453.121062    4      1      
iter:   3  09:12:43  -4.84  -3.23  -453.128484    4      1      
iter:   4  09:15:59  -5.37  -4.28  -453.127726    3      1      
iter:   5  09:19:16  -5.32  -4.17  -453.128070    3      1      
iter:   6  09:22:33  -5.74  -4.32  -453.128527    3      1      
iter:   7  09:25:48  -6.23  -4.69  -453.128439    2      1      
iter:   8  09:29:04  -6.56  -4.86  -453.128466    2      1      
iter:   9  09:32:19  -6.69  -4.98  -453.128251    2      1      
iter:  10  09:35:36  -7.17  -4.86  -453.128321    2      1      
iter:  11  09:38:51  -7.46  -5.05  -453.128552    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816858, -26.293716, -0.996772) |e|*Ang

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

Kinetic:       +810.050890
Potential:     -766.804104
External:        +0.000000
XC:            -515.435939
Entropy (-ST):   -0.556445
Local:          +19.338824
--------------------------
Free energy:   -453.406774
Extrapolated:  -453.128552

Fermi level: -7.34638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46882    0.17174
  0   319     -7.45770    0.16727
  0   320     -7.33655    0.10566
  0   321     -7.19850    0.04125

  1   318     -7.47944    0.35153
  1   319     -7.46132    0.33752
  1   320     -7.33647    0.21122
  1   321     -6.86190    0.00347



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34317
  1 Sn   -0.00000    0.00682   -2.22316
  2 Sn   -0.00000    0.01060    1.65380
  3 O    -2.38989   -0.00256   -0.77388
  4 O     2.38989   -0.00256   -0.77388
  5 O     0.00000   -0.00892   -0.17465
  6 O     0.00000   -0.00469    0.11862
  7 Sn   -0.00000    0.02829    0.97951
  8 Sn   -0.00000    0.02306    0.62138
  9 O    -0.90327    0.02994   -0.07935
 10 O     0.90327    0.02994   -0.07935
 11 O     0.00000   -0.01654   -0.44834
 12 O     0.00000   -0.00337    0.00012
 13 Sn    0.00000   -0.00103   -0.00372
 14 Sn    0.00000   -0.00080   -0.01942
 15 O     0.00421   -0.00890   -0.00612
 16 O    -0.00421   -0.00890   -0.00612
 17 O     0.00000   -0.00474    0.04210
 18 O    -0.00000    0.01531   -0.01943
 19 Sn    0.00000   -0.01533    0.04538
 20 Sn    0.00000   -0.03040    0.07218
 21 O    -0.04378   -0.00461    0.01381
 22 O     0.04378   -0.00461    0.01381
 23 O    -0.00000    0.02691   -0.03785
 24 O    -0.00000    0.00041    1.30720
 25 Sn    0.00000   -0.01740   -2.18409
 26 Sn    0.00000   -0.00325    1.60243
 27 O    -2.41219   -0.02038   -0.79153
 28 O     2.41219   -0.02038   -0.79153
 29 O    -0.00000    0.00726   -0.21146
 30 O    -0.00000    0.01196    0.18474
 31 Sn    0.00000   -0.04196    0.98997
 32 Sn    0.00000   -0.12366    0.39273
 33 O    -0.95765   -0.03513   -0.08843
 34 O     0.95765   -0.03513   -0.08843
 35 O     0.00000   -0.04268   -0.65330
 36 O    -0.00000    0.00763    0.03750
 37 Sn    0.00000   -0.00710   -0.01799
 38 Sn    0.00000   -0.03196   -0.00028
 39 O     0.01834    0.00236    0.01451
 40 O    -0.01834    0.00236    0.01451
 41 O     0.00000   -0.00816    0.03146
 42 O    -0.00000    0.01281   -0.04450
 43 Sn   -0.00000    0.01589    0.09469
 44 Sn    0.00000   -0.01439   -0.28253
 45 O     0.00355    0.04771    0.03867
 46 O    -0.00355    0.04771    0.03867
 47 O     0.00000   -0.00588   -0.05719
 48 O     0.00000   -0.00242    1.34746
 49 Sn   -0.00000    0.01055   -2.19272
 50 Sn    0.00000   -0.00720    1.63968
 51 O    -2.41197    0.02302   -0.78914
 52 O     2.41197    0.02302   -0.78914
 53 O    -0.00000    0.00076   -0.15827
 54 O     0.00000   -0.00711    0.13653
 55 Sn   -0.00000    0.01481    0.98275
 56 Sn   -0.00000    0.08678    0.39595
 57 O    -0.98785   -0.01410   -0.03156
 58 O     0.98785   -0.01410   -0.03156
 59 O    -0.00000    0.02170   -0.54857
 60 O     0.00000   -0.02631    0.04602
 61 Sn   -0.00000    0.02904   -0.02938
 62 Sn   -0.00000    0.02268   -0.00648
 63 O     0.00853    0.00767   -0.00040
 64 O    -0.00853    0.00767   -0.00040
 65 O     0.00000   -0.01258   -0.00323
 66 O     0.00000   -0.02390   -0.03679
 67 Sn    0.00000   -0.01364    0.06466
 68 Sn   -0.00000    0.06691    0.03091
 69 O    -0.03057   -0.06236    0.05513
 70 O     0.03057   -0.06236    0.05513
 71 O     0.00000   -0.01053   -0.03396
 72 O     0.00000   -0.02579   -0.02402
 73 N    -0.00000    0.01541    0.10481
 74 N    -0.00000    0.04616   -0.08640

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   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    1.672983   24.435566    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.335011   27.886666    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.890966   28.899754    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:01:48  -3.91   +inf  -453.124256    2      1      
iter:   2  10:05:04  -4.45  -3.51  -453.154328    4      1      
iter:   3  10:08:21  -4.88  -3.24  -453.130641    4      1      
iter:   4  10:11:37  -5.24  -3.82  -453.128778    3      1      
iter:   5  10:14:53  -5.27  -4.39  -453.127389    3      1      
iter:   6  10:18:09  -5.80  -4.13  -453.128215    3      1      
iter:   7  10:21:25  -6.42  -4.60  -453.128354    2      1      
iter:   8  10:24:41  -6.47  -4.85  -453.128404    3      1      
iter:   9  10:27:57  -6.55  -5.17  -453.128434    3      1      
iter:  10  10:31:12  -7.26  -5.17  -453.128442    2      1      
iter:  11  10:34:28  -7.85  -5.18  -453.128359    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816759, -26.294071, -0.995813) |e|*Ang

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

Kinetic:       +810.061549
Potential:     -766.813081
External:        +0.000000
XC:            -515.436406
Entropy (-ST):   -0.556980
Local:          +19.338069
--------------------------
Free energy:   -453.406849
Extrapolated:  -453.128359

Fermi level: -7.34671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46896    0.17167
  0   319     -7.45844    0.16744
  0   320     -7.33722    0.10584
  0   321     -7.19796    0.04096

  1   318     -7.47962    0.35142
  1   319     -7.46208    0.33786
  1   320     -7.33713    0.21159
  1   321     -6.86133    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34207
  1 Sn   -0.00000    0.00682   -2.22401
  2 Sn   -0.00000    0.01059    1.65266
  3 O    -2.38995   -0.00256   -0.77463
  4 O     2.38995   -0.00256   -0.77463
  5 O     0.00000   -0.00893   -0.17489
  6 O     0.00000   -0.00469    0.11866
  7 Sn   -0.00000    0.02829    0.97923
  8 Sn   -0.00000    0.02306    0.62138
  9 O    -0.90324    0.02995   -0.07933
 10 O     0.90324    0.02995   -0.07933
 11 O     0.00000   -0.01654   -0.44818
 12 O     0.00000   -0.00337    0.00032
 13 Sn    0.00000   -0.00108   -0.00397
 14 Sn    0.00000   -0.00081   -0.01971
 15 O     0.00416   -0.00891   -0.00609
 16 O    -0.00416   -0.00891   -0.00609
 17 O     0.00000   -0.00472    0.04210
 18 O    -0.00000    0.01532   -0.01955
 19 Sn    0.00000   -0.01585    0.04533
 20 Sn    0.00000   -0.03133    0.04117
 21 O    -0.04206   -0.00701    0.01227
 22 O     0.04206   -0.00701    0.01227
 23 O    -0.00000    0.02697   -0.03719
 24 O    -0.00000    0.00041    1.30611
 25 Sn    0.00000   -0.01739   -2.18494
 26 Sn    0.00000   -0.00325    1.60129
 27 O    -2.41225   -0.02038   -0.79227
 28 O     2.41225   -0.02038   -0.79227
 29 O    -0.00000    0.00726   -0.21171
 30 O    -0.00000    0.01196    0.18478
 31 Sn    0.00000   -0.04196    0.98969
 32 Sn    0.00000   -0.12366    0.39272
 33 O    -0.95763   -0.03514   -0.08841
 34 O     0.95763   -0.03514   -0.08841
 35 O     0.00000   -0.04268   -0.65314
 36 O    -0.00000    0.00763    0.03761
 37 Sn    0.00000   -0.00709   -0.01828
 38 Sn    0.00000   -0.03195   -0.00058
 39 O     0.01828    0.00237    0.01454
 40 O    -0.01828    0.00237    0.01454
 41 O     0.00000   -0.00807    0.03132
 42 O    -0.00000    0.01295   -0.04441
 43 Sn   -0.00000    0.01633    0.09481
 44 Sn    0.00000   -0.01477   -0.28126
 45 O     0.00528    0.05014    0.03704
 46 O    -0.00528    0.05014    0.03704
 47 O     0.00000   -0.00571   -0.05606
 48 O     0.00000   -0.00244    1.34637
 49 Sn   -0.00000    0.01054   -2.19357
 50 Sn    0.00000   -0.00721    1.63854
 51 O    -2.41203    0.02302   -0.78988
 52 O     2.41203    0.02302   -0.78988
 53 O    -0.00000    0.00077   -0.15850
 54 O     0.00000   -0.00712    0.13657
 55 Sn   -0.00000    0.01481    0.98248
 56 Sn   -0.00000    0.08678    0.39594
 57 O    -0.98781   -0.01410   -0.03154
 58 O     0.98781   -0.01410   -0.03154
 59 O    -0.00000    0.02169   -0.54840
 60 O     0.00000   -0.02631    0.04613
 61 Sn   -0.00000    0.02907   -0.02954
 62 Sn   -0.00000    0.02268   -0.00672
 63 O     0.00846    0.00766   -0.00033
 64 O    -0.00846    0.00766   -0.00033
 65 O     0.00000   -0.01269   -0.00340
 66 O     0.00000   -0.02405   -0.03670
 67 Sn    0.00000   -0.01357    0.06502
 68 Sn   -0.00000    0.06732    0.03197
 69 O    -0.03044   -0.06239    0.05540
 70 O     0.03044   -0.06239    0.05540
 71 O     0.00000   -0.01077   -0.03286
 72 O     0.00000   -0.02547    0.01253
 73 N     0.00000   -0.00665    0.16327
 74 N    -0.00000    0.06838   -0.13861

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   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    1.673711   24.433569    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.332309   27.891286    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.885096   28.902818    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:57:37  -3.80   +inf  -453.142556    3      1      
iter:   2  11:00:52  -4.29  -3.39  -453.124866    4      1      
iter:   3  11:04:07  -4.53  -3.03  -453.129588    4      1      
iter:   4  11:07:23  -5.32  -3.95  -453.128083    3      1      
iter:   5  11:10:39  -5.31  -4.29  -453.127751    3      1      
iter:   6  11:13:55  -5.53  -4.20  -453.128220    3      1      
iter:   7  11:17:10  -6.19  -4.54  -453.128281    2      1      
iter:   8  11:20:25  -6.65  -4.79  -453.128394    2      1      
iter:   9  11:23:41  -6.67  -4.92  -453.128143    2      1      
iter:  10  11:26:56  -6.96  -4.91  -453.128284    2      1      
iter:  11  11:30:12  -7.21  -5.06  -453.128306    2      1      
iter:  12  11:33:28  -7.56  -5.12  -453.128249    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816687, -26.293776, -0.996761) |e|*Ang

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

Kinetic:       +810.197221
Potential:     -766.927864
External:        +0.000000
XC:            -515.457722
Entropy (-ST):   -0.556959
Local:          +19.338595
--------------------------
Free energy:   -453.406729
Extrapolated:  -453.128249

Fermi level: -7.34715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46936    0.17165
  0   319     -7.45883    0.16742
  0   320     -7.33768    0.10585
  0   321     -7.19847    0.04098

  1   318     -7.48004    0.35140
  1   319     -7.46247    0.33782
  1   320     -7.33759    0.21161
  1   321     -6.86185    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34233
  1 Sn   -0.00000    0.00682   -2.22351
  2 Sn   -0.00000    0.01059    1.65343
  3 O    -2.39004   -0.00256   -0.77452
  4 O     2.39004   -0.00256   -0.77452
  5 O     0.00000   -0.00892   -0.17497
  6 O     0.00000   -0.00469    0.11850
  7 Sn   -0.00000    0.02829    0.97932
  8 Sn   -0.00000    0.02306    0.62141
  9 O    -0.90323    0.02994   -0.07943
 10 O     0.90323    0.02994   -0.07943
 11 O     0.00000   -0.01654   -0.44828
 12 O     0.00000   -0.00336    0.00015
 13 Sn    0.00000   -0.00121   -0.00354
 14 Sn    0.00000   -0.00082   -0.01955
 15 O     0.00409   -0.00889   -0.00616
 16 O    -0.00409   -0.00889   -0.00616
 17 O     0.00000   -0.00467    0.04212
 18 O    -0.00000    0.01534   -0.01933
 19 Sn    0.00000   -0.01539    0.04446
 20 Sn    0.00000   -0.03312    0.01629
 21 O    -0.04157   -0.00789    0.01224
 22 O     0.04157   -0.00789    0.01224
 23 O    -0.00000    0.02686   -0.03858
 24 O    -0.00000    0.00041    1.30637
 25 Sn    0.00000   -0.01739   -2.18445
 26 Sn    0.00000   -0.00325    1.60206
 27 O    -2.41233   -0.02038   -0.79217
 28 O     2.41233   -0.02038   -0.79217
 29 O    -0.00000    0.00726   -0.21178
 30 O    -0.00000    0.01196    0.18462
 31 Sn    0.00000   -0.04197    0.98977
 32 Sn    0.00000   -0.12366    0.39279
 33 O    -0.95762   -0.03513   -0.08851
 34 O     0.95762   -0.03513   -0.08851
 35 O     0.00000   -0.04268   -0.65323
 36 O    -0.00000    0.00762    0.03747
 37 Sn    0.00000   -0.00700   -0.01787
 38 Sn    0.00000   -0.03197   -0.00054
 39 O     0.01821    0.00237    0.01449
 40 O    -0.01821    0.00237    0.01449
 41 O     0.00000   -0.00806    0.03111
 42 O    -0.00000    0.01306   -0.04431
 43 Sn   -0.00000    0.01591    0.09389
 44 Sn    0.00000   -0.01568   -0.28231
 45 O     0.00646    0.05154    0.03627
 46 O    -0.00646    0.05154    0.03627
 47 O     0.00000   -0.00552   -0.05746
 48 O     0.00000   -0.00243    1.34664
 49 Sn   -0.00000    0.01054   -2.19308
 50 Sn    0.00000   -0.00721    1.63931
 51 O    -2.41212    0.02302   -0.78978
 52 O     2.41212    0.02302   -0.78978
 53 O    -0.00000    0.00077   -0.15858
 54 O     0.00000   -0.00711    0.13641
 55 Sn   -0.00000    0.01481    0.98255
 56 Sn   -0.00000    0.08678    0.39601
 57 O    -0.98781   -0.01410   -0.03164
 58 O     0.98781   -0.01410   -0.03164
 59 O    -0.00000    0.02169   -0.54850
 60 O     0.00000   -0.02630    0.04597
 61 Sn   -0.00000    0.02911   -0.02928
 62 Sn   -0.00000    0.02271   -0.00657
 63 O     0.00839    0.00764   -0.00040
 64 O    -0.00839    0.00764   -0.00040
 65 O     0.00000   -0.01275   -0.00367
 66 O     0.00000   -0.02422   -0.03660
 67 Sn    0.00000   -0.01356    0.06379
 68 Sn   -0.00000    0.06844    0.03107
 69 O    -0.03036   -0.06242    0.05515
 70 O     0.03036   -0.06242    0.05515
 71 O     0.00000   -0.01084   -0.03406
 72 O     0.00000   -0.02825    0.04558
 73 N    -0.00000    0.01806    0.10916
 74 N    -0.00000    0.07526   -0.12446

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  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    1.674075   24.431890    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.329918   27.895527    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.879138   28.905685    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:53:17  -3.85   +inf  -453.132639    3      1      
iter:   2  11:56:33  -4.59  -3.75  -453.120911    4      1      
iter:   3  11:59:49  -5.03  -3.41  -453.127637    3      1      
iter:   4  12:03:05  -5.15  -4.39  -453.127077    3      1      
iter:   5  12:06:21  -5.46  -4.21  -453.127647    2      1      
iter:   6  12:09:37  -6.19  -4.54  -453.127790    2      1      
iter:   7  12:12:54  -6.53  -4.79  -453.127700    2      1      
iter:   8  12:16:09  -6.55  -5.01  -453.127646    3      1      
iter:   9  12:19:24  -6.78  -4.97  -453.127562    2      1      
iter:  10  12:22:41  -7.21  -5.01  -453.127691    2      1      
iter:  11  12:25:58  -7.92  -5.32  -453.127716    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816616, -26.294059, -0.996516) |e|*Ang

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

Kinetic:       +810.240757
Potential:     -766.963993
External:        +0.000000
XC:            -515.464599
Entropy (-ST):   -0.557042
Local:          +19.338641
--------------------------
Free energy:   -453.406237
Extrapolated:  -453.127716

Fermi level: -7.34697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46904    0.17160
  0   319     -7.45872    0.16745
  0   320     -7.33754    0.10588
  0   321     -7.19832    0.04099

  1   318     -7.47973    0.35130
  1   319     -7.46238    0.33789
  1   320     -7.33746    0.21166
  1   321     -6.86171    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34231
  1 Sn   -0.00000    0.00682   -2.22334
  2 Sn   -0.00000    0.01059    1.65331
  3 O    -2.39007   -0.00256   -0.77445
  4 O     2.39007   -0.00256   -0.77445
  5 O     0.00000   -0.00892   -0.17485
  6 O     0.00000   -0.00469    0.11849
  7 Sn   -0.00000    0.02830    0.97938
  8 Sn   -0.00000    0.02305    0.62151
  9 O    -0.90324    0.02994   -0.07947
 10 O     0.90324    0.02994   -0.07947
 11 O     0.00000   -0.01654   -0.44835
 12 O     0.00000   -0.00336    0.00006
 13 Sn    0.00000   -0.00125   -0.00331
 14 Sn    0.00000   -0.00083   -0.01945
 15 O     0.00407   -0.00889   -0.00623
 16 O    -0.00407   -0.00889   -0.00623
 17 O     0.00000   -0.00465    0.04206
 18 O    -0.00000    0.01536   -0.01945
 19 Sn    0.00000   -0.01526    0.04452
 20 Sn    0.00000   -0.03375   -0.00444
 21 O    -0.04059   -0.00935    0.01148
 22 O     0.04059   -0.00935    0.01148
 23 O    -0.00000    0.02685   -0.03801
 24 O    -0.00000    0.00041    1.30635
 25 Sn    0.00000   -0.01739   -2.18428
 26 Sn    0.00000   -0.00325    1.60193
 27 O    -2.41237   -0.02038   -0.79210
 28 O     2.41237   -0.02038   -0.79210
 29 O    -0.00000    0.00726   -0.21167
 30 O    -0.00000    0.01196    0.18461
 31 Sn    0.00000   -0.04197    0.98983
 32 Sn    0.00000   -0.12366    0.39288
 33 O    -0.95762   -0.03513   -0.08855
 34 O     0.95762   -0.03513   -0.08855
 35 O     0.00000   -0.04268   -0.65329
 36 O    -0.00000    0.00762    0.03738
 37 Sn    0.00000   -0.00697   -0.01767
 38 Sn    0.00000   -0.03197   -0.00054
 39 O     0.01819    0.00239    0.01442
 40 O    -0.01819    0.00239    0.01442
 41 O     0.00000   -0.00803    0.03085
 42 O    -0.00000    0.01318   -0.04448
 43 Sn   -0.00000    0.01572    0.09418
 44 Sn    0.00000   -0.01635   -0.28139
 45 O     0.00775    0.05326    0.03520
 46 O    -0.00775    0.05326    0.03520
 47 O     0.00000   -0.00538   -0.05686
 48 O     0.00000   -0.00243    1.34662
 49 Sn   -0.00000    0.01054   -2.19291
 50 Sn    0.00000   -0.00721    1.63919
 51 O    -2.41215    0.02302   -0.78970
 52 O     2.41215    0.02302   -0.78970
 53 O    -0.00000    0.00077   -0.15847
 54 O     0.00000   -0.00711    0.13639
 55 Sn   -0.00000    0.01481    0.98262
 56 Sn   -0.00000    0.08679    0.39611
 57 O    -0.98781   -0.01410   -0.03168
 58 O     0.98781   -0.01410   -0.03168
 59 O    -0.00000    0.02169   -0.54856
 60 O     0.00000   -0.02631    0.04587
 61 Sn   -0.00000    0.02913   -0.02911
 62 Sn   -0.00000    0.02273   -0.00650
 63 O     0.00837    0.00763   -0.00045
 64 O    -0.00837    0.00763   -0.00045
 65 O     0.00000   -0.01282   -0.00395
 66 O     0.00000   -0.02438   -0.03673
 67 Sn    0.00000   -0.01352    0.06388
 68 Sn   -0.00000    0.06906    0.03168
 69 O    -0.03019   -0.06243    0.05507
 70 O     0.03019   -0.06243    0.05507
 71 O     0.00000   -0.01098   -0.03351
 72 O     0.00000   -0.02808    0.07240
 73 N    -0.00000    0.00918    0.12139
 74 N    -0.00000    0.11898   -0.16197

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  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    1.673919   24.430384    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.327937   27.899560    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.873556   28.908634    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:48:46  -3.89   +inf  -453.129482    3      1      
iter:   2  12:52:02  -4.71  -3.97  -453.122581    3      1      
iter:   3  12:55:19  -5.21  -3.67  -453.127189    3      1      
iter:   4  12:58:34  -5.49  -4.48  -453.126510    3      1      
iter:   5  13:01:51  -5.38  -4.35  -453.127095    3      1      
iter:   6  13:05:07  -6.34  -4.82  -453.127081    2      1      
iter:   7  13:08:24  -6.39  -4.88  -453.126961    3      1      
iter:   8  13:11:41  -6.38  -5.04  -453.126902    3      1      
iter:   9  13:14:57  -7.14  -5.06  -453.126940    2      1      
iter:  10  13:18:13  -7.66  -5.12  -453.126929    2      1      

Converged after 10 iterations.

Dipole moment: (-61.816560, -26.294471, -0.996117) |e|*Ang

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

Kinetic:       +810.224319
Potential:     -766.950615
External:        +0.000000
XC:            -515.460643
Entropy (-ST):   -0.557283
Local:          +19.338651
--------------------------
Free energy:   -453.405570
Extrapolated:  -453.126929

Fermi level: -7.34697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46887    0.17153
  0   319     -7.45889    0.16752
  0   320     -7.33770    0.10596
  0   321     -7.19814    0.04093

  1   318     -7.47957    0.35119
  1   319     -7.46256    0.33804
  1   320     -7.33762    0.21183
  1   321     -6.86155    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34169
  1 Sn   -0.00000    0.00682   -2.22351
  2 Sn   -0.00000    0.01059    1.65272
  3 O    -2.39003   -0.00256   -0.77446
  4 O     2.39003   -0.00256   -0.77446
  5 O     0.00000   -0.00892   -0.17476
  6 O     0.00000   -0.00469    0.11850
  7 Sn   -0.00000    0.02830    0.97948
  8 Sn   -0.00000    0.02305    0.62171
  9 O    -0.90322    0.02994   -0.07951
 10 O     0.90322    0.02994   -0.07951
 11 O     0.00000   -0.01654   -0.44847
 12 O     0.00000   -0.00336   -0.00005
 13 Sn    0.00000   -0.00124   -0.00324
 14 Sn    0.00000   -0.00084   -0.01939
 15 O     0.00404   -0.00889   -0.00631
 16 O    -0.00404   -0.00889   -0.00631
 17 O     0.00000   -0.00464    0.04181
 18 O    -0.00000    0.01536   -0.01959
 19 Sn    0.00000   -0.01557    0.04488
 20 Sn    0.00000   -0.03399   -0.02529
 21 O    -0.03919   -0.01116    0.01054
 22 O     0.03919   -0.01116    0.01054
 23 O    -0.00000    0.02697   -0.03696
 24 O    -0.00000    0.00041    1.30572
 25 Sn    0.00000   -0.01739   -2.18444
 26 Sn    0.00000   -0.00325    1.60135
 27 O    -2.41233   -0.02038   -0.79211
 28 O     2.41233   -0.02038   -0.79211
 29 O    -0.00000    0.00726   -0.21157
 30 O    -0.00000    0.01196    0.18463
 31 Sn    0.00000   -0.04198    0.98992
 32 Sn    0.00000   -0.12366    0.39307
 33 O    -0.95761   -0.03513   -0.08859
 34 O     0.95761   -0.03513   -0.08859
 35 O     0.00000   -0.04268   -0.65341
 36 O    -0.00000    0.00763    0.03724
 37 Sn    0.00000   -0.00700   -0.01761
 38 Sn    0.00000   -0.03200   -0.00050
 39 O     0.01815    0.00240    0.01434
 40 O    -0.01815    0.00240    0.01434
 41 O     0.00000   -0.00799    0.03057
 42 O    -0.00000    0.01324   -0.04455
 43 Sn   -0.00000    0.01596    0.09479
 44 Sn    0.00000   -0.01668   -0.27998
 45 O     0.00899    0.05500    0.03447
 46 O    -0.00899    0.05500    0.03447
 47 O     0.00000   -0.00535   -0.05572
 48 O     0.00000   -0.00244    1.34599
 49 Sn   -0.00000    0.01054   -2.19308
 50 Sn    0.00000   -0.00720    1.63860
 51 O    -2.41211    0.02302   -0.78971
 52 O     2.41211    0.02302   -0.78971
 53 O    -0.00000    0.00076   -0.15837
 54 O     0.00000   -0.00712    0.13641
 55 Sn   -0.00000    0.01481    0.98269
 56 Sn   -0.00000    0.08679    0.39630
 57 O    -0.98780   -0.01410   -0.03172
 58 O     0.98780   -0.01410   -0.03172
 59 O    -0.00000    0.02169   -0.54868
 60 O     0.00000   -0.02632    0.04572
 61 Sn   -0.00000    0.02915   -0.02902
 62 Sn   -0.00000    0.02276   -0.00645
 63 O     0.00831    0.00762   -0.00051
 64 O    -0.00831    0.00762   -0.00051
 65 O     0.00000   -0.01287   -0.00423
 66 O     0.00000   -0.02444   -0.03682
 67 Sn    0.00000   -0.01348    0.06457
 68 Sn   -0.00000    0.06933    0.03278
 69 O    -0.03009   -0.06245    0.05528
 70 O     0.03009   -0.06245    0.05528
 71 O     0.00000   -0.01113   -0.03243
 72 O     0.00000   -0.02671    0.09969
 73 N     0.00000   -0.02093    0.21187
 74 N    -0.00000    0.15058   -0.23342

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  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    1.673882   24.428760    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.326336   27.903819    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.868503   28.911882    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:44:18  -3.90   +inf  -453.135327    4      1      
iter:   2  13:47:34  -4.49  -3.56  -453.119227    4      1      
iter:   3  13:50:50  -4.79  -3.20  -453.127196    4      1      
iter:   4  13:54:06  -5.52  -4.21  -453.126522    3      1      
iter:   5  13:57:21  -5.30  -4.51  -453.126087    3      1      
iter:   6  14:00:37  -6.00  -4.27  -453.126415    2      1      
iter:   7  14:03:53  -6.52  -4.60  -453.126540    2      1      
iter:   8  14:07:09  -6.49  -4.97  -453.126704    3      1      
iter:   9  14:10:26  -6.48  -4.93  -453.126482    3      1      
iter:  10  14:13:42  -7.17  -5.19  -453.126478    2      1      
iter:  11  14:16:58  -7.81  -5.19  -453.126487    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816495, -26.294473, -0.996339) |e|*Ang

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

Kinetic:       +810.219159
Potential:     -766.948464
External:        +0.000000
XC:            -515.457307
Entropy (-ST):   -0.557287
Local:          +19.338769
--------------------------
Free energy:   -453.405130
Extrapolated:  -453.126487

Fermi level: -7.34713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46894    0.17149
  0   319     -7.45904    0.16752
  0   320     -7.33787    0.10597
  0   321     -7.19833    0.04094

  1   318     -7.47964    0.35113
  1   319     -7.46272    0.33804
  1   320     -7.33779    0.21185
  1   321     -6.86173    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34188
  1 Sn   -0.00000    0.00682   -2.22368
  2 Sn   -0.00000    0.01059    1.65271
  3 O    -2.39003   -0.00256   -0.77451
  4 O     2.39003   -0.00256   -0.77451
  5 O     0.00000   -0.00892   -0.17480
  6 O     0.00000   -0.00469    0.11859
  7 Sn   -0.00000    0.02830    0.97958
  8 Sn   -0.00000    0.02305    0.62175
  9 O    -0.90322    0.02994   -0.07935
 10 O     0.90322    0.02994   -0.07935
 11 O     0.00000   -0.01654   -0.44831
 12 O     0.00000   -0.00336    0.00009
 13 Sn    0.00000   -0.00129   -0.00306
 14 Sn    0.00000   -0.00084   -0.01940
 15 O     0.00397   -0.00890   -0.00619
 16 O    -0.00397   -0.00890   -0.00619
 17 O     0.00000   -0.00462    0.04170
 18 O    -0.00000    0.01538   -0.01964
 19 Sn    0.00000   -0.01577    0.04496
 20 Sn    0.00000   -0.03488   -0.04755
 21 O    -0.03800   -0.01286    0.01009
 22 O     0.03800   -0.01286    0.01009
 23 O    -0.00000    0.02698   -0.03647
 24 O    -0.00000    0.00041    1.30593
 25 Sn    0.00000   -0.01739   -2.18461
 26 Sn    0.00000   -0.00325    1.60135
 27 O    -2.41233   -0.02038   -0.79216
 28 O     2.41233   -0.02038   -0.79216
 29 O    -0.00000    0.00726   -0.21161
 30 O    -0.00000    0.01196    0.18471
 31 Sn    0.00000   -0.04198    0.99003
 32 Sn    0.00000   -0.12366    0.39311
 33 O    -0.95760   -0.03513   -0.08843
 34 O     0.95760   -0.03513   -0.08843
 35 O     0.00000   -0.04268   -0.65325
 36 O    -0.00000    0.00763    0.03735
 37 Sn    0.00000   -0.00697   -0.01744
 38 Sn    0.00000   -0.03202   -0.00053
 39 O     0.01809    0.00240    0.01446
 40 O    -0.01809    0.00240    0.01446
 41 O     0.00000   -0.00792    0.03045
 42 O    -0.00000    0.01333   -0.04449
 43 Sn   -0.00000    0.01618    0.09485
 44 Sn    0.00000   -0.01710   -0.27922
 45 O     0.01024    0.05674    0.03397
 46 O    -0.01024    0.05674    0.03397
 47 O     0.00000   -0.00524   -0.05543
 48 O     0.00000   -0.00243    1.34619
 49 Sn   -0.00000    0.01054   -2.19324
 50 Sn    0.00000   -0.00720    1.63859
 51 O    -2.41212    0.02302   -0.78976
 52 O     2.41212    0.02302   -0.78976
 53 O    -0.00000    0.00077   -0.15841
 54 O     0.00000   -0.00711    0.13650
 55 Sn   -0.00000    0.01481    0.98279
 56 Sn   -0.00000    0.08679    0.39634
 57 O    -0.98779   -0.01411   -0.03157
 58 O     0.98779   -0.01411   -0.03157
 59 O    -0.00000    0.02169   -0.54852
 60 O     0.00000   -0.02631    0.04582
 61 Sn   -0.00000    0.02917   -0.02884
 62 Sn   -0.00000    0.02278   -0.00645
 63 O     0.00826    0.00762   -0.00037
 64 O    -0.00826    0.00762   -0.00037
 65 O     0.00000   -0.01296   -0.00439
 66 O     0.00000   -0.02456   -0.03678
 67 Sn    0.00000   -0.01350    0.06462
 68 Sn   -0.00000    0.06987    0.03361
 69 O    -0.03003   -0.06249    0.05548
 70 O     0.03003   -0.06249    0.05548
 71 O     0.00000   -0.01126   -0.03208
 72 O     0.00000   -0.02661    0.12946
 73 N     0.00000   -0.05526    0.28927
 74 N    -0.00000    0.11715   -0.28423

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  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    1.673640   24.427366    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.324895   27.908559    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.862894   28.915062    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:49  -3.83   +inf  -453.131586    3      1      
iter:   2  14:43:05  -4.56  -3.73  -453.119470    4      1      
iter:   3  14:46:20  -4.99  -3.39  -453.126495    3      1      
iter:   4  14:49:36  -5.24  -4.42  -453.125682    3      1      
iter:   5  14:52:51  -5.28  -4.20  -453.126242    3      1      
iter:   6  14:56:08  -6.25  -4.50  -453.126407    3      1      
iter:   7  14:59:24  -6.63  -4.82  -453.126378    2      1      
iter:   8  15:02:40  -6.46  -5.03  -453.126341    3      1      
iter:   9  15:05:57  -6.96  -5.04  -453.126261    2      1      
iter:  10  15:09:13  -7.34  -5.04  -453.126358    2      1      
iter:  11  15:12:29  -7.73  -5.21  -453.126358    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816435, -26.294388, -0.996721) |e|*Ang

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

Kinetic:       +810.243712
Potential:     -766.971762
External:        +0.000000
XC:            -515.458623
Entropy (-ST):   -0.557367
Local:          +19.338999
--------------------------
Free energy:   -453.405041
Extrapolated:  -453.126358

Fermi level: -7.34741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46911    0.17145
  0   319     -7.45937    0.16754
  0   320     -7.33821    0.10600
  0   321     -7.19852    0.04091

  1   318     -7.47983    0.35106
  1   319     -7.46306    0.33809
  1   320     -7.33813    0.21192
  1   321     -6.86192    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34201
  1 Sn   -0.00000    0.00681   -2.22345
  2 Sn   -0.00000    0.01059    1.65299
  3 O    -2.39011   -0.00256   -0.77463
  4 O     2.39011   -0.00256   -0.77463
  5 O     0.00000   -0.00892   -0.17492
  6 O     0.00000   -0.00469    0.11843
  7 Sn   -0.00000    0.02830    0.97958
  8 Sn   -0.00000    0.02305    0.62177
  9 O    -0.90323    0.02995   -0.07946
 10 O     0.90323    0.02995   -0.07946
 11 O     0.00000   -0.01654   -0.44841
 12 O     0.00000   -0.00336   -0.00001
 13 Sn    0.00000   -0.00134   -0.00291
 14 Sn    0.00000   -0.00085   -0.01933
 15 O     0.00393   -0.00889   -0.00627
 16 O    -0.00393   -0.00889   -0.00627
 17 O     0.00000   -0.00461    0.04172
 18 O    -0.00000    0.01539   -0.01966
 19 Sn    0.00000   -0.01561    0.04436
 20 Sn    0.00000   -0.03524   -0.06590
 21 O    -0.03720   -0.01398    0.00930
 22 O     0.03720   -0.01398    0.00930
 23 O    -0.00000    0.02699   -0.03707
 24 O    -0.00000    0.00041    1.30604
 25 Sn    0.00000   -0.01739   -2.18438
 26 Sn    0.00000   -0.00325    1.60162
 27 O    -2.41241   -0.02038   -0.79227
 28 O     2.41241   -0.02038   -0.79227
 29 O    -0.00000    0.00726   -0.21174
 30 O    -0.00000    0.01196    0.18455
 31 Sn    0.00000   -0.04198    0.99002
 32 Sn    0.00000   -0.12366    0.39313
 33 O    -0.95762   -0.03513   -0.08854
 34 O     0.95762   -0.03513   -0.08854
 35 O     0.00000   -0.04268   -0.65334
 36 O    -0.00000    0.00762    0.03723
 37 Sn    0.00000   -0.00693   -0.01731
 38 Sn    0.00000   -0.03201   -0.00052
 39 O     0.01805    0.00240    0.01438
 40 O    -0.01805    0.00240    0.01438
 41 O     0.00000   -0.00789    0.03027
 42 O    -0.00000    0.01343   -0.04455
 43 Sn   -0.00000    0.01599    0.09428
 44 Sn    0.00000   -0.01771   -0.27973
 45 O     0.01089    0.05775    0.03337
 46 O    -0.01089    0.05775    0.03337
 47 O     0.00000   -0.00511   -0.05592
 48 O     0.00000   -0.00242    1.34631
 49 Sn   -0.00000    0.01054   -2.19301
 50 Sn    0.00000   -0.00720    1.63887
 51 O    -2.41220    0.02302   -0.78988
 52 O     2.41220    0.02302   -0.78988
 53 O    -0.00000    0.00076   -0.15854
 54 O     0.00000   -0.00711    0.13634
 55 Sn   -0.00000    0.01481    0.98280
 56 Sn   -0.00000    0.08679    0.39637
 57 O    -0.98780   -0.01411   -0.03168
 58 O     0.98780   -0.01411   -0.03168
 59 O    -0.00000    0.02168   -0.54861
 60 O     0.00000   -0.02631    0.04570
 61 Sn   -0.00000    0.02918   -0.02872
 62 Sn   -0.00000    0.02278   -0.00642
 63 O     0.00821    0.00762   -0.00045
 64 O    -0.00821    0.00762   -0.00045
 65 O     0.00000   -0.01300   -0.00460
 66 O     0.00000   -0.02468   -0.03683
 67 Sn    0.00000   -0.01349    0.06392
 68 Sn   -0.00000    0.07049    0.03312
 69 O    -0.02993   -0.06250    0.05526
 70 O     0.02993   -0.06250    0.05526
 71 O     0.00000   -0.01139   -0.03254
 72 O     0.00000   -0.02719    0.15118
 73 N     0.00000   -0.08628    0.32088
 74 N    -0.00000    0.11066   -0.29905

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  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    1.672605   24.426226    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.324605   27.912623    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.857537   28.917852    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:38:36  -3.88   +inf  -453.127531    4      1      
iter:   2  15:41:52  -4.70  -4.05  -453.123438    3      1      
iter:   3  15:45:07  -5.17  -3.87  -453.126442    3      1      
iter:   4  15:48:22  -5.11  -4.36  -453.125807    3      1      
iter:   5  15:51:39  -5.50  -4.48  -453.126304    2      1      
iter:   6  15:54:55  -6.24  -4.60  -453.126140    2      1      
iter:   7  15:58:12  -6.30  -4.80  -453.126161    3      1      
iter:   8  16:01:28  -6.28  -4.83  -453.126038    3      1      
iter:   9  16:04:44  -6.50  -4.92  -453.126127    3      1      
iter:  10  16:08:00  -7.38  -4.97  -453.126094    2      1      
iter:  11  16:11:16  -7.35  -5.04  -453.126003    3      1      
iter:  12  16:14:32  -8.08  -5.16  -453.126112    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816380, -26.294583, -0.995541) |e|*Ang

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

Kinetic:       +810.131551
Potential:     -766.881562
External:        +0.000000
XC:            -515.435555
Entropy (-ST):   -0.557334
Local:          +19.338121
--------------------------
Free energy:   -453.404779
Extrapolated:  -453.126112

Fermi level: -7.34632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46791    0.17141
  0   319     -7.45826    0.16753
  0   320     -7.33708    0.10598
  0   321     -7.19767    0.04099

  1   318     -7.47862    0.35097
  1   319     -7.46196    0.33808
  1   320     -7.33700    0.21188
  1   321     -6.86109    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34211
  1 Sn   -0.00000    0.00681   -2.22358
  2 Sn   -0.00000    0.01059    1.65278
  3 O    -2.38992   -0.00256   -0.77450
  4 O     2.38992   -0.00256   -0.77450
  5 O     0.00000   -0.00892   -0.17500
  6 O     0.00000   -0.00469    0.11841
  7 Sn   -0.00000    0.02831    0.97964
  8 Sn   -0.00000    0.02305    0.62191
  9 O    -0.90323    0.02995   -0.07953
 10 O     0.90323    0.02995   -0.07953
 11 O     0.00000   -0.01654   -0.44857
 12 O     0.00000   -0.00336   -0.00026
 13 Sn    0.00000   -0.00137   -0.00272
 14 Sn    0.00000   -0.00085   -0.01925
 15 O     0.00394   -0.00889   -0.00647
 16 O    -0.00394   -0.00889   -0.00647
 17 O     0.00000   -0.00463    0.04148
 18 O    -0.00000    0.01539   -0.02003
 19 Sn    0.00000   -0.01536    0.04512
 20 Sn    0.00000   -0.03489   -0.07912
 21 O    -0.03615   -0.01528    0.00827
 22 O     0.03615   -0.01528    0.00827
 23 O    -0.00000    0.02710   -0.03607
 24 O    -0.00000    0.00041    1.30616
 25 Sn    0.00000   -0.01739   -2.18451
 26 Sn    0.00000   -0.00325    1.60140
 27 O    -2.41222   -0.02038   -0.79214
 28 O     2.41222   -0.02038   -0.79214
 29 O    -0.00000    0.00726   -0.21182
 30 O    -0.00000    0.01196    0.18453
 31 Sn    0.00000   -0.04199    0.99009
 32 Sn    0.00000   -0.12366    0.39328
 33 O    -0.95762   -0.03513   -0.08861
 34 O     0.95762   -0.03513   -0.08861
 35 O     0.00000   -0.04267   -0.65350
 36 O    -0.00000    0.00763    0.03700
 37 Sn    0.00000   -0.00690   -0.01711
 38 Sn    0.00000   -0.03200   -0.00047
 39 O     0.01805    0.00239    0.01417
 40 O    -0.01805    0.00239    0.01417
 41 O     0.00000   -0.00785    0.02978
 42 O    -0.00000    0.01355   -0.04504
 43 Sn   -0.00000    0.01567    0.09505
 44 Sn    0.00000   -0.01836   -0.27834
 45 O     0.01105    0.05834    0.03331
 46 O    -0.01105    0.05834    0.03331
 47 O     0.00000   -0.00515   -0.05482
 48 O     0.00000   -0.00244    1.34642
 49 Sn   -0.00000    0.01054   -2.19314
 50 Sn    0.00000   -0.00720    1.63866
 51 O    -2.41200    0.02302   -0.78975
 52 O     2.41200    0.02302   -0.78975
 53 O    -0.00000    0.00077   -0.15862
 54 O     0.00000   -0.00712    0.13632
 55 Sn   -0.00000    0.01481    0.98286
 56 Sn   -0.00000    0.08679    0.39652
 57 O    -0.98780   -0.01411   -0.03174
 58 O     0.98780   -0.01411   -0.03174
 59 O    -0.00000    0.02168   -0.54877
 60 O     0.00000   -0.02631    0.04547
 61 Sn   -0.00000    0.02917   -0.02859
 62 Sn   -0.00000    0.02277   -0.00645
 63 O     0.00822    0.00763   -0.00064
 64 O    -0.00822    0.00763   -0.00064
 65 O     0.00000   -0.01303   -0.00509
 66 O     0.00000   -0.02477   -0.03732
 67 Sn    0.00000   -0.01347    0.06453
 68 Sn   -0.00000    0.07109    0.03453
 69 O    -0.02977   -0.06250    0.05519
 70 O     0.02977   -0.06250    0.05519
 71 O     0.00000   -0.01145   -0.03156
 72 O     0.00000   -0.02920    0.16545
 73 N     0.00000   -0.15928    0.43326
 74 N    -0.00000    0.18228   -0.40759

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  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    1.671752   24.424738    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.323812   27.917106    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.853006   28.920661    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:34:15  -3.95   +inf  -453.127998    3      1      
iter:   2  16:37:33  -4.74  -4.01  -453.122281    3      1      
iter:   3  16:40:50  -5.24  -3.75  -453.126145    3      1      
iter:   4  16:44:05  -5.58  -4.45  -453.125477    3      1      
iter:   5  16:47:21  -5.40  -4.36  -453.126138    2      1      
iter:   6  16:50:36  -6.37  -4.68  -453.126072    2      1      
iter:   7  16:53:52  -6.55  -4.82  -453.125942    2      1      
iter:   8  16:57:08  -6.68  -4.94  -453.125902    2      1      
iter:   9  17:00:24  -6.88  -5.01  -453.126159    2      1      
iter:  10  17:03:42  -7.37  -4.99  -453.125862    2      1      
iter:  11  17:06:57  -7.57  -5.08  -453.126039    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816325, -26.294005, -0.997322) |e|*Ang

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

Kinetic:       +810.217667
Potential:     -766.955949
External:        +0.000000
XC:            -515.447520
Entropy (-ST):   -0.557396
Local:          +19.338461
--------------------------
Free energy:   -453.404737
Extrapolated:  -453.126039

Fermi level: -7.34727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46863    0.17132
  0   319     -7.45926    0.16755
  0   320     -7.33806    0.10600
  0   321     -7.19881    0.04105

  1   318     -7.47933    0.35080
  1   319     -7.46297    0.33813
  1   320     -7.33798    0.21191
  1   321     -6.86226    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34238
  1 Sn   -0.00000    0.00681   -2.22291
  2 Sn   -0.00000    0.01059    1.65365
  3 O    -2.38991   -0.00256   -0.77432
  4 O     2.38991   -0.00256   -0.77432
  5 O     0.00000   -0.00892   -0.17508
  6 O     0.00000   -0.00469    0.11821
  7 Sn   -0.00000    0.02831    0.97983
  8 Sn   -0.00000    0.02305    0.62206
  9 O    -0.90322    0.02995   -0.07960
 10 O     0.90322    0.02995   -0.07960
 11 O     0.00000   -0.01654   -0.44871
 12 O     0.00000   -0.00336   -0.00039
 13 Sn    0.00000   -0.00141   -0.00243
 14 Sn    0.00000   -0.00084   -0.01905
 15 O     0.00388   -0.00891   -0.00648
 16 O    -0.00388   -0.00891   -0.00648
 17 O     0.00000   -0.00463    0.04132
 18 O    -0.00000    0.01539   -0.01986
 19 Sn    0.00000   -0.01564    0.04387
 20 Sn    0.00000   -0.03492   -0.10243
 21 O    -0.03461   -0.01722    0.00731
 22 O     0.03461   -0.01722    0.00731
 23 O    -0.00000    0.02717   -0.03696
 24 O    -0.00000    0.00041    1.30642
 25 Sn    0.00000   -0.01739   -2.18383
 26 Sn    0.00000   -0.00325    1.60228
 27 O    -2.41221   -0.02038   -0.79197
 28 O     2.41221   -0.02038   -0.79197
 29 O    -0.00000    0.00726   -0.21189
 30 O    -0.00000    0.01196    0.18434
 31 Sn    0.00000   -0.04198    0.99028
 32 Sn    0.00000   -0.12366    0.39344
 33 O    -0.95761   -0.03513   -0.08868
 34 O     0.95761   -0.03513   -0.08868
 35 O     0.00000   -0.04267   -0.65364
 36 O    -0.00000    0.00764    0.03686
 37 Sn    0.00000   -0.00686   -0.01677
 38 Sn    0.00000   -0.03204   -0.00025
 39 O     0.01800    0.00241    0.01416
 40 O    -0.01800    0.00241    0.01416
 41 O     0.00000   -0.00778    0.02966
 42 O    -0.00000    0.01365   -0.04481
 43 Sn   -0.00000    0.01600    0.09374
 44 Sn    0.00000   -0.01870   -0.27999
 45 O     0.01198    0.05987    0.03305
 46 O    -0.01198    0.05987    0.03305
 47 O     0.00000   -0.00500   -0.05555
 48 O     0.00000   -0.00242    1.34668
 49 Sn   -0.00000    0.01054   -2.19246
 50 Sn    0.00000   -0.00720    1.63953
 51 O    -2.41200    0.02302   -0.78958
 52 O     2.41200    0.02302   -0.78958
 53 O    -0.00000    0.00076   -0.15870
 54 O     0.00000   -0.00711    0.13612
 55 Sn   -0.00000    0.01481    0.98304
 56 Sn   -0.00000    0.08679    0.39667
 57 O    -0.98780   -0.01411   -0.03182
 58 O     0.98780   -0.01411   -0.03182
 59 O    -0.00000    0.02168   -0.54890
 60 O     0.00000   -0.02632    0.04534
 61 Sn   -0.00000    0.02917   -0.02824
 62 Sn   -0.00000    0.02279   -0.00629
 63 O     0.00815    0.00763   -0.00061
 64 O    -0.00815    0.00763   -0.00061
 65 O     0.00000   -0.01309   -0.00524
 66 O     0.00000   -0.02487   -0.03714
 67 Sn    0.00000   -0.01355    0.06351
 68 Sn   -0.00000    0.07148    0.03318
 69 O    -0.02963   -0.06255    0.05535
 70 O     0.02963   -0.06255    0.05535
 71 O     0.00000   -0.01169   -0.03218
 72 O     0.00000   -0.03156    0.18951
 73 N     0.00000   -0.18630    0.45139
 74 N    -0.00000    0.20837   -0.38436

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  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    1.670547   24.423681    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.323929   27.921431    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.848501   28.923760    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:29:57  -3.92   +inf  -453.122519    3      1      
iter:   2  17:33:13  -4.56  -3.62  -453.141313    4      1      
iter:   3  17:36:29  -5.01  -3.40  -453.126907    4      1      
iter:   4  17:39:46  -5.36  -3.95  -453.125897    3      1      
iter:   5  17:43:02  -5.20  -4.38  -453.124789    3      1      
iter:   6  17:46:17  -6.10  -4.26  -453.125367    3      1      
iter:   7  17:49:33  -6.40  -4.64  -453.125426    3      1      
iter:   8  17:52:50  -6.41  -4.86  -453.125623    3      1      
iter:   9  17:56:06  -6.68  -4.87  -453.125538    3      1      
iter:  10  17:59:22  -6.92  -4.95  -453.125582    3      1      
iter:  11  18:02:38  -7.18  -5.00  -453.125592    3      1      
iter:  12  18:05:55  -7.37  -5.05  -453.125477    2      1      
iter:  13  18:09:09  -8.15  -5.25  -453.125510    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816269, -26.293923, -0.996175) |e|*Ang

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

Kinetic:       +810.115933
Potential:     -766.873750
External:        +0.000000
XC:            -515.426835
Entropy (-ST):   -0.557589
Local:          +19.337936
--------------------------
Free energy:   -453.404304
Extrapolated:  -453.125510

Fermi level: -7.34702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46840    0.17133
  0   319     -7.45913    0.16760
  0   320     -7.33793    0.10606
  0   321     -7.19819    0.04093

  1   318     -7.47912    0.35082
  1   319     -7.46285    0.33823
  1   320     -7.33785    0.21204
  1   321     -6.86161    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34212
  1 Sn   -0.00000    0.00682   -2.22369
  2 Sn   -0.00000    0.01059    1.65296
  3 O    -2.38991   -0.00256   -0.77441
  4 O     2.38991   -0.00256   -0.77441
  5 O     0.00000   -0.00892   -0.17492
  6 O     0.00000   -0.00469    0.11849
  7 Sn   -0.00000    0.02831    0.97969
  8 Sn   -0.00000    0.02305    0.62202
  9 O    -0.90320    0.02995   -0.07942
 10 O     0.90320    0.02995   -0.07942
 11 O     0.00000   -0.01654   -0.44850
 12 O     0.00000   -0.00337   -0.00025
 13 Sn    0.00000   -0.00143   -0.00242
 14 Sn    0.00000   -0.00083   -0.01913
 15 O     0.00386   -0.00891   -0.00641
 16 O    -0.00386   -0.00891   -0.00641
 17 O     0.00000   -0.00466    0.04141
 18 O    -0.00000    0.01539   -0.02008
 19 Sn    0.00000   -0.01537    0.04454
 20 Sn    0.00000   -0.03483   -0.11570
 21 O    -0.03370   -0.01831    0.00609
 22 O     0.03370   -0.01831    0.00609
 23 O    -0.00000    0.02724   -0.03641
 24 O    -0.00000    0.00041    1.30615
 25 Sn    0.00000   -0.01739   -2.18462
 26 Sn    0.00000   -0.00325    1.60158
 27 O    -2.41221   -0.02038   -0.79205
 28 O     2.41221   -0.02038   -0.79205
 29 O    -0.00000    0.00726   -0.21174
 30 O    -0.00000    0.01196    0.18461
 31 Sn    0.00000   -0.04199    0.99014
 32 Sn    0.00000   -0.12366    0.39340
 33 O    -0.95759   -0.03513   -0.08850
 34 O     0.95759   -0.03513   -0.08850
 35 O     0.00000   -0.04267   -0.65343
 36 O    -0.00000    0.00763    0.03698
 37 Sn    0.00000   -0.00682   -0.01678
 38 Sn    0.00000   -0.03203   -0.00033
 39 O     0.01799    0.00239    0.01422
 40 O    -0.01799    0.00239    0.01422
 41 O     0.00000   -0.00773    0.02949
 42 O    -0.00000    0.01375   -0.04502
 43 Sn   -0.00000    0.01570    0.09423
 44 Sn    0.00000   -0.01918   -0.27871
 45 O     0.01214    0.06025    0.03267
 46 O    -0.01214    0.06025    0.03267
 47 O     0.00000   -0.00501   -0.05491
 48 O     0.00000   -0.00243    1.34642
 49 Sn   -0.00000    0.01054   -2.19325
 50 Sn    0.00000   -0.00720    1.63883
 51 O    -2.41199    0.02302   -0.78966
 52 O     2.41199    0.02302   -0.78966
 53 O    -0.00000    0.00077   -0.15853
 54 O     0.00000   -0.00712    0.13640
 55 Sn   -0.00000    0.01481    0.98291
 56 Sn   -0.00000    0.08679    0.39663
 57 O    -0.98777   -0.01410   -0.03163
 58 O     0.98777   -0.01410   -0.03163
 59 O    -0.00000    0.02168   -0.54869
 60 O     0.00000   -0.02631    0.04546
 61 Sn   -0.00000    0.02914   -0.02832
 62 Sn   -0.00000    0.02278   -0.00645
 63 O     0.00814    0.00765   -0.00057
 64 O    -0.00814    0.00765   -0.00057
 65 O     0.00000   -0.01311   -0.00541
 66 O     0.00000   -0.02496   -0.03737
 67 Sn    0.00000   -0.01355    0.06384
 68 Sn   -0.00000    0.07210    0.03474
 69 O    -0.02954   -0.06254    0.05507
 70 O     0.02954   -0.06254    0.05507
 71 O     0.00000   -0.01175   -0.03163
 72 O     0.00000   -0.03507    0.20223
 73 N     0.00000   -0.26061    0.56222
 74 N    -0.00000    0.28199   -0.50906

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  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    1.669198   24.422011    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.323912   27.925638    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.844937   28.926817    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:25:30  -4.02   +inf  -453.129300    3      1      
iter:   2  18:28:46  -4.70  -3.79  -453.118540    4      1      
iter:   3  18:32:03  -5.13  -3.46  -453.125234    3      1      
iter:   4  18:35:19  -5.66  -4.40  -453.124659    3      1      
iter:   5  18:38:35  -5.40  -4.44  -453.124943    3      1      
iter:   6  18:41:51  -6.33  -4.67  -453.125020    2      1      
iter:   7  18:45:06  -6.73  -4.91  -453.124970    2      1      
iter:   8  18:48:21  -6.47  -5.05  -453.124848    3      1      
iter:   9  18:51:38  -7.11  -5.02  -453.124843    2      1      
iter:  10  18:54:54  -7.52  -5.09  -453.124950    2      1      

Converged after 10 iterations.

Dipole moment: (-61.816216, -26.293437, -0.996562) |e|*Ang

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

Kinetic:       +810.122069
Potential:     -766.880383
External:        +0.000000
XC:            -515.425310
Entropy (-ST):   -0.557648
Local:          +19.337498
--------------------------
Free energy:   -453.403774
Extrapolated:  -453.124950

Fermi level: -7.34729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46857    0.17129
  0   319     -7.45938    0.16759
  0   320     -7.33825    0.10609
  0   321     -7.19845    0.04092

  1   318     -7.47932    0.35077
  1   319     -7.46311    0.33823
  1   320     -7.33818    0.21210
  1   321     -6.86189    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34174
  1 Sn   -0.00000    0.00682   -2.22352
  2 Sn   -0.00000    0.01059    1.65272
  3 O    -2.38994   -0.00256   -0.77451
  4 O     2.38994   -0.00256   -0.77451
  5 O     0.00000   -0.00892   -0.17500
  6 O     0.00000   -0.00469    0.11830
  7 Sn   -0.00000    0.02831    0.97984
  8 Sn   -0.00000    0.02305    0.62221
  9 O    -0.90320    0.02995   -0.07958
 10 O     0.90320    0.02995   -0.07958
 11 O     0.00000   -0.01654   -0.44870
 12 O     0.00000   -0.00337   -0.00042
 13 Sn    0.00000   -0.00145   -0.00220
 14 Sn    0.00000   -0.00082   -0.01900
 15 O     0.00381   -0.00895   -0.00649
 16 O    -0.00381   -0.00895   -0.00649
 17 O     0.00000   -0.00466    0.04116
 18 O    -0.00000    0.01538   -0.01990
 19 Sn    0.00000   -0.01574    0.04445
 20 Sn    0.00000   -0.03445   -0.14194
 21 O    -0.03153   -0.02087    0.00499
 22 O     0.03153   -0.02087    0.00499
 23 O    -0.00000    0.02745   -0.03581
 24 O    -0.00000    0.00041    1.30578
 25 Sn    0.00000   -0.01739   -2.18445
 26 Sn    0.00000   -0.00325    1.60135
 27 O    -2.41223   -0.02038   -0.79215
 28 O     2.41223   -0.02038   -0.79215
 29 O    -0.00000    0.00726   -0.21181
 30 O    -0.00000    0.01196    0.18444
 31 Sn    0.00000   -0.04198    0.99027
 32 Sn    0.00000   -0.12367    0.39359
 33 O    -0.95759   -0.03513   -0.08866
 34 O     0.95759   -0.03513   -0.08866
 35 O     0.00000   -0.04266   -0.65363
 36 O    -0.00000    0.00764    0.03678
 37 Sn    0.00000   -0.00682   -0.01649
 38 Sn    0.00000   -0.03209   -0.00012
 39 O     0.01793    0.00242    0.01413
 40 O    -0.01793    0.00242    0.01413
 41 O     0.00000   -0.00765    0.02929
 42 O    -0.00000    0.01386   -0.04475
 43 Sn   -0.00000    0.01611    0.09419
 44 Sn    0.00000   -0.01951   -0.27834
 45 O     0.01315    0.06203    0.03290
 46 O    -0.01315    0.06203    0.03290
 47 O     0.00000   -0.00492   -0.05471
 48 O     0.00000   -0.00243    1.34604
 49 Sn   -0.00000    0.01054   -2.19309
 50 Sn    0.00000   -0.00720    1.63860
 51 O    -2.41202    0.02302   -0.78976
 52 O     2.41202    0.02302   -0.78976
 53 O    -0.00000    0.00077   -0.15862
 54 O     0.00000   -0.00711    0.13622
 55 Sn   -0.00000    0.01481    0.98302
 56 Sn   -0.00000    0.08680    0.39682
 57 O    -0.98777   -0.01411   -0.03180
 58 O     0.98777   -0.01411   -0.03180
 59 O    -0.00000    0.02168   -0.54889
 60 O     0.00000   -0.02632    0.04527
 61 Sn   -0.00000    0.02914   -0.02809
 62 Sn   -0.00000    0.02283   -0.00635
 63 O     0.00806    0.00766   -0.00062
 64 O    -0.00806    0.00766   -0.00062
 65 O     0.00000   -0.01317   -0.00564
 66 O     0.00000   -0.02505   -0.03716
 67 Sn    0.00000   -0.01366    0.06397
 68 Sn   -0.00000    0.07238    0.03522
 69 O    -0.02955   -0.06263    0.05547
 70 O     0.02955   -0.06263    0.05547
 71 O     0.00000   -0.01203   -0.03143
 72 O     0.00000   -0.03831    0.23292
 73 N     0.00000   -0.30718    0.63991
 74 N    -0.00000    0.33513   -0.59363

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  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    1.667718   24.420530    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.323984   27.930073    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.841566   28.930007    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -4.01   +inf  -453.126513    3      1      
iter:   2  19:21:00  -4.80  -3.98  -453.120442    3      1      
iter:   3  19:24:16  -5.30  -3.72  -453.124293    3      1      
iter:   4  19:27:33  -5.66  -4.38  -453.124567    2      1      
iter:   5  19:30:49  -5.38  -4.49  -453.124373    3      1      
iter:   6  19:34:06  -6.36  -4.83  -453.124433    2      1      
iter:   7  19:37:23  -6.56  -4.94  -453.124360    2      1      
iter:   8  19:40:39  -6.59  -5.00  -453.124427    3      1      
iter:   9  19:43:55  -7.01  -5.06  -453.124292    2      1      
iter:  10  19:47:12  -7.26  -5.04  -453.124345    2      1      
iter:  11  19:50:28  -7.93  -5.18  -453.124427    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816149, -26.292907, -0.997039) |e|*Ang

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

Kinetic:       +810.144586
Potential:     -766.901279
External:        +0.000000
XC:            -515.426327
Entropy (-ST):   -0.557678
Local:          +19.337432
--------------------------
Free energy:   -453.403266
Extrapolated:  -453.124427

Fermi level: -7.34736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46845    0.17121
  0   319     -7.45950    0.16761
  0   320     -7.33831    0.10609
  0   321     -7.19872    0.04099

  1   318     -7.47917    0.35061
  1   319     -7.46324    0.33828
  1   320     -7.33823    0.21209
  1   321     -6.86217    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34209
  1 Sn   -0.00000    0.00681   -2.22324
  2 Sn   -0.00000    0.01059    1.65316
  3 O    -2.38991   -0.00256   -0.77442
  4 O     2.38991   -0.00256   -0.77442
  5 O     0.00000   -0.00892   -0.17505
  6 O     0.00000   -0.00469    0.11825
  7 Sn   -0.00000    0.02831    0.97990
  8 Sn   -0.00000    0.02305    0.62226
  9 O    -0.90319    0.02995   -0.07962
 10 O     0.90319    0.02995   -0.07962
 11 O     0.00000   -0.01654   -0.44874
 12 O     0.00000   -0.00337   -0.00050
 13 Sn    0.00000   -0.00146   -0.00205
 14 Sn    0.00000   -0.00081   -0.01902
 15 O     0.00377   -0.00895   -0.00659
 16 O    -0.00377   -0.00895   -0.00659
 17 O     0.00000   -0.00467    0.04083
 18 O    -0.00000    0.01540   -0.02030
 19 Sn    0.00000   -0.01602    0.04423
 20 Sn    0.00000   -0.03395   -0.16351
 21 O    -0.02996   -0.02294    0.00351
 22 O     0.02996   -0.02294    0.00351
 23 O    -0.00000    0.02757   -0.03581
 24 O    -0.00000    0.00041    1.30613
 25 Sn    0.00000   -0.01739   -2.18417
 26 Sn    0.00000   -0.00325    1.60179
 27 O    -2.41221   -0.02038   -0.79207
 28 O     2.41221   -0.02038   -0.79207
 29 O    -0.00000    0.00726   -0.21185
 30 O    -0.00000    0.01196    0.18439
 31 Sn    0.00000   -0.04198    0.99033
 32 Sn    0.00000   -0.12366    0.39364
 33 O    -0.95757   -0.03514   -0.08870
 34 O     0.95757   -0.03514   -0.08870
 35 O     0.00000   -0.04266   -0.65366
 36 O    -0.00000    0.00764    0.03666
 37 Sn    0.00000   -0.00679   -0.01631
 38 Sn    0.00000   -0.03208   -0.00008
 39 O     0.01790    0.00241    0.01403
 40 O    -0.01790    0.00241    0.01403
 41 O     0.00000   -0.00757    0.02895
 42 O    -0.00000    0.01395   -0.04503
 43 Sn   -0.00000    0.01640    0.09387
 44 Sn    0.00000   -0.01995   -0.27827
 45 O     0.01364    0.06325    0.03262
 46 O    -0.01364    0.06325    0.03262
 47 O     0.00000   -0.00489   -0.05466
 48 O     0.00000   -0.00243    1.34639
 49 Sn   -0.00000    0.01054   -2.19280
 50 Sn    0.00000   -0.00720    1.63904
 51 O    -2.41199    0.02302   -0.78967
 52 O     2.41199    0.02302   -0.78967
 53 O    -0.00000    0.00077   -0.15866
 54 O     0.00000   -0.00711    0.13617
 55 Sn   -0.00000    0.01480    0.98309
 56 Sn   -0.00000    0.08679    0.39687
 57 O    -0.98776   -0.01410   -0.03184
 58 O     0.98776   -0.01410   -0.03184
 59 O    -0.00000    0.02168   -0.54892
 60 O     0.00000   -0.02632    0.04516
 61 Sn   -0.00000    0.02913   -0.02782
 62 Sn   -0.00000    0.02282   -0.00643
 63 O     0.00803    0.00767   -0.00069
 64 O    -0.00803    0.00767   -0.00069
 65 O     0.00000   -0.01324   -0.00601
 66 O     0.00000   -0.02513   -0.03748
 67 Sn    0.00000   -0.01374    0.06378
 68 Sn   -0.00000    0.07284    0.03556
 69 O    -0.02943   -0.06268    0.05540
 70 O     0.02943   -0.06268    0.05540
 71 O     0.00000   -0.01218   -0.03138
 72 O     0.00000   -0.03924    0.25920
 73 N     0.00000   -0.33769    0.69511
 74 N    -0.00000    0.36522   -0.65028

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  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    1.666339   24.418290    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.324001   27.935178    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.838022   28.934199    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:13:12  -3.88   +inf  -453.124283    3      1      
iter:   2  20:16:28  -4.74  -4.01  -453.121985    3      1      
iter:   3  20:19:44  -5.28  -4.01  -453.123924    3      1      
iter:   4  20:23:00  -5.65  -4.29  -453.122656    3      1      
iter:   5  20:26:15  -5.28  -4.28  -453.123443    3      1      
iter:   6  20:29:31  -6.31  -4.68  -453.123347    2      1      
iter:   7  20:32:47  -6.32  -4.82  -453.123213    3      1      
iter:   8  20:36:03  -6.26  -4.94  -453.123185    3      1      
iter:   9  20:39:19  -6.95  -4.99  -453.123238    2      1      
iter:  10  20:42:33  -7.32  -5.01  -453.123141    2      1      
iter:  11  20:45:50  -7.81  -5.09  -453.123193    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816055, -26.292363, -0.996160) |e|*Ang

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

Kinetic:       +810.136331
Potential:     -766.895876
External:        +0.000000
XC:            -515.421239
Entropy (-ST):   -0.557996
Local:          +19.336589
--------------------------
Free energy:   -453.402191
Extrapolated:  -453.123193

Fermi level: -7.34725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46821    0.17116
  0   319     -7.45959    0.16769
  0   320     -7.33841    0.10620
  0   321     -7.19810    0.04082

  1   318     -7.47897    0.35054
  1   319     -7.46335    0.33845
  1   320     -7.33833    0.21232
  1   321     -6.86155    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34143
  1 Sn   -0.00000    0.00681   -2.22346
  2 Sn   -0.00000    0.01059    1.65270
  3 O    -2.39005   -0.00256   -0.77478
  4 O     2.39005   -0.00256   -0.77478
  5 O     0.00000   -0.00892   -0.17513
  6 O     0.00000   -0.00469    0.11820
  7 Sn   -0.00000    0.02832    0.97978
  8 Sn   -0.00000    0.02305    0.62228
  9 O    -0.90317    0.02995   -0.07969
 10 O     0.90317    0.02995   -0.07969
 11 O     0.00000   -0.01655   -0.44877
 12 O     0.00000   -0.00338   -0.00054
 13 Sn    0.00000   -0.00152   -0.00194
 14 Sn    0.00000   -0.00079   -0.01900
 15 O     0.00371   -0.00898   -0.00666
 16 O    -0.00371   -0.00898   -0.00666
 17 O     0.00000   -0.00471    0.04094
 18 O    -0.00000    0.01538   -0.02023
 19 Sn    0.00000   -0.01591    0.04420
 20 Sn    0.00000   -0.03481   -0.19767
 21 O    -0.02791   -0.02560    0.00163
 22 O     0.02791   -0.02560    0.00163
 23 O    -0.00000    0.02760   -0.03558
 24 O    -0.00000    0.00041    1.30547
 25 Sn    0.00000   -0.01739   -2.18439
 26 Sn    0.00000   -0.00325    1.60133
 27 O    -2.41235   -0.02038   -0.79243
 28 O     2.41235   -0.02038   -0.79243
 29 O    -0.00000    0.00726   -0.21195
 30 O    -0.00000    0.01196    0.18433
 31 Sn    0.00000   -0.04198    0.99022
 32 Sn    0.00000   -0.12367    0.39367
 33 O    -0.95756   -0.03513   -0.08876
 34 O     0.95756   -0.03513   -0.08876
 35 O     0.00000   -0.04265   -0.65369
 36 O    -0.00000    0.00765    0.03661
 37 Sn    0.00000   -0.00671   -0.01619
 38 Sn    0.00000   -0.03213   -0.00009
 39 O     0.01785    0.00242    0.01396
 40 O    -0.01785    0.00242    0.01396
 41 O     0.00000   -0.00748    0.02871
 42 O    -0.00000    0.01412   -0.04497
 43 Sn   -0.00000    0.01636    0.09348
 44 Sn    0.00000   -0.02049   -0.27809
 45 O     0.01497    0.06515    0.03157
 46 O    -0.01497    0.06515    0.03157
 47 O     0.00000   -0.00474   -0.05406
 48 O     0.00000   -0.00244    1.34573
 49 Sn   -0.00000    0.01054   -2.19302
 50 Sn    0.00000   -0.00720    1.63857
 51 O    -2.41213    0.02302   -0.79003
 52 O     2.41213    0.02302   -0.79003
 53 O    -0.00000    0.00077   -0.15874
 54 O     0.00000   -0.00711    0.13612
 55 Sn   -0.00000    0.01480    0.98296
 56 Sn   -0.00000    0.08679    0.39690
 57 O    -0.98774   -0.01410   -0.03190
 58 O     0.98774   -0.01410   -0.03190
 59 O    -0.00000    0.02167   -0.54894
 60 O     0.00000   -0.02632    0.04511
 61 Sn   -0.00000    0.02910   -0.02782
 62 Sn   -0.00000    0.02284   -0.00651
 63 O     0.00797    0.00769   -0.00073
 64 O    -0.00797    0.00769   -0.00073
 65 O     0.00000   -0.01330   -0.00627
 66 O     0.00000   -0.02529   -0.03749
 67 Sn    0.00000   -0.01381    0.06359
 68 Sn   -0.00000    0.07380    0.03644
 69 O    -0.02929   -0.06270    0.05534
 70 O     0.02929   -0.06270    0.05534
 71 O     0.00000   -0.01240   -0.03085
 72 O     0.00000   -0.03959    0.30665
 73 N     0.00000   -0.37007    0.77341
 74 N    -0.00000    0.39755   -0.74729

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  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    1.665135   24.416074    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.323947   27.940579    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.834431   28.938494    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:08:53  -3.85   +inf  -453.131865    4      1      
iter:   2  21:12:09  -4.40  -3.53  -453.115492    4      1      
iter:   3  21:15:25  -4.76  -3.16  -453.122533    4      1      
iter:   4  21:18:41  -5.43  -4.24  -453.121823    3      1      
iter:   5  21:21:56  -5.30  -4.32  -453.121612    3      1      
iter:   6  21:25:12  -5.72  -4.21  -453.122101    2      1      
iter:   7  21:28:28  -6.30  -4.63  -453.122212    2      1      
iter:   8  21:31:43  -6.66  -4.88  -453.122338    3      1      
iter:   9  21:35:00  -6.42  -4.88  -453.122010    3      1      
iter:  10  21:38:16  -6.92  -4.95  -453.122044    2      1      
iter:  11  21:41:30  -7.56  -5.02  -453.122074    2      1      

Converged after 11 iterations.

Dipole moment: (-61.815968, -26.291720, -0.996674) |e|*Ang

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

Kinetic:       +810.160494
Potential:     -766.917419
External:        +0.000000
XC:            -515.422330
Entropy (-ST):   -0.558159
Local:          +19.336260
--------------------------
Free energy:   -453.401154
Extrapolated:  -453.122074

Fermi level: -7.34754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46822    0.17105
  0   319     -7.45997    0.16773
  0   320     -7.33882    0.10627
  0   321     -7.19849    0.04086

  1   318     -7.47901    0.35036
  1   319     -7.46375    0.33854
  1   320     -7.33874    0.21246
  1   321     -6.86198    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34143
  1 Sn   -0.00000    0.00682   -2.22332
  2 Sn   -0.00000    0.01059    1.65298
  3 O    -2.38992   -0.00256   -0.77436
  4 O     2.38992   -0.00256   -0.77436
  5 O     0.00000   -0.00892   -0.17483
  6 O     0.00000   -0.00469    0.11826
  7 Sn   -0.00000    0.02832    0.98018
  8 Sn   -0.00000    0.02305    0.62258
  9 O    -0.90316    0.02994   -0.07952
 10 O     0.90316    0.02994   -0.07952
 11 O     0.00000   -0.01655   -0.44878
 12 O     0.00000   -0.00338   -0.00060
 13 Sn    0.00000   -0.00153   -0.00149
 14 Sn    0.00000   -0.00078   -0.01869
 15 O     0.00361   -0.00901   -0.00653
 16 O    -0.00361   -0.00901   -0.00653
 17 O     0.00000   -0.00469    0.04062
 18 O    -0.00000    0.01541   -0.02000
 19 Sn    0.00000   -0.01623    0.04399
 20 Sn    0.00000   -0.03508   -0.23144
 21 O    -0.02551   -0.02849    0.00047
 22 O     0.02551   -0.02849    0.00047
 23 O    -0.00000    0.02771   -0.03470
 24 O    -0.00000    0.00041    1.30548
 25 Sn    0.00000   -0.01739   -2.18425
 26 Sn    0.00000   -0.00325    1.60162
 27 O    -2.41222   -0.02038   -0.79200
 28 O     2.41222   -0.02038   -0.79200
 29 O    -0.00000    0.00726   -0.21165
 30 O    -0.00000    0.01196    0.18441
 31 Sn    0.00000   -0.04198    0.99062
 32 Sn    0.00000   -0.12367    0.39398
 33 O    -0.95755   -0.03513   -0.08861
 34 O     0.95755   -0.03513   -0.08861
 35 O     0.00000   -0.04265   -0.65369
 36 O    -0.00000    0.00766    0.03655
 37 Sn    0.00000   -0.00670   -0.01571
 38 Sn    0.00000   -0.03219    0.00021
 39 O     0.01776    0.00245    0.01408
 40 O    -0.01776    0.00245    0.01408
 41 O     0.00000   -0.00735    0.02855
 42 O    -0.00000    0.01430   -0.04459
 43 Sn   -0.00000    0.01675    0.09312
 44 Sn    0.00000   -0.02099   -0.27805
 45 O     0.01655    0.06744    0.03133
 46 O    -0.01655    0.06744    0.03133
 47 O     0.00000   -0.00460   -0.05346
 48 O     0.00000   -0.00242    1.34574
 49 Sn   -0.00000    0.01055   -2.19288
 50 Sn    0.00000   -0.00720    1.63886
 51 O    -2.41201    0.02302   -0.78961
 52 O     2.41201    0.02302   -0.78961
 53 O    -0.00000    0.00077   -0.15845
 54 O     0.00000   -0.00711    0.13620
 55 Sn   -0.00000    0.01480    0.98333
 56 Sn   -0.00000    0.08680    0.39720
 57 O    -0.98773   -0.01410   -0.03175
 58 O     0.98773   -0.01410   -0.03175
 59 O    -0.00000    0.02167   -0.54895
 60 O     0.00000   -0.02633    0.04505
 61 Sn   -0.00000    0.02910   -0.02739
 62 Sn   -0.00000    0.02289   -0.00629
 63 O     0.00786    0.00770   -0.00058
 64 O    -0.00786    0.00770   -0.00058
 65 O     0.00000   -0.01343   -0.00646
 66 O     0.00000   -0.02546   -0.03719
 67 Sn    0.00000   -0.01389    0.06343
 68 Sn   -0.00000    0.07446    0.03684
 69 O    -0.02910   -0.06276    0.05569
 70 O     0.02910   -0.06276    0.05569
 71 O     0.00000   -0.01267   -0.03020
 72 O     0.00000   -0.03651    0.36161
 73 N     0.00000   -0.39736    0.83437
 74 N    -0.00000    0.40191   -0.80245

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  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    1.663616   24.414028    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.324346   27.945763    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.830875   28.942873    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  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  -3.85   +inf  -453.127014    4      1      
iter:   2  22:04:32  -4.51  -3.66  -453.113382    4      1      
iter:   3  22:07:49  -4.92  -3.32  -453.121170    4      1      
iter:   4  22:11:03  -5.47  -4.21  -453.120368    3      1      
iter:   5  22:14:20  -5.20  -4.29  -453.120304    3      1      
iter:   6  22:17:36  -6.13  -4.40  -453.120595    3      1      
iter:   7  22:20:50  -6.43  -4.74  -453.120581    3      1      
iter:   8  22:24:06  -6.26  -4.90  -453.120584    3      1      
iter:   9  22:27:22  -6.67  -4.87  -453.120437    3      1      
iter:  10  22:30:38  -6.74  -4.93  -453.120526    3      1      
iter:  11  22:33:53  -7.33  -5.02  -453.120494    2      1      
iter:  12  22:37:10  -7.57  -5.12  -453.120495    2      1      

Converged after 12 iterations.

Dipole moment: (-61.815859, -26.290879, -0.996018) |e|*Ang

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

Kinetic:       +810.109469
Potential:     -766.880010
External:        +0.000000
XC:            -515.406418
Entropy (-ST):   -0.558228
Local:          +19.335578
--------------------------
Free energy:   -453.399609
Extrapolated:  -453.120495

Fermi level: -7.34692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46746    0.17100
  0   319     -7.45943    0.16776
  0   320     -7.33821    0.10628
  0   321     -7.19788    0.04086

  1   318     -7.47822    0.35023
  1   319     -7.46322    0.33862
  1   320     -7.33814    0.21247
  1   321     -6.86135    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34181
  1 Sn   -0.00000    0.00681   -2.22314
  2 Sn   -0.00000    0.01059    1.65340
  3 O    -2.38993   -0.00256   -0.77447
  4 O     2.38993   -0.00256   -0.77447
  5 O     0.00000   -0.00893   -0.17519
  6 O     0.00000   -0.00469    0.11815
  7 Sn   -0.00000    0.02833    0.97995
  8 Sn   -0.00000    0.02305    0.62247
  9 O    -0.90316    0.02995   -0.07968
 10 O     0.90316    0.02995   -0.07968
 11 O     0.00000   -0.01655   -0.44885
 12 O     0.00000   -0.00339   -0.00071
 13 Sn    0.00000   -0.00168   -0.00120
 14 Sn    0.00000   -0.00077   -0.01868
 15 O     0.00360   -0.00895   -0.00667
 16 O    -0.00360   -0.00895   -0.00667
 17 O     0.00000   -0.00478    0.04105
 18 O    -0.00000    0.01540   -0.02036
 19 Sn    0.00000   -0.01520    0.04390
 20 Sn    0.00000   -0.03579   -0.25704
 21 O    -0.02473   -0.02976   -0.00118
 22 O     0.02473   -0.02976   -0.00118
 23 O    -0.00000    0.02762   -0.03588
 24 O    -0.00000    0.00041    1.30585
 25 Sn    0.00000   -0.01739   -2.18407
 26 Sn    0.00000   -0.00325    1.60202
 27 O    -2.41223   -0.02038   -0.79211
 28 O     2.41223   -0.02038   -0.79211
 29 O    -0.00000    0.00726   -0.21201
 30 O    -0.00000    0.01196    0.18427
 31 Sn    0.00000   -0.04200    0.99040
 32 Sn    0.00000   -0.12367    0.39390
 33 O    -0.95755   -0.03513   -0.08876
 34 O     0.95755   -0.03513   -0.08876
 35 O     0.00000   -0.04265   -0.65375
 36 O    -0.00000    0.00764    0.03643
 37 Sn    0.00000   -0.00651   -0.01549
 38 Sn    0.00000   -0.03215    0.00010
 39 O     0.01775    0.00237    0.01393
 40 O    -0.01775    0.00237    0.01393
 41 O     0.00000   -0.00735    0.02803
 42 O    -0.00000    0.01449   -0.04530
 43 Sn   -0.00000    0.01566    0.09245
 44 Sn    0.00000   -0.02223   -0.27859
 45 O     0.01669    0.06776    0.03051
 46 O    -0.01669    0.06776    0.03051
 47 O     0.00000   -0.00452   -0.05353
 48 O     0.00000   -0.00245    1.34612
 49 Sn   -0.00000    0.01054   -2.19270
 50 Sn    0.00000   -0.00721    1.63927
 51 O    -2.41202    0.02302   -0.78972
 52 O     2.41202    0.02302   -0.78972
 53 O    -0.00000    0.00077   -0.15881
 54 O     0.00000   -0.00711    0.13607
 55 Sn   -0.00000    0.01480    0.98316
 56 Sn   -0.00000    0.08679    0.39712
 57 O    -0.98773   -0.01410   -0.03189
 58 O     0.98773   -0.01410   -0.03189
 59 O    -0.00000    0.02168   -0.54900
 60 O     0.00000   -0.02630    0.04493
 61 Sn   -0.00000    0.02905   -0.02732
 62 Sn   -0.00000    0.02284   -0.00648
 63 O     0.00786    0.00772   -0.00076
 64 O    -0.00786    0.00772   -0.00076
 65 O     0.00000   -0.01334   -0.00695
 66 O     0.00000   -0.02564   -0.03787
 67 Sn    0.00000   -0.01382    0.06260
 68 Sn   -0.00000    0.07618    0.03726
 69 O    -0.02874   -0.06264    0.05504
 70 O     0.02874   -0.06264    0.05504
 71 O     0.00000   -0.01272   -0.03035
 72 O     0.00000   -0.03607    0.39934
 73 N     0.00000   -0.45273    0.91846
 74 N    -0.00000    0.44505   -0.91850

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  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    1.662979   24.411384    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.323962   27.951685    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.827599   28.947829    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:46  -3.80   +inf  -453.129426    4      1      
iter:   2  23:00:03  -4.34  -3.49  -453.112459    4      1      
iter:   3  23:03:19  -4.66  -3.14  -453.119775    4      1      
iter:   4  23:06:35  -5.42  -4.08  -453.118764    3      1      
iter:   5  23:09:51  -5.20  -4.37  -453.118519    3      1      
