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

User:   hao@node488.cluster
Date:   Fri Dec  3 21:10:23 2021
Arch:   x86_64
Pid:    2384
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: 163.41 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                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.647593   24.431309    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.731326   26.836966    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.139864   27.773006    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:14:10  +1.06   +inf  -527.086795    2      1      
iter:   2  21:17:07  -0.11  -0.88  -506.541687    4      1      
iter:   3  21:20:05  -0.11  -0.94  -480.804152    33     1      
iter:   4  21:23:02  +0.04  -1.04  -459.164805    31     1      
iter:   5  21:25:59  -0.91  -1.25  -455.787714    34     1      
iter:   6  21:28:56  -0.98  -1.30  -455.067692    3      1      
iter:   7  21:31:53  -1.26  -1.33  -453.589036    35     1      
iter:   8  21:34:51  -1.43  -1.41  -454.063181    4      1      
iter:   9  21:37:47  -2.46  -1.45  -453.205275    33     1      
iter:  10  21:40:45  -1.78  -1.47  -453.357900    5      1      
iter:  11  21:43:42  -1.65  -1.61  -454.364885    34     1      
iter:  12  21:46:39  -1.84  -1.78  -453.482025    35     1      
iter:  13  21:49:36  -2.22  -2.00  -453.480275    4      1      
iter:  14  21:52:33  -2.42  -2.10  -453.295239    5      1      
iter:  15  21:55:30  -2.76  -2.17  -453.294961    4      1      
iter:  16  21:58:27  -2.82  -2.25  -453.263371    4      1      
iter:  17  22:01:23  -2.54  -2.30  -453.238175    4      1      
iter:  18  22:04:21  -2.71  -2.50  -453.175722    4      1      
iter:  19  22:07:18  -2.85  -2.60  -453.139837    4      1      
iter:  20  22:10:15  -3.50  -2.78  -453.146278    3      1      
iter:  21  22:13:13  -4.07  -2.88  -453.143791    2      1      
iter:  22  22:16:10  -3.92  -2.92  -453.147560    3      1      
iter:  23  22:19:07  -4.45  -3.02  -453.144758    3      1      
iter:  24  22:22:04  -4.67  -3.09  -453.143790    2      1      
iter:  25  22:25:02  -4.56  -3.15  -453.148296    3      1      
iter:  26  22:28:00  -4.48  -3.39  -453.144413    3      1      
iter:  27  22:30:57  -4.96  -3.52  -453.146750    3      1      
iter:  28  22:33:55  -5.48  -3.73  -453.146802    2      1      
iter:  29  22:36:52  -5.67  -3.76  -453.147100    3      1      
iter:  30  22:39:49  -5.61  -3.81  -453.147400    3      1      
iter:  31  22:42:47  -6.04  -3.88  -453.146839    3      1      
iter:  32  22:45:44  -6.56  -3.92  -453.146935    2      1      
iter:  33  22:48:42  -6.47  -3.96  -453.146531    2      1      
iter:  34  22:51:40  -6.14  -4.03  -453.146905    2      1      
iter:  35  22:54:38  -6.20  -4.25  -453.147074    2      1      
iter:  36  22:57:35  -6.81  -4.40  -453.146957    2      1      
iter:  37  23:00:33  -6.99  -4.42  -453.147060    2      1      
iter:  38  23:03:30  -7.31  -4.55  -453.146934    2      1      
iter:  39  23:06:28  -7.26  -4.58  -453.146979    2      1      
iter:  40  23:09:25  -7.47  -4.71  -453.146938    2      1      

Converged after 40 iterations.

Dipole moment: (-61.816010, -26.244675, -0.979708) |e|*Ang

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

Kinetic:       +810.283361
Potential:     -767.026128
External:        +0.000000
XC:            -515.479389
Entropy (-ST):   -0.557961
Local:          +19.354197
--------------------------
Free energy:   -453.425919
Extrapolated:  -453.146938

Fermi level: -7.33322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45383    0.17102
  0   319     -7.44405    0.16707
  0   320     -7.32546    0.10680
  0   321     -7.18441    0.04093

  1   318     -7.46465    0.35032
  1   319     -7.44753    0.33700
  1   320     -7.32537    0.21351
  1   321     -6.84794    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34176
  1 Sn   -0.00000    0.00681   -2.22394
  2 Sn   -0.00000    0.01059    1.65411
  3 O    -2.39220   -0.00256   -0.77568
  4 O     2.39220   -0.00256   -0.77568
  5 O     0.00000   -0.00895   -0.17581
  6 O     0.00000   -0.00472    0.11731
  7 Sn   -0.00000    0.02834    0.98041
  8 Sn   -0.00000    0.02310    0.62274
  9 O    -0.90333    0.02994   -0.07988
 10 O     0.90333    0.02994   -0.07988
 11 O     0.00000   -0.01663   -0.44943
 12 O     0.00000   -0.00352   -0.00053
 13 Sn    0.00000   -0.00085   -0.00252
 14 Sn    0.00000   -0.00039   -0.01873
 15 O     0.00364   -0.00900   -0.00652
 16 O    -0.00364   -0.00900   -0.00652
 17 O     0.00000   -0.00589    0.04013
 18 O    -0.00000    0.01431   -0.01804
 19 Sn    0.00000   -0.01460    0.04485
 20 Sn    0.00000   -0.01810   -0.01157
 21 O    -0.03245   -0.01517    0.00143
 22 O     0.03245   -0.01517    0.00143
 23 O    -0.00000    0.03044   -0.03456
 24 O    -0.00000    0.00041    1.30580
 25 Sn    0.00000   -0.01739   -2.18485
 26 Sn    0.00000   -0.00325    1.60273
 27 O    -2.41449   -0.02034   -0.79333
 28 O     2.41449   -0.02034   -0.79333
 29 O    -0.00000    0.00727   -0.21265
 30 O    -0.00000    0.01198    0.18344
 31 Sn    0.00000   -0.04199    0.99091
 32 Sn    0.00000   -0.12365    0.39433
 33 O    -0.95768   -0.03515   -0.08899
 34 O     0.95768   -0.03515   -0.08899
 35 O     0.00000   -0.04265   -0.65436
 36 O    -0.00000    0.00782    0.03621
 37 Sn    0.00000   -0.00640   -0.01570
 38 Sn    0.00000   -0.03201    0.00138
 39 O     0.01774    0.00209    0.01385
 40 O    -0.01774    0.00209    0.01385
 41 O     0.00000   -0.00778    0.02775
 42 O    -0.00000    0.01342   -0.04266
 43 Sn   -0.00000    0.01572    0.08481
 44 Sn    0.00000   -0.01265   -0.26077
 45 O    -0.00081    0.04230    0.04344
 46 O     0.00081    0.04230    0.04344
 47 O     0.00000   -0.00996   -0.05334
 48 O     0.00000   -0.00245    1.34607
 49 Sn   -0.00000    0.01054   -2.19348
 50 Sn    0.00000   -0.00721    1.63997
 51 O    -2.41429    0.02299   -0.79094
 52 O     2.41429    0.02299   -0.79094
 53 O    -0.00000    0.00078   -0.15944
 54 O     0.00000   -0.00710    0.13523
 55 Sn   -0.00000    0.01479    0.98368
 56 Sn   -0.00000    0.08671    0.39739
 57 O    -0.98789   -0.01409   -0.03212
 58 O     0.98789   -0.01409   -0.03212
 59 O    -0.00000    0.02177   -0.54958
 60 O     0.00000   -0.02636    0.04512
 61 Sn   -0.00000    0.02805   -0.02711
 62 Sn   -0.00000    0.02235   -0.00704
 63 O     0.00788    0.00807   -0.00086
 64 O    -0.00788    0.00807   -0.00086
 65 O     0.00000   -0.01147   -0.00552
 66 O     0.00000   -0.02303   -0.03653
 67 Sn    0.00000   -0.01440    0.06411
 68 Sn   -0.00000    0.06282    0.04088
 69 O    -0.02791   -0.06113    0.05010
 70 O     0.02791   -0.06113    0.05010
 71 O     0.00000   -0.01009   -0.03397
 72 O     0.00000   -0.04026    0.02793
 73 N     0.00000   -0.14850    0.30800
 74 N    -0.00000    0.21414   -0.25173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   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    1.646984   24.431710    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.728652   26.841746    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.142487   27.769841    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:24:39  -3.43   +inf  -453.236950    4      1      
iter:   2  23:27:37  -3.46  -2.85  -453.297092    6      1      
iter:   3  23:30:34  -3.79  -2.56  -453.164273    4      1      
iter:   4  23:33:31  -4.48  -3.11  -453.152755    3      1      
iter:   5  23:36:29  -4.53  -3.34  -453.147372    2      1      
iter:   6  23:39:26  -4.62  -3.53  -453.147531    4      1      
iter:   7  23:42:23  -4.47  -3.73  -453.145648    4      1      
iter:   8  23:45:20  -5.05  -3.71  -453.144740    3      1      
iter:   9  23:48:17  -4.75  -3.90  -453.143941    4      1      
iter:  10  23:51:15  -5.51  -4.06  -453.143765    3      1      
iter:  11  23:54:11  -5.65  -4.10  -453.144491    3      1      
iter:  12  23:57:09  -5.82  -4.09  -453.143950    3      1      
iter:  13  00:00:07  -5.86  -4.33  -453.144014    3      1      
iter:  14  00:03:04  -6.20  -4.40  -453.143923    3      1      
iter:  15  00:06:01  -6.33  -4.51  -453.143782    3      1      
iter:  16  00:08:58  -6.96  -4.82  -453.143702    3      1      
iter:  17  00:11:55  -7.15  -4.83  -453.143807    3      1      
iter:  18  00:14:52  -7.50  -4.88  -453.143752    3      1      

Converged after 18 iterations.

Dipole moment: (-61.816205, -26.244276, -0.983212) |e|*Ang

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

Kinetic:       +811.629262
Potential:     -768.052913
External:        +0.000000
XC:            -515.792382
Entropy (-ST):   -0.557772
Local:          +19.351167
--------------------------
Free energy:   -453.422638
Extrapolated:  -453.143752

Fermi level: -7.33591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45661    0.17106
  0   319     -7.44665    0.16703
  0   320     -7.32805    0.10675
  0   321     -7.18715    0.04095

  1   318     -7.46734    0.35032
  1   319     -7.45013    0.33693
  1   320     -7.32796    0.21339
  1   321     -6.85060    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34030
  1 Sn   -0.00000    0.00681   -2.22497
  2 Sn   -0.00000    0.01060    1.65029
  3 O    -2.39068   -0.00256   -0.77677
  4 O     2.39068   -0.00256   -0.77677
  5 O     0.00000   -0.00894   -0.17581
  6 O     0.00000   -0.00470    0.11755
  7 Sn   -0.00000    0.02832    0.97944
  8 Sn   -0.00000    0.02310    0.62233
  9 O    -0.90325    0.02993   -0.08017
 10 O     0.90325    0.02993   -0.08017
 11 O     0.00000   -0.01662   -0.44897
 12 O     0.00000   -0.00348   -0.00075
 13 Sn    0.00000   -0.00121   -0.00212
 14 Sn    0.00000   -0.00038   -0.01887
 15 O     0.00374   -0.00899   -0.00611
 16 O    -0.00374   -0.00899   -0.00611
 17 O     0.00000   -0.00587    0.04047
 18 O    -0.00000    0.01434   -0.01859
 19 Sn    0.00000   -0.01454    0.05056
 20 Sn    0.00000   -0.01781    0.00190
 21 O    -0.03200   -0.01540    0.00515
 22 O     0.03200   -0.01540    0.00515
 23 O    -0.00000    0.03103   -0.03199
 24 O    -0.00000    0.00041    1.30433
 25 Sn    0.00000   -0.01738   -2.18590
 26 Sn    0.00000   -0.00325    1.59892
 27 O    -2.41298   -0.02038   -0.79442
 28 O     2.41298   -0.02038   -0.79442
 29 O    -0.00000    0.00726   -0.21264
 30 O    -0.00000    0.01197    0.18367
 31 Sn    0.00000   -0.04197    0.98994
 32 Sn    0.00000   -0.12369    0.39387
 33 O    -0.95761   -0.03516   -0.08928
 34 O     0.95761   -0.03516   -0.08928
 35 O     0.00000   -0.04265   -0.65395
 36 O    -0.00000    0.00766    0.03611
 37 Sn    0.00000   -0.00609   -0.01532
 38 Sn    0.00000   -0.03204    0.00148
 39 O     0.01782    0.00209    0.01427
 40 O    -0.01782    0.00209    0.01427
 41 O     0.00000   -0.00779    0.02774
 42 O    -0.00000    0.01337   -0.04274
 43 Sn   -0.00000    0.01648    0.09083
 44 Sn    0.00000   -0.01266   -0.25393
 45 O    -0.00100    0.04244    0.04819
 46 O     0.00100    0.04244    0.04819
 47 O     0.00000   -0.01029   -0.05132
 48 O     0.00000   -0.00245    1.34459
 49 Sn   -0.00000    0.01053   -2.19453
 50 Sn    0.00000   -0.00721    1.63616
 51 O    -2.41276    0.02302   -0.79203
 52 O     2.41276    0.02302   -0.79203
 53 O    -0.00000    0.00078   -0.15942
 54 O     0.00000   -0.00711    0.13547
 55 Sn   -0.00000    0.01478    0.98271
 56 Sn   -0.00000    0.08676    0.39690
 57 O    -0.98780   -0.01407   -0.03242
 58 O     0.98780   -0.01407   -0.03242
 59 O    -0.00000    0.02175   -0.54915
 60 O     0.00000   -0.02623    0.04508
 61 Sn   -0.00000    0.02809   -0.02662
 62 Sn   -0.00000    0.02237   -0.00718
 63 O     0.00802    0.00808   -0.00049
 64 O    -0.00802    0.00808   -0.00049
 65 O     0.00000   -0.01152   -0.00560
 66 O     0.00000   -0.02300   -0.03683
 67 Sn    0.00000   -0.01536    0.06994
 68 Sn   -0.00000    0.06268    0.04848
 69 O    -0.02786   -0.06148    0.05426
 70 O     0.02786   -0.06148    0.05426
 71 O     0.00000   -0.01032   -0.03151
 72 O     0.00000   -0.04221    0.02154
 73 N    -0.00000    0.61847   -0.90375
 74 N     0.00000   -0.50685    0.89976

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.646235   24.432141    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.730307   26.839521    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.140545   27.774009    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:05  -3.64   +inf  -453.173367    4      1      
iter:   2  00:26:02  -3.31  -2.77  -453.446869    4      1      
iter:   3  00:28:58  -3.87  -2.53  -453.202457    34     1      
iter:   4  00:31:55  -4.10  -2.98  -453.171438    4      1      
iter:   5  00:34:52  -4.29  -3.20  -453.160916    4      1      
iter:   6  00:37:49  -4.35  -3.37  -453.150312    4      1      
iter:   7  00:40:45  -4.97  -3.88  -453.151387    3      1      
iter:   8  00:43:42  -4.83  -3.86  -453.146631    4      1      
iter:   9  00:46:39  -5.33  -3.83  -453.148930    3      1      
iter:  10  00:49:36  -5.15  -4.12  -453.147999    4      1      
iter:  11  00:52:33  -5.89  -4.21  -453.147930    3      1      
iter:  12  00:55:31  -5.56  -4.25  -453.148105    3      1      
iter:  13  00:58:28  -5.88  -4.38  -453.147832    3      1      
iter:  14  01:01:25  -6.34  -4.48  -453.147711    3      1      
iter:  15  01:04:23  -6.43  -4.58  -453.147276    3      1      
iter:  16  01:07:21  -6.53  -4.66  -453.147474    3      1      
iter:  17  01:10:18  -6.93  -4.86  -453.147592    2      1      
iter:  18  01:13:15  -7.51  -4.92  -453.147491    3      1      

Converged after 18 iterations.

Dipole moment: (-61.815998, -26.245058, -0.975743) |e|*Ang

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

Kinetic:       +810.410618
Potential:     -767.073133
External:        +0.000000
XC:            -515.550797
Entropy (-ST):   -0.557909
Local:          +19.344776
--------------------------
Free energy:   -453.426446
Extrapolated:  -453.147491

Fermi level: -7.33002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45078    0.17108
  0   319     -7.44082    0.16706
  0   320     -7.32220    0.10677
  0   321     -7.18121    0.04093

  1   318     -7.46157    0.35041
  1   319     -7.44430    0.33697
  1   320     -7.32211    0.21344
  1   321     -6.84474    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34263
  1 Sn   -0.00000    0.00682   -2.22186
  2 Sn   -0.00000    0.01059    1.65553
  3 O    -2.39027   -0.00256   -0.77346
  4 O     2.39027   -0.00256   -0.77346
  5 O     0.00000   -0.00892   -0.17464
  6 O     0.00000   -0.00469    0.11824
  7 Sn   -0.00000    0.02831    0.98023
  8 Sn   -0.00000    0.02311    0.62251
  9 O    -0.90312    0.02994   -0.07951
 10 O     0.90312    0.02994   -0.07951
 11 O     0.00000   -0.01660   -0.44901
 12 O     0.00000   -0.00349   -0.00074
 13 Sn    0.00000   -0.00118   -0.00236
 14 Sn    0.00000   -0.00039   -0.01852
 15 O     0.00373   -0.00903   -0.00651
 16 O    -0.00373   -0.00903   -0.00651
 17 O     0.00000   -0.00587    0.04050
 18 O    -0.00000    0.01435   -0.01908
 19 Sn    0.00000   -0.01369    0.04232
 20 Sn    0.00000   -0.01726   -0.00851
 21 O    -0.03184   -0.01428   -0.00073
 22 O     0.03184   -0.01428   -0.00073
 23 O    -0.00000    0.03003   -0.03777
 24 O    -0.00000    0.00041    1.30668
 25 Sn    0.00000   -0.01739   -2.18278
 26 Sn    0.00000   -0.00325    1.60416
 27 O    -2.41257   -0.02039   -0.79110
 28 O     2.41257   -0.02039   -0.79110
 29 O    -0.00000    0.00726   -0.21145
 30 O    -0.00000    0.01196    0.18434
 31 Sn    0.00000   -0.04195    0.99073
 32 Sn    0.00000   -0.12365    0.39404
 33 O    -0.95748   -0.03517   -0.08861
 34 O     0.95748   -0.03517   -0.08861
 35 O     0.00000   -0.04265   -0.65394
 36 O    -0.00000    0.00769    0.03621
 37 Sn    0.00000   -0.00606   -0.01544
 38 Sn    0.00000   -0.03206    0.00163
 39 O     0.01784    0.00208    0.01387
 40 O    -0.01784    0.00208    0.01387
 41 O     0.00000   -0.00780    0.02775
 42 O    -0.00000    0.01356   -0.04381
 43 Sn   -0.00000    0.01459    0.08187
 44 Sn    0.00000   -0.01234   -0.26435
 45 O    -0.00099    0.04034    0.04189
 46 O     0.00099    0.04034    0.04189
 47 O     0.00000   -0.00989   -0.05502
 48 O     0.00000   -0.00242    1.34694
 49 Sn   -0.00000    0.01054   -2.19141
 50 Sn    0.00000   -0.00720    1.64140
 51 O    -2.41235    0.02303   -0.78870
 52 O     2.41235    0.02303   -0.78870
 53 O    -0.00000    0.00076   -0.15824
 54 O     0.00000   -0.00711    0.13615
 55 Sn   -0.00000    0.01478    0.98353
 56 Sn   -0.00000    0.08672    0.39708
 57 O    -0.98768   -0.01406   -0.03174
 58 O     0.98768   -0.01406   -0.03174
 59 O    -0.00000    0.02175   -0.54917
 60 O     0.00000   -0.02625    0.04516
 61 Sn   -0.00000    0.02803   -0.02715
 62 Sn   -0.00000    0.02240   -0.00696
 63 O     0.00802    0.00813   -0.00091
 64 O    -0.00802    0.00813   -0.00091
 65 O     0.00000   -0.01151   -0.00557
 66 O     0.00000   -0.02321   -0.03755
 67 Sn    0.00000   -0.01412    0.06088
 68 Sn   -0.00000    0.06253    0.03705
 69 O    -0.02677   -0.06072    0.04769
 70 O     0.02677   -0.06072    0.04769
 71 O     0.00000   -0.00983   -0.03668
 72 O     0.00000   -0.03995    0.02393
 73 N    -0.00000    0.03627    0.02969
 74 N    -0.00000    0.05180   -0.00270

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.644916   24.432895    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.730677   26.839857    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.139695   27.777107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:19:23  -4.31   +inf  -453.141660    4      1      
iter:   2  01:22:20  -4.33  -3.32  -453.198699    4      1      
iter:   3  01:25:18  -4.57  -3.02  -453.153378    4      1      
iter:   4  01:28:15  -5.06  -3.58  -453.150179    3      1      
iter:   5  01:31:12  -5.12  -3.81  -453.147171    3      1      
iter:   6  01:34:09  -5.72  -4.16  -453.148151    2      1      
iter:   7  01:37:07  -5.82  -4.23  -453.147010    3      1      
iter:   8  01:40:04  -5.72  -4.48  -453.147505    3      1      
iter:   9  01:43:02  -5.98  -4.52  -453.147124    3      1      
iter:  10  01:45:59  -6.53  -4.59  -453.147227    3      1      
iter:  11  01:48:57  -6.48  -4.66  -453.147137    3      1      
iter:  12  01:51:54  -7.17  -4.81  -453.147044    2      1      
iter:  13  01:54:51  -7.27  -4.89  -453.147120    2      1      
iter:  14  01:57:49  -7.12  -4.90  -453.146932    3      1      
iter:  15  02:00:47  -7.83  -5.07  -453.146996    2      1      

Converged after 15 iterations.

Dipole moment: (-61.816097, -26.244934, -0.977322) |e|*Ang

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

Kinetic:       +809.864255
Potential:     -766.633770
External:        +0.000000
XC:            -515.443831
Entropy (-ST):   -0.557816
Local:          +19.345258
--------------------------
Free energy:   -453.425904
Extrapolated:  -453.146996

Fermi level: -7.33137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45222    0.17112
  0   319     -7.44209    0.16702
  0   320     -7.32350    0.10674
  0   321     -7.18256    0.04094

  1   318     -7.46300    0.35048
  1   319     -7.44556    0.33691
  1   320     -7.32340    0.21338
  1   321     -6.84607    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34181
  1 Sn   -0.00000    0.00682   -2.22267
  2 Sn   -0.00000    0.01060    1.65438
  3 O    -2.38992   -0.00256   -0.77415
  4 O     2.38992   -0.00256   -0.77415
  5 O     0.00000   -0.00894   -0.17503
  6 O     0.00000   -0.00470    0.11811
  7 Sn   -0.00000    0.02831    0.98000
  8 Sn   -0.00000    0.02311    0.62244
  9 O    -0.90317    0.02993   -0.07972
 10 O     0.90317    0.02993   -0.07972
 11 O     0.00000   -0.01661   -0.44901
 12 O     0.00000   -0.00350   -0.00076
 13 Sn    0.00000   -0.00113   -0.00259
 14 Sn    0.00000   -0.00036   -0.01873
 15 O     0.00374   -0.00904   -0.00655
 16 O    -0.00374   -0.00904   -0.00655
 17 O     0.00000   -0.00591    0.04042
 18 O    -0.00000    0.01433   -0.01919
 19 Sn    0.00000   -0.01384    0.04517
 20 Sn    0.00000   -0.01640    0.00530
 21 O    -0.03192   -0.01416    0.00026
 22 O     0.03192   -0.01416    0.00026
 23 O    -0.00000    0.03043   -0.03592
 24 O    -0.00000    0.00041    1.30586
 25 Sn    0.00000   -0.01738   -2.18359
 26 Sn    0.00000   -0.00325    1.60301
 27 O    -2.41221   -0.02038   -0.79179
 28 O     2.41221   -0.02038   -0.79179
 29 O    -0.00000    0.00726   -0.21185
 30 O    -0.00000    0.01196    0.18421
 31 Sn    0.00000   -0.04195    0.99051
 32 Sn    0.00000   -0.12367    0.39398
 33 O    -0.95753   -0.03517   -0.08883
 34 O     0.95753   -0.03517   -0.08883
 35 O     0.00000   -0.04265   -0.65396
 36 O    -0.00000    0.00769    0.03619
 37 Sn    0.00000   -0.00609   -0.01566
 38 Sn    0.00000   -0.03208    0.00154
 39 O     0.01785    0.00208    0.01381
 40 O    -0.01785    0.00208    0.01381
 41 O     0.00000   -0.00778    0.02774
 42 O    -0.00000    0.01351   -0.04378
 43 Sn   -0.00000    0.01497    0.08507
 44 Sn    0.00000   -0.01209   -0.26098
 45 O    -0.00216    0.03953    0.04440
 46 O     0.00216    0.03953    0.04440
 47 O     0.00000   -0.01015   -0.05362
 48 O     0.00000   -0.00245    1.34612
 49 Sn   -0.00000    0.01054   -2.19222
 50 Sn    0.00000   -0.00721    1.64025
 51 O    -2.41200    0.02303   -0.78940
 52 O     2.41200    0.02303   -0.78940
 53 O    -0.00000    0.00078   -0.15864
 54 O     0.00000   -0.00711    0.13602
 55 Sn   -0.00000    0.01478    0.98328
 56 Sn   -0.00000    0.08673    0.39701
 57 O    -0.98773   -0.01406   -0.03195
 58 O     0.98773   -0.01406   -0.03195
 59 O    -0.00000    0.02175   -0.54918
 60 O     0.00000   -0.02625    0.04516
 61 Sn   -0.00000    0.02801   -0.02731
 62 Sn   -0.00000    0.02238   -0.00720
 63 O     0.00803    0.00815   -0.00095
 64 O    -0.00803    0.00815   -0.00095
 65 O     0.00000   -0.01148   -0.00553
 66 O     0.00000   -0.02309   -0.03759
 67 Sn    0.00000   -0.01445    0.06394
 68 Sn   -0.00000    0.06231    0.04082
 69 O    -0.02714   -0.06090    0.04908
 70 O     0.02714   -0.06090    0.04908
 71 O     0.00000   -0.00998   -0.03530
 72 O     0.00000   -0.03996    0.01853
 73 N     0.00000   -0.18520    0.37572
 74 N    -0.00000    0.25256   -0.34675

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.640818   24.435171    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.730499   26.843030    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.138363   27.784433    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:19  -3.66   +inf  -453.142677    4      1      
iter:   2  02:27:15  -3.70  -3.04  -453.279539    4      1      
iter:   3  02:30:12  -4.07  -2.75  -453.163943    5      1      
iter:   4  02:33:10  -4.50  -3.25  -453.152626    4      1      
iter:   5  02:36:07  -4.62  -3.50  -453.146034    4      1      
iter:   6  02:39:03  -4.88  -3.95  -453.145211    3      1      
iter:   7  02:42:01  -5.21  -4.11  -453.144184    3      1      
iter:   8  02:44:59  -5.57  -4.12  -453.144595    3      1      
iter:   9  02:47:56  -5.58  -4.36  -453.144658    3      1      
iter:  10  02:50:53  -6.05  -4.44  -453.144604    3      1      
iter:  11  02:53:50  -6.18  -4.50  -453.144552    3      1      
iter:  12  02:56:47  -6.88  -4.61  -453.144444    2      1      
iter:  13  02:59:43  -7.12  -4.67  -453.144653    2      1      
iter:  14  03:02:41  -6.91  -4.66  -453.144495    3      1      
iter:  15  03:05:38  -7.13  -4.88  -453.144469    3      1      
iter:  16  03:08:35  -7.34  -4.99  -453.144463    3      1      
iter:  17  03:11:32  -7.69  -5.22  -453.144456    2      1      

Converged after 17 iterations.

Dipole moment: (-61.816182, -26.244809, -0.977810) |e|*Ang

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

Kinetic:       +809.109155
Potential:     -766.029225
External:        +0.000000
XC:            -515.290915
Entropy (-ST):   -0.557633
Local:          +19.345346
--------------------------
Free energy:   -453.423272
Extrapolated:  -453.144456

Fermi level: -7.33154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45252    0.17117
  0   319     -7.44217    0.16699
  0   320     -7.32353    0.10666
  0   321     -7.18283    0.04097

  1   318     -7.46327    0.35054
  1   319     -7.44563    0.33682
  1   320     -7.32344    0.21322
  1   321     -6.84631    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34254
  1 Sn   -0.00000    0.00682   -2.22244
  2 Sn   -0.00000    0.01060    1.65483
  3 O    -2.39031   -0.00256   -0.77405
  4 O     2.39031   -0.00256   -0.77405
  5 O     0.00000   -0.00893   -0.17502
  6 O     0.00000   -0.00470    0.11820
  7 Sn   -0.00000    0.02830    0.97998
  8 Sn   -0.00000    0.02311    0.62224
  9 O    -0.90318    0.02993   -0.07951
 10 O     0.90318    0.02993   -0.07951
 11 O     0.00000   -0.01662   -0.44884
 12 O     0.00000   -0.00351   -0.00053
 13 Sn    0.00000   -0.00101   -0.00283
 14 Sn    0.00000   -0.00031   -0.01881
 15 O     0.00382   -0.00906   -0.00640
 16 O    -0.00382   -0.00906   -0.00640
 17 O     0.00000   -0.00606    0.04068
 18 O    -0.00000    0.01432   -0.01878
 19 Sn    0.00000   -0.01392    0.04468
 20 Sn    0.00000   -0.01478    0.03313
 21 O    -0.03209   -0.01336   -0.00060
 22 O     0.03209   -0.01336   -0.00060
 23 O    -0.00000    0.03025   -0.03789
 24 O    -0.00000    0.00041    1.30660
 25 Sn    0.00000   -0.01738   -2.18336
 26 Sn    0.00000   -0.00325    1.60347
 27 O    -2.41261   -0.02038   -0.79170
 28 O     2.41261   -0.02038   -0.79170
 29 O    -0.00000    0.00726   -0.21185
 30 O    -0.00000    0.01196    0.18430
 31 Sn    0.00000   -0.04194    0.99050
 32 Sn    0.00000   -0.12367    0.39376
 33 O    -0.95754   -0.03517   -0.08862
 34 O     0.95754   -0.03517   -0.08862
 35 O     0.00000   -0.04265   -0.65380
 36 O    -0.00000    0.00769    0.03641
 37 Sn    0.00000   -0.00611   -0.01586
 38 Sn    0.00000   -0.03208    0.00172
 39 O     0.01794    0.00204    0.01393
 40 O    -0.01794    0.00204    0.01393
 41 O     0.00000   -0.00778    0.02826
 42 O    -0.00000    0.01335   -0.04324
 43 Sn   -0.00000    0.01517    0.08311
 44 Sn    0.00000   -0.01085   -0.26485
 45 O    -0.00487    0.03627    0.04632
 46 O     0.00487    0.03627    0.04632
 47 O     0.00000   -0.01016   -0.05562
 48 O     0.00000   -0.00245    1.34685
 49 Sn   -0.00000    0.01054   -2.19199
 50 Sn    0.00000   -0.00721    1.64071
 51 O    -2.41239    0.02303   -0.78930
 52 O     2.41239    0.02303   -0.78930
 53 O    -0.00000    0.00077   -0.15864
 54 O     0.00000   -0.00711    0.13611
 55 Sn   -0.00000    0.01478    0.98328
 56 Sn   -0.00000    0.08672    0.39677
 57 O    -0.98774   -0.01406   -0.03174
 58 O     0.98774   -0.01406   -0.03174
 59 O    -0.00000    0.02176   -0.54901
 60 O     0.00000   -0.02624    0.04541
 61 Sn   -0.00000    0.02790   -0.02747
 62 Sn   -0.00000    0.02234   -0.00740
 63 O     0.00813    0.00821   -0.00084
 64 O    -0.00813    0.00821   -0.00084
 65 O     0.00000   -0.01134   -0.00504
 66 O     0.00000   -0.02286   -0.03719
 67 Sn    0.00000   -0.01460    0.06281
 68 Sn   -0.00000    0.06175    0.03925
 69 O    -0.02721   -0.06080    0.04855
 70 O     0.02721   -0.06080    0.04855
 71 O     0.00000   -0.00983   -0.03706
 72 O     0.00000   -0.04045   -0.00598
 73 N     0.00000   -0.47067    0.82636
 74 N    -0.00000    0.52179   -0.82872

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.635949   24.437560    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.729222   26.848412    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.137658   27.791057    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:20:02  -3.72   +inf  -453.137602    3      1      
iter:   2  03:22:59  -4.22  -3.44  -453.180246    4      1      
iter:   3  03:25:57  -4.67  -3.11  -453.146058    4      1      
iter:   4  03:28:53  -5.26  -3.88  -453.144678    3      1      
iter:   5  03:31:50  -5.15  -4.12  -453.142984    3      1      
iter:   6  03:34:47  -5.73  -4.17  -453.143542    3      1      
iter:   7  03:37:45  -6.16  -4.48  -453.143598    2      1      
iter:   8  03:40:42  -6.36  -4.67  -453.143934    2      1      
iter:   9  03:43:39  -6.68  -4.73  -453.143742    3      1      
iter:  10  03:46:36  -6.78  -4.86  -453.143734    3      1      
iter:  11  03:49:33  -6.82  -5.03  -453.143651    3      1      
iter:  12  03:52:30  -7.28  -5.00  -453.143633    2      1      
iter:  13  03:55:26  -7.96  -5.20  -453.143701    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816333, -26.244189, -0.979090) |e|*Ang

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

Kinetic:       +808.847129
Potential:     -765.814752
External:        +0.000000
XC:            -515.243758
Entropy (-ST):   -0.557470
Local:          +19.346414
--------------------------
Free energy:   -453.422436
Extrapolated:  -453.143701

Fermi level: -7.33253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45370    0.17124
  0   319     -7.44305    0.16694
  0   320     -7.32437    0.10658
  0   321     -7.18402    0.04103

  1   318     -7.46439    0.35064
  1   319     -7.44650    0.33672
  1   320     -7.32427    0.21305
  1   321     -6.84749    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34230
  1 Sn   -0.00000    0.00682   -2.22356
  2 Sn   -0.00000    0.01060    1.65364
  3 O    -2.38987   -0.00256   -0.77444
  4 O     2.38987   -0.00256   -0.77444
  5 O     0.00000   -0.00894   -0.17508
  6 O     0.00000   -0.00470    0.11831
  7 Sn   -0.00000    0.02831    0.97981
  8 Sn   -0.00000    0.02311    0.62220
  9 O    -0.90324    0.02993   -0.07953
 10 O     0.90324    0.02993   -0.07953
 11 O     0.00000   -0.01662   -0.44870
 12 O     0.00000   -0.00352   -0.00040
 13 Sn    0.00000   -0.00089   -0.00330
 14 Sn    0.00000   -0.00029   -0.01911
 15 O     0.00385   -0.00906   -0.00625
 16 O    -0.00385   -0.00906   -0.00625
 17 O     0.00000   -0.00619    0.04059
 18 O    -0.00000    0.01424   -0.01927
 19 Sn    0.00000   -0.01394    0.04747
 20 Sn    0.00000   -0.00914    0.07214
 21 O    -0.03184   -0.01263   -0.00057
 22 O     0.03184   -0.01263   -0.00057
 23 O    -0.00000    0.03138   -0.03552
 24 O    -0.00000    0.00041    1.30633
 25 Sn    0.00000   -0.01738   -2.18448
 26 Sn    0.00000   -0.00325    1.60227
 27 O    -2.41217   -0.02038   -0.79209
 28 O     2.41217   -0.02038   -0.79209
 29 O    -0.00000    0.00726   -0.21189
 30 O    -0.00000    0.01196    0.18441
 31 Sn    0.00000   -0.04195    0.99031
 32 Sn    0.00000   -0.12367    0.39372
 33 O    -0.95759   -0.03517   -0.08865
 34 O     0.95759   -0.03517   -0.08865
 35 O     0.00000   -0.04265   -0.65368
 36 O    -0.00000    0.00769    0.03650
 37 Sn    0.00000   -0.00619   -0.01624
 38 Sn    0.00000   -0.03201    0.00174
 39 O     0.01797    0.00197    0.01402
 40 O    -0.01797    0.00197    0.01402
 41 O     0.00000   -0.00775    0.02834
 42 O    -0.00000    0.01326   -0.04356
 43 Sn   -0.00000    0.01518    0.08716
 44 Sn    0.00000   -0.01086   -0.26076
 45 O    -0.00925    0.03249    0.05189
 46 O     0.00925    0.03249    0.05189
 47 O     0.00000   -0.01089   -0.05346
 48 O     0.00000   -0.00244    1.34660
 49 Sn   -0.00000    0.01053   -2.19312
 50 Sn    0.00000   -0.00721    1.63950
 51 O    -2.41195    0.02303   -0.78969
 52 O     2.41195    0.02303   -0.78969
 53 O    -0.00000    0.00077   -0.15868
 54 O     0.00000   -0.00711    0.13622
 55 Sn   -0.00000    0.01477    0.98313
 56 Sn   -0.00000    0.08673    0.39671
 57 O    -0.98779   -0.01406   -0.03177
 58 O     0.98779   -0.01406   -0.03177
 59 O    -0.00000    0.02177   -0.54888
 60 O     0.00000   -0.02622    0.04554
 61 Sn   -0.00000    0.02781   -0.02771
 62 Sn   -0.00000    0.02226   -0.00788
 63 O     0.00818    0.00828   -0.00073
 64 O    -0.00818    0.00828   -0.00073
 65 O     0.00000   -0.01119   -0.00488
 66 O     0.00000   -0.02259   -0.03755
 67 Sn    0.00000   -0.01499    0.06585
 68 Sn   -0.00000    0.06084    0.04272
 69 O    -0.02761   -0.06111    0.05016
 70 O     0.02761   -0.06111    0.05016
 71 O     0.00000   -0.01010   -0.03535
 72 O     0.00000   -0.03075   -0.03904
 73 N     0.00000   -0.52726    0.89459
 74 N    -0.00000    0.57893   -0.94015

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.633879   24.437815    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.726971   26.853012    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.138506   27.790915    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:19:07  -3.83   +inf  -453.188132    4      1      
iter:   2  04:22:04  -3.88  -3.08  -453.191585    5      1      
iter:   3  04:25:00  -4.11  -2.73  -453.152958    4      1      
iter:   4  04:27:57  -4.92  -3.48  -453.149716    3      1      
iter:   5  04:30:54  -5.03  -3.68  -453.148043    3      1      
iter:   6  04:33:51  -5.07  -3.76  -453.148384    3      1      
iter:   7  04:36:48  -5.03  -4.02  -453.147973    4      1      
iter:   8  04:39:44  -4.92  -4.13  -453.148181    3      1      
iter:   9  04:42:41  -5.44  -4.09  -453.147690    3      1      
iter:  10  04:45:38  -6.25  -4.28  -453.147597    2      1      
iter:  11  04:48:34  -6.36  -4.33  -453.147985    3      1      
iter:  12  04:51:31  -6.14  -4.41  -453.147581    3      1      
iter:  13  04:54:28  -6.40  -4.57  -453.147657    3      1      
iter:  14  04:57:24  -6.50  -4.68  -453.147765    3      1      
iter:  15  05:00:21  -7.09  -4.75  -453.147718    2      1      
iter:  16  05:03:18  -6.99  -4.84  -453.147629    2      1      
iter:  17  05:06:14  -7.24  -4.92  -453.147674    3      1      
iter:  18  05:09:10  -7.39  -5.04  -453.147626    2      1      
iter:  19  05:12:07  -7.97  -5.20  -453.147676    2      1      

Converged after 19 iterations.

Dipole moment: (-61.816393, -26.243540, -0.980654) |e|*Ang

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

Kinetic:       +809.752648
Potential:     -766.543687
External:        +0.000000
XC:            -515.426752
Entropy (-ST):   -0.557378
Local:          +19.348804
--------------------------
Free energy:   -453.426365
Extrapolated:  -453.147676

Fermi level: -7.33356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45479    0.17126
  0   319     -7.44402    0.16691
  0   320     -7.32535    0.10655
  0   321     -7.18498    0.04101

  1   318     -7.46549    0.35070
  1   319     -7.44745    0.33666
  1   320     -7.32526    0.21300
  1   321     -6.84843    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34120
  1 Sn   -0.00000    0.00681   -2.22350
  2 Sn   -0.00000    0.01060    1.65292
  3 O    -2.38998   -0.00256   -0.77546
  4 O     2.38998   -0.00256   -0.77546
  5 O     0.00000   -0.00894   -0.17582
  6 O     0.00000   -0.00470    0.11774
  7 Sn   -0.00000    0.02831    0.97973
  8 Sn   -0.00000    0.02312    0.62225
  9 O    -0.90331    0.02993   -0.07986
 10 O     0.90331    0.02993   -0.07986
 11 O     0.00000   -0.01663   -0.44877
 12 O     0.00000   -0.00352   -0.00027
 13 Sn    0.00000   -0.00091   -0.00350
 14 Sn    0.00000   -0.00025   -0.01937
 15 O     0.00376   -0.00905   -0.00604
 16 O    -0.00376   -0.00905   -0.00604
 17 O     0.00000   -0.00622    0.04123
 18 O    -0.00000    0.01429   -0.01854
 19 Sn    0.00000   -0.01393    0.04951
 20 Sn    0.00000   -0.01182    0.07407
 21 O    -0.03154   -0.01319    0.00077
 22 O     0.03154   -0.01319    0.00077
 23 O    -0.00000    0.03139   -0.03399
 24 O    -0.00000    0.00041    1.30524
 25 Sn    0.00000   -0.01738   -2.18442
 26 Sn    0.00000   -0.00325    1.60155
 27 O    -2.41228   -0.02038   -0.79311
 28 O     2.41228   -0.02038   -0.79311
 29 O    -0.00000    0.00726   -0.21264
 30 O    -0.00000    0.01197    0.18384
 31 Sn    0.00000   -0.04195    0.99025
 32 Sn    0.00000   -0.12369    0.39378
 33 O    -0.95766   -0.03517   -0.08897
 34 O     0.95766   -0.03517   -0.08897
 35 O     0.00000   -0.04265   -0.65377
 36 O    -0.00000    0.00769    0.03660
 37 Sn    0.00000   -0.00612   -0.01646
 38 Sn    0.00000   -0.03206    0.00159
 39 O     0.01790    0.00196    0.01426
 40 O    -0.01790    0.00196    0.01426
 41 O     0.00000   -0.00780    0.02885
 42 O    -0.00000    0.01311   -0.04279
 43 Sn   -0.00000    0.01587    0.08749
 44 Sn    0.00000   -0.00983   -0.26132
 45 O    -0.00958    0.03231    0.05402
 46 O     0.00958    0.03231    0.05402
 47 O     0.00000   -0.01101   -0.05271
 48 O     0.00000   -0.00245    1.34551
 49 Sn   -0.00000    0.01054   -2.19306
 50 Sn    0.00000   -0.00721    1.63880
 51 O    -2.41207    0.02302   -0.79071
 52 O     2.41207    0.02302   -0.79071
 53 O    -0.00000    0.00078   -0.15943
 54 O     0.00000   -0.00711    0.13565
 55 Sn   -0.00000    0.01477    0.98303
 56 Sn   -0.00000    0.08674    0.39677
 57 O    -0.98785   -0.01406   -0.03210
 58 O     0.98785   -0.01406   -0.03210
 59 O    -0.00000    0.02177   -0.54896
 60 O     0.00000   -0.02621    0.04565
 61 Sn   -0.00000    0.02777   -0.02789
 62 Sn   -0.00000    0.02227   -0.00819
 63 O     0.00808    0.00829   -0.00054
 64 O    -0.00808    0.00829   -0.00054
 65 O     0.00000   -0.01112   -0.00449
 66 O     0.00000   -0.02249   -0.03705
 67 Sn    0.00000   -0.01557    0.06739
 68 Sn   -0.00000    0.06131    0.04543
 69 O    -0.02800   -0.06134    0.05207
 70 O     0.02800   -0.06134    0.05207
 71 O     0.00000   -0.01009   -0.03391
 72 O     0.00000   -0.03131   -0.03948
 73 N     0.00000   -0.12098    0.28455
 74 N    -0.00000    0.17363   -0.26296

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.634428   24.436552    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.725750   26.854714    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.139452   27.787757    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:30:38  -3.92   +inf  -453.188804    4      1      
iter:   2  05:33:35  -3.90  -3.07  -453.194047    5      1      
iter:   3  05:36:32  -4.09  -2.73  -453.152582    4      1      
iter:   4  05:39:29  -4.90  -3.47  -453.149155    3      1      
iter:   5  05:42:27  -5.00  -3.68  -453.147474    3      1      
iter:   6  05:45:23  -5.06  -3.75  -453.147927    3      1      
iter:   7  05:48:20  -5.09  -4.01  -453.147640    3      1      
iter:   8  05:51:17  -5.03  -4.17  -453.147872    3      1      
iter:   9  05:54:14  -5.42  -4.14  -453.147403    3      1      
iter:  10  05:57:10  -6.25  -4.32  -453.147296    2      1      
iter:  11  06:00:07  -6.32  -4.36  -453.147706    3      1      
iter:  12  06:03:04  -6.21  -4.42  -453.147311    3      1      
iter:  13  06:06:01  -6.45  -4.61  -453.147392    3      1      
iter:  14  06:08:57  -6.58  -4.72  -453.147501    3      1      
iter:  15  06:11:54  -7.08  -4.78  -453.147448    3      1      
iter:  16  06:14:50  -7.07  -4.93  -453.147367    2      1      
iter:  17  06:17:47  -7.54  -5.07  -453.147364    3      1      

Converged after 17 iterations.

Dipole moment: (-61.816371, -26.242975, -0.981431) |e|*Ang

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

Kinetic:       +810.674411
Potential:     -767.284521
External:        +0.000000
XC:            -515.608670
Entropy (-ST):   -0.557528
Local:          +19.350179
--------------------------
Free energy:   -453.426128
Extrapolated:  -453.147364

Fermi level: -7.33460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45571    0.17122
  0   319     -7.44516    0.16696
  0   320     -7.32652    0.10663
  0   321     -7.18577    0.04093

  1   318     -7.46642    0.35061
  1   319     -7.44861    0.33675
  1   320     -7.32643    0.21315
  1   321     -6.84920    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34073
  1 Sn   -0.00000    0.00681   -2.22417
  2 Sn   -0.00000    0.01060    1.65124
  3 O    -2.39057   -0.00256   -0.77623
  4 O     2.39057   -0.00256   -0.77623
  5 O     0.00000   -0.00894   -0.17570
  6 O     0.00000   -0.00470    0.11783
  7 Sn   -0.00000    0.02832    0.97936
  8 Sn   -0.00000    0.02312    0.62209
  9 O    -0.90327    0.02993   -0.07996
 10 O     0.90327    0.02993   -0.07996
 11 O     0.00000   -0.01663   -0.44873
 12 O     0.00000   -0.00352   -0.00047
 13 Sn    0.00000   -0.00100   -0.00302
 14 Sn    0.00000   -0.00024   -0.01917
 15 O     0.00380   -0.00905   -0.00607
 16 O    -0.00380   -0.00905   -0.00607
 17 O     0.00000   -0.00617    0.04090
 18 O    -0.00000    0.01431   -0.01857
 19 Sn    0.00000   -0.01392    0.05044
 20 Sn    0.00000   -0.01227    0.05909
 21 O    -0.03105   -0.01417    0.00118
 22 O     0.03105   -0.01417    0.00118
 23 O    -0.00000    0.03151   -0.03407
 24 O    -0.00000    0.00041    1.30477
 25 Sn    0.00000   -0.01738   -2.18509
 26 Sn    0.00000   -0.00325    1.59988
 27 O    -2.41286   -0.02038   -0.79388
 28 O     2.41286   -0.02038   -0.79388
 29 O    -0.00000    0.00726   -0.21252
 30 O    -0.00000    0.01197    0.18394
 31 Sn    0.00000   -0.04196    0.98987
 32 Sn    0.00000   -0.12369    0.39364
 33 O    -0.95762   -0.03517   -0.08908
 34 O     0.95762   -0.03517   -0.08908
 35 O     0.00000   -0.04265   -0.65372
 36 O    -0.00000    0.00768    0.03639
 37 Sn    0.00000   -0.00607   -0.01592
 38 Sn    0.00000   -0.03206    0.00179
 39 O     0.01793    0.00197    0.01425
 40 O    -0.01793    0.00197    0.01425
 41 O     0.00000   -0.00778    0.02845
 42 O    -0.00000    0.01319   -0.04269
 43 Sn   -0.00000    0.01604    0.08868
 44 Sn    0.00000   -0.01044   -0.25911
 45 O    -0.00882    0.03370    0.05410
 46 O     0.00882    0.03370    0.05410
 47 O     0.00000   -0.01099   -0.05284
 48 O     0.00000   -0.00244    1.34503
 49 Sn   -0.00000    0.01053   -2.19373
 50 Sn    0.00000   -0.00721    1.63711
 51 O    -2.41265    0.02303   -0.79149
 52 O     2.41265    0.02303   -0.79149
 53 O    -0.00000    0.00078   -0.15931
 54 O     0.00000   -0.00711    0.13574
 55 Sn   -0.00000    0.01477    0.98266
 56 Sn   -0.00000    0.08674    0.39663
 57 O    -0.98782   -0.01406   -0.03220
 58 O     0.98782   -0.01406   -0.03220
 59 O    -0.00000    0.02177   -0.54891
 60 O     0.00000   -0.02620    0.04545
 61 Sn   -0.00000    0.02780   -0.02740
 62 Sn   -0.00000    0.02226   -0.00795
 63 O     0.00811    0.00828   -0.00053
 64 O    -0.00811    0.00828   -0.00053
 65 O     0.00000   -0.01118   -0.00490
 66 O     0.00000   -0.02259   -0.03706
 67 Sn    0.00000   -0.01576    0.06841
 68 Sn   -0.00000    0.06179    0.04722
 69 O    -0.02804   -0.06150    0.05274
 70 O     0.02804   -0.06150    0.05274
 71 O     0.00000   -0.01020   -0.03372
 72 O     0.00000   -0.03209   -0.02271
 73 N    -0.00000    0.26146   -0.32462
 74 N     0.00000   -0.23666    0.37040

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.633277   24.436311    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.727213   26.853676    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.136997   27.791771    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:32:09  -3.77   +inf  -453.155619    4      1      
iter:   2  06:35:07  -3.56  -2.90  -453.338724    4      1      
iter:   3  06:38:03  -4.01  -2.66  -453.183178    5      1      
iter:   4  06:41:00  -4.30  -3.08  -453.162366    4      1      
iter:   5  06:43:57  -4.43  -3.33  -453.153962    4      1      
iter:   6  06:46:53  -4.61  -3.59  -453.148896    4      1      
iter:   7  06:49:50  -4.99  -3.94  -453.148451    3      1      
iter:   8  06:52:47  -4.98  -4.08  -453.146016    4      1      
iter:   9  06:55:44  -5.23  -3.92  -453.148373    3      1      
iter:  10  06:58:41  -5.53  -4.10  -453.147444    3      1      
iter:  11  07:01:39  -5.98  -4.27  -453.147543    3      1      
iter:  12  07:04:36  -6.07  -4.50  -453.147361    3      1      
iter:  13  07:07:32  -6.54  -4.55  -453.147369    3      1      
iter:  14  07:10:29  -6.46  -4.60  -453.147173    3      1      
iter:  15  07:13:26  -6.71  -4.70  -453.147406    2      1      
iter:  16  07:16:24  -6.81  -4.71  -453.147090    3      1      
iter:  17  07:19:20  -7.25  -4.88  -453.147191    2      1      
iter:  18  07:22:17  -7.61  -5.04  -453.147243    3      1      

Converged after 18 iterations.

Dipole moment: (-61.816201, -26.243204, -0.976959) |e|*Ang

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

Kinetic:       +809.667815
Potential:     -766.476988
External:        +0.000000
XC:            -515.405305
Entropy (-ST):   -0.557505
Local:          +19.345988
--------------------------
Free energy:   -453.425995
Extrapolated:  -453.147243

Fermi level: -7.33077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45187    0.17122
  0   319     -7.44133    0.16696
  0   320     -7.32262    0.10659
  0   321     -7.18213    0.04099

  1   318     -7.46259    0.35061
  1   319     -7.44478    0.33676
  1   320     -7.32252    0.21307
  1   321     -6.84560    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34314
  1 Sn   -0.00000    0.00682   -2.22212
  2 Sn   -0.00000    0.01059    1.65551
  3 O    -2.39025   -0.00256   -0.77375
  4 O     2.39025   -0.00256   -0.77375
  5 O     0.00000   -0.00893   -0.17498
  6 O     0.00000   -0.00470    0.11835
  7 Sn   -0.00000    0.02831    0.98001
  8 Sn   -0.00000    0.02312    0.62215
  9 O    -0.90321    0.02993   -0.07936
 10 O     0.90321    0.02993   -0.07936
 11 O     0.00000   -0.01662   -0.44874
 12 O     0.00000   -0.00353   -0.00037
 13 Sn    0.00000   -0.00098   -0.00324
 14 Sn    0.00000   -0.00025   -0.01909
 15 O     0.00380   -0.00907   -0.00637
 16 O    -0.00380   -0.00907   -0.00637
 17 O     0.00000   -0.00621    0.04101
 18 O    -0.00000    0.01430   -0.01890
 19 Sn    0.00000   -0.01350    0.04458
 20 Sn    0.00000   -0.01189    0.04501
 21 O    -0.03033   -0.01424   -0.00344
 22 O     0.03033   -0.01424   -0.00344
 23 O    -0.00000    0.03072   -0.03844
 24 O    -0.00000    0.00041    1.30719
 25 Sn    0.00000   -0.01739   -2.18304
 26 Sn    0.00000   -0.00325    1.60414
 27 O    -2.41255   -0.02038   -0.79140
 28 O     2.41255   -0.02038   -0.79140
 29 O    -0.00000    0.00726   -0.21179
 30 O    -0.00000    0.01196    0.18444
 31 Sn    0.00000   -0.04194    0.99053
 32 Sn    0.00000   -0.12366    0.39368
 33 O    -0.95757   -0.03518   -0.08848
 34 O     0.95757   -0.03518   -0.08848
 35 O     0.00000   -0.04265   -0.65371
 36 O    -0.00000    0.00770    0.03655
 37 Sn    0.00000   -0.00604   -0.01611
 38 Sn    0.00000   -0.03207    0.00175
 39 O     0.01795    0.00196    0.01393
 40 O    -0.01795    0.00196    0.01393
 41 O     0.00000   -0.00774    0.02849
 42 O    -0.00000    0.01333   -0.04342
 43 Sn   -0.00000    0.01488    0.08198
 44 Sn    0.00000   -0.01021   -0.26674
 45 O    -0.00852    0.03269    0.04944
 46 O     0.00852    0.03269    0.04944
 47 O     0.00000   -0.01057   -0.05588
 48 O     0.00000   -0.00243    1.34744
 49 Sn   -0.00000    0.01054   -2.19167
 50 Sn    0.00000   -0.00721    1.64138
 51 O    -2.41233    0.02303   -0.78900
 52 O     2.41233    0.02303   -0.78900
 53 O    -0.00000    0.00077   -0.15858
 54 O     0.00000   -0.00711    0.13625
 55 Sn   -0.00000    0.01477    0.98333
 56 Sn   -0.00000    0.08672    0.39667
 57 O    -0.98777   -0.01405   -0.03159
 58 O     0.98777   -0.01405   -0.03159
 59 O    -0.00000    0.02177   -0.54891
 60 O     0.00000   -0.02622    0.04559
 61 Sn   -0.00000    0.02775   -0.02777
 62 Sn   -0.00000    0.02227   -0.00799
 63 O     0.00812    0.00831   -0.00084
 64 O    -0.00812    0.00831   -0.00084
 65 O     0.00000   -0.01120   -0.00488
 66 O     0.00000   -0.02272   -0.03755
 67 Sn    0.00000   -0.01487    0.06192
 68 Sn   -0.00000    0.06184    0.03933
 69 O    -0.02721   -0.06090    0.04807
 70 O     0.02721   -0.06090    0.04807
 71 O     0.00000   -0.00994   -0.03761
 72 O     0.00000   -0.02800   -0.01400
 73 N     0.00000   -0.20303    0.43089
 74 N    -0.00000    0.27183   -0.41713

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.626736   24.436282    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.729353   26.856660    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.130149   27.805418    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:28:01  -2.96   +inf  -453.284100    5      1      
iter:   2  07:30:59  -2.76  -2.49  -454.178349    33     1      
iter:   3  07:33:57  -3.16  -2.18  -453.245743    34     1      
iter:   4  07:36:53  -3.60  -2.79  -453.185397    5      1      
iter:   5  07:39:51  -3.87  -2.98  -453.167771    4      1      
iter:   6  07:42:48  -3.77  -3.07  -453.139663    4      1      
iter:   7  07:45:44  -4.23  -3.54  -453.137831    3      1      
iter:   8  07:48:41  -4.63  -3.62  -453.135055    3      1      
iter:   9  07:51:37  -4.61  -3.65  -453.131170    4      1      
iter:  10  07:54:34  -4.46  -3.84  -453.129355    4      1      
iter:  11  07:57:30  -5.02  -3.90  -453.128332    3      1      
iter:  12  08:00:26  -5.39  -3.99  -453.129368    3      1      
iter:  13  08:03:22  -5.41  -3.99  -453.128923    3      1      
iter:  14  08:06:19  -5.61  -4.07  -453.128421    3      1      
iter:  15  08:09:16  -5.75  -4.17  -453.127489    3      1      
iter:  16  08:12:12  -5.97  -4.31  -453.127307    3      1      
iter:  17  08:15:20  -6.05  -4.37  -453.127938    2      1      
iter:  18  08:18:28  -6.22  -4.50  -453.127462    3      1      
iter:  19  08:21:36  -6.61  -4.72  -453.127626    3      1      
iter:  20  08:24:45  -7.16  -4.85  -453.127537    3      1      
iter:  21  08:27:54  -7.72  -4.93  -453.127541    2      1      

Converged after 21 iterations.

Dipole moment: (-61.816163, -26.242160, -0.975934) |e|*Ang

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

Kinetic:       +807.519623
Potential:     -764.749877
External:        +0.000000
XC:            -514.960423
Entropy (-ST):   -0.557554
Local:          +19.341914
--------------------------
Free energy:   -453.406318
Extrapolated:  -453.127541

Fermi level: -7.33017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45128    0.17122
  0   319     -7.44080    0.16699
  0   320     -7.32203    0.10659
  0   321     -7.18137    0.04094

  1   318     -7.46199    0.35061
  1   319     -7.44425    0.33682
  1   320     -7.32193    0.21308
  1   321     -6.84483    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34361
  1 Sn   -0.00000    0.00682   -2.22090
  2 Sn   -0.00000    0.01059    1.65398
  3 O    -2.39145   -0.00256   -0.77366
  4 O     2.39145   -0.00256   -0.77366
  5 O     0.00000   -0.00893   -0.17469
  6 O     0.00000   -0.00470    0.11852
  7 Sn   -0.00000    0.02831    0.97985
  8 Sn   -0.00000    0.02313    0.62222
  9 O    -0.90313    0.02993   -0.07926
 10 O     0.90313    0.02993   -0.07926
 11 O     0.00000   -0.01663   -0.44868
 12 O     0.00000   -0.00356   -0.00038
 13 Sn    0.00000   -0.00090   -0.00306
 14 Sn    0.00000   -0.00016   -0.01906
 15 O     0.00386   -0.00912   -0.00633
 16 O    -0.00386   -0.00912   -0.00633
 17 O     0.00000   -0.00637    0.04098
 18 O    -0.00000    0.01433   -0.01858
 19 Sn    0.00000   -0.01349    0.04347
 20 Sn    0.00000   -0.00970    0.04122
 21 O    -0.02828   -0.01615   -0.00704
 22 O     0.02828   -0.01615   -0.00704
 23 O    -0.00000    0.03063   -0.04143
 24 O    -0.00000    0.00041    1.30765
 25 Sn    0.00000   -0.01739   -2.18184
 26 Sn    0.00000   -0.00325    1.60262
 27 O    -2.41375   -0.02039   -0.79130
 28 O     2.41375   -0.02039   -0.79130
 29 O    -0.00000    0.00726   -0.21151
 30 O    -0.00000    0.01196    0.18462
 31 Sn    0.00000   -0.04195    0.99038
 32 Sn    0.00000   -0.12367    0.39375
 33 O    -0.95748   -0.03518   -0.08837
 34 O     0.95748   -0.03518   -0.08837
 35 O     0.00000   -0.04264   -0.65365
 36 O    -0.00000    0.00771    0.03650
 37 Sn    0.00000   -0.00600   -0.01576
 38 Sn    0.00000   -0.03211    0.00211
 39 O     0.01804    0.00193    0.01395
 40 O    -0.01804    0.00193    0.01395
 41 O     0.00000   -0.00765    0.02863
 42 O    -0.00000    0.01339   -0.04291
 43 Sn   -0.00000    0.01496    0.07911
 44 Sn    0.00000   -0.00965   -0.27080
 45 O    -0.01062    0.03079    0.05050
 46 O     0.01062    0.03079    0.05050
 47 O     0.00000   -0.01046   -0.05853
 48 O     0.00000   -0.00244    1.34790
 49 Sn   -0.00000    0.01054   -2.19046
 50 Sn    0.00000   -0.00720    1.63985
 51 O    -2.41354    0.02303   -0.78890
 52 O     2.41354    0.02303   -0.78890
 53 O    -0.00000    0.00077   -0.15830
 54 O     0.00000   -0.00711    0.13643
 55 Sn   -0.00000    0.01477    0.98318
 56 Sn   -0.00000    0.08671    0.39672
 57 O    -0.98768   -0.01405   -0.03149
 58 O     0.98768   -0.01405   -0.03149
 59 O    -0.00000    0.02177   -0.54884
 60 O     0.00000   -0.02621    0.04559
 61 Sn   -0.00000    0.02762   -0.02753
 62 Sn   -0.00000    0.02223   -0.00818
 63 O     0.00821    0.00840   -0.00079
 64 O    -0.00821    0.00840   -0.00079
 65 O     0.00000   -0.01113   -0.00482
 66 O     0.00000   -0.02271   -0.03728
 67 Sn    0.00000   -0.01503    0.05985
 68 Sn   -0.00000    0.06233    0.03813
 69 O    -0.02709   -0.06083    0.04666
 70 O     0.02709   -0.06083    0.04666
 71 O     0.00000   -0.01005   -0.04018
 72 O     0.00000   -0.02182   -0.01235
 73 N     0.00000   -1.17254    1.97151
 74 N    -0.00000    1.20414   -1.99805

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.627430   24.436007    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.727559   26.859370    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.132236   27.800791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:34:14  -3.56   +inf  -453.217937    4      1      
iter:   2  08:37:22  -3.57  -2.91  -453.259878    6      1      
iter:   3  08:40:31  -3.93  -2.60  -453.156995    4      1      
iter:   4  08:43:39  -4.64  -3.20  -453.148802    3      1      
iter:   5  08:46:48  -4.67  -3.42  -453.144692    3      1      
iter:   6  08:49:57  -4.75  -3.59  -453.144915    4      1      
iter:   7  08:53:06  -4.61  -3.80  -453.143692    4      1      
iter:   8  08:56:15  -4.92  -3.87  -453.143099    3      1      
iter:   9  08:59:24  -4.98  -3.98  -453.142551    3      1      
iter:  10  09:02:33  -5.85  -4.13  -453.142396    2      1      
iter:  11  09:05:42  -5.74  -4.18  -453.143047    3      1      
iter:  12  09:08:50  -5.85  -4.16  -453.142524    3      1      
iter:  13  09:11:59  -6.04  -4.45  -453.142556    3      1      
iter:  14  09:15:06  -6.30  -4.51  -453.142548    3      1      
iter:  15  09:18:15  -6.47  -4.58  -453.142599    3      1      
iter:  16  09:21:24  -6.76  -4.76  -453.142478    2      1      
iter:  17  09:24:32  -7.46  -4.87  -453.142466    2      1      

Converged after 17 iterations.

Dipole moment: (-61.816391, -26.241473, -0.982253) |e|*Ang

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

Kinetic:       +808.769392
Potential:     -765.758490
External:        +0.000000
XC:            -515.221591
Entropy (-ST):   -0.557451
Local:          +19.346948
--------------------------
Free energy:   -453.421192
Extrapolated:  -453.142466

Fermi level: -7.33488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45592    0.17119
  0   319     -7.44543    0.16695
  0   320     -7.32671    0.10657
  0   321     -7.18628    0.04100

  1   318     -7.46661    0.35054
  1   319     -7.44889    0.33675
  1   320     -7.32661    0.21304
  1   321     -6.84972    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34063
  1 Sn   -0.00000    0.00681   -2.22453
  2 Sn   -0.00000    0.01060    1.65082
  3 O    -2.39054   -0.00256   -0.77676
  4 O     2.39054   -0.00256   -0.77676
  5 O     0.00000   -0.00895   -0.17632
  6 O     0.00000   -0.00470    0.11737
  7 Sn   -0.00000    0.02833    0.97951
  8 Sn   -0.00000    0.02312    0.62230
  9 O    -0.90332    0.02993   -0.08018
 10 O     0.90332    0.02993   -0.08018
 11 O     0.00000   -0.01664   -0.44888
 12 O     0.00000   -0.00354   -0.00049
 13 Sn    0.00000   -0.00092   -0.00309
 14 Sn    0.00000   -0.00016   -0.01932
 15 O     0.00377   -0.00909   -0.00587
 16 O    -0.00377   -0.00909   -0.00587
 17 O     0.00000   -0.00633    0.04120
 18 O    -0.00000    0.01432   -0.01806
 19 Sn    0.00000   -0.01409    0.05209
 20 Sn    0.00000   -0.01017    0.05458
 21 O    -0.02823   -0.01715   -0.00047
 22 O     0.02823   -0.01715   -0.00047
 23 O    -0.00000    0.03209   -0.03301
 24 O    -0.00000    0.00041    1.30467
 25 Sn    0.00000   -0.01738   -2.18545
 26 Sn    0.00000   -0.00326    1.59946
 27 O    -2.41283   -0.02038   -0.79440
 28 O     2.41283   -0.02038   -0.79440
 29 O    -0.00000    0.00726   -0.21315
 30 O    -0.00000    0.01197    0.18347
 31 Sn    0.00000   -0.04196    0.99002
 32 Sn    0.00000   -0.12370    0.39385
 33 O    -0.95768   -0.03517   -0.08930
 34 O     0.95768   -0.03517   -0.08930
 35 O     0.00000   -0.04264   -0.65389
 36 O    -0.00000    0.00769    0.03632
 37 Sn    0.00000   -0.00605   -0.01590
 38 Sn    0.00000   -0.03209    0.00195
 39 O     0.01793    0.00194    0.01442
 40 O    -0.01793    0.00194    0.01442
 41 O     0.00000   -0.00763    0.02886
 42 O    -0.00000    0.01321   -0.04189
 43 Sn   -0.00000    0.01665    0.08906
 44 Sn    0.00000   -0.01009   -0.25977
 45 O    -0.01092    0.03274    0.05812
 46 O     0.01092    0.03274    0.05812
 47 O     0.00000   -0.01119   -0.05217
 48 O     0.00000   -0.00246    1.34493
 49 Sn   -0.00000    0.01053   -2.19410
 50 Sn    0.00000   -0.00721    1.63670
 51 O    -2.41262    0.02303   -0.79201
 52 O     2.41262    0.02303   -0.79201
 53 O    -0.00000    0.00078   -0.15993
 54 O     0.00000   -0.00711    0.13528
 55 Sn   -0.00000    0.01476    0.98279
 56 Sn   -0.00000    0.08675    0.39682
 57 O    -0.98787   -0.01406   -0.03243
 58 O     0.98787   -0.01406   -0.03243
 59 O    -0.00000    0.02177   -0.54907
 60 O     0.00000   -0.02620    0.04542
 61 Sn   -0.00000    0.02768   -0.02729
 62 Sn   -0.00000    0.02222   -0.00841
 63 O     0.00810    0.00836   -0.00033
 64 O    -0.00810    0.00836   -0.00033
 65 O     0.00000   -0.01114   -0.00462
 66 O     0.00000   -0.02253   -0.03661
 67 Sn    0.00000   -0.01639    0.06947
 68 Sn   -0.00000    0.06245    0.04999
 69 O    -0.02830   -0.06178    0.05433
 70 O     0.02830   -0.06178    0.05433
 71 O     0.00000   -0.01064   -0.03285
 72 O     0.00000   -0.02119   -0.01135
 73 N     0.00000   -0.61608    1.06189
 74 N    -0.00000    0.64627   -1.09574

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.623488   24.436110    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.724615   26.867746    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.131553   27.801737    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:36:00  -3.46   +inf  -453.204435    4      1      
iter:   2  09:39:10  -3.65  -2.98  -453.224859    5      1      
iter:   3  09:42:19  -3.88  -2.66  -453.157556    4      1      
iter:   4  09:45:28  -4.65  -3.33  -453.152277    3      1      
iter:   5  09:48:38  -4.76  -3.54  -453.149636    3      1      
iter:   6  09:51:48  -4.80  -3.62  -453.149929    3      1      
iter:   7  09:54:56  -4.74  -3.89  -453.149009    4      1      
iter:   8  09:58:06  -4.74  -3.99  -453.148887    3      1      
iter:   9  10:01:15  -5.25  -4.00  -453.148337    3      1      
iter:  10  10:04:26  -6.04  -4.16  -453.148180    2      1      
iter:  11  10:07:35  -5.93  -4.21  -453.148768    3      1      
iter:  12  10:10:46  -5.87  -4.22  -453.148154    3      1      
iter:  13  10:13:55  -6.08  -4.47  -453.148297    3      1      
iter:  14  10:17:05  -6.30  -4.60  -453.148377    3      1      
iter:  15  10:20:15  -6.66  -4.63  -453.148229    2      1      
iter:  16  10:23:26  -6.69  -4.75  -453.148230    3      1      
iter:  17  10:26:37  -7.48  -4.91  -453.148207    2      1      

Converged after 17 iterations.

Dipole moment: (-61.816398, -26.240446, -0.981255) |e|*Ang

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

Kinetic:       +809.953231
Potential:     -766.708502
External:        +0.000000
XC:            -515.462353
Entropy (-ST):   -0.557509
Local:          +19.348171
--------------------------
Free energy:   -453.426961
Extrapolated:  -453.148207

Fermi level: -7.33451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45560    0.17121
  0   319     -7.44510    0.16697
  0   320     -7.32640    0.10661
  0   321     -7.18562    0.04091

  1   318     -7.46628    0.35058
  1   319     -7.44855    0.33679
  1   320     -7.32630    0.21311
  1   321     -6.84902    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34015
  1 Sn   -0.00000    0.00681   -2.22486
  2 Sn   -0.00000    0.01060    1.64989
  3 O    -2.39092   -0.00256   -0.77711
  4 O     2.39092   -0.00256   -0.77711
  5 O     0.00000   -0.00895   -0.17580
  6 O     0.00000   -0.00470    0.11780
  7 Sn   -0.00000    0.02832    0.97911
  8 Sn   -0.00000    0.02313    0.62197
  9 O    -0.90327    0.02993   -0.08002
 10 O     0.90327    0.02993   -0.08002
 11 O     0.00000   -0.01664   -0.44870
 12 O     0.00000   -0.00356   -0.00051
 13 Sn    0.00000   -0.00090   -0.00285
 14 Sn    0.00000   -0.00013   -0.01916
 15 O     0.00382   -0.00913   -0.00598
 16 O    -0.00382   -0.00913   -0.00598
 17 O     0.00000   -0.00650    0.04066
 18 O    -0.00000    0.01427   -0.01847
 19 Sn    0.00000   -0.01420    0.05297
 20 Sn    0.00000   -0.00830    0.05624
 21 O    -0.02705   -0.01824   -0.00203
 22 O     0.02705   -0.01824   -0.00203
 23 O    -0.00000    0.03220   -0.03311
 24 O    -0.00000    0.00041    1.30420
 25 Sn    0.00000   -0.01738   -2.18578
 26 Sn    0.00000   -0.00325    1.59853
 27 O    -2.41321   -0.02038   -0.79475
 28 O     2.41321   -0.02038   -0.79475
 29 O    -0.00000    0.00726   -0.21263
 30 O    -0.00000    0.01197    0.18390
 31 Sn    0.00000   -0.04196    0.98963
 32 Sn    0.00000   -0.12370    0.39354
 33 O    -0.95762   -0.03517   -0.08914
 34 O     0.95762   -0.03517   -0.08914
 35 O     0.00000   -0.04263   -0.65371
 36 O    -0.00000    0.00769    0.03630
 37 Sn    0.00000   -0.00597   -0.01566
 38 Sn    0.00000   -0.03211    0.00234
 39 O     0.01799    0.00192    0.01426
 40 O    -0.01799    0.00192    0.01426
 41 O     0.00000   -0.00757    0.02840
 42 O    -0.00000    0.01327   -0.04218
 43 Sn   -0.00000    0.01673    0.08932
 44 Sn    0.00000   -0.00979   -0.25994
 45 O    -0.01226    0.03142    0.05970
 46 O     0.01226    0.03142    0.05970
 47 O     0.00000   -0.01125   -0.05206
 48 O     0.00000   -0.00245    1.34445
 49 Sn   -0.00000    0.01053   -2.19442
 50 Sn    0.00000   -0.00721    1.63576
 51 O    -2.41300    0.02303   -0.79236
 52 O     2.41300    0.02303   -0.79236
 53 O    -0.00000    0.00078   -0.15941
 54 O     0.00000   -0.00711    0.13571
 55 Sn   -0.00000    0.01476    0.98240
 56 Sn   -0.00000    0.08674    0.39650
 57 O    -0.98782   -0.01406   -0.03227
 58 O     0.98782   -0.01406   -0.03227
 59 O    -0.00000    0.02178   -0.54888
 60 O     0.00000   -0.02618    0.04542
 61 Sn   -0.00000    0.02757   -0.02712
 62 Sn   -0.00000    0.02222   -0.00835
 63 O     0.00815    0.00843   -0.00046
 64 O    -0.00815    0.00843   -0.00046
 65 O     0.00000   -0.01105   -0.00501
 66 O     0.00000   -0.02248   -0.03695
 67 Sn    0.00000   -0.01646    0.07010
 68 Sn   -0.00000    0.06255    0.05090
 69 O    -0.02829   -0.06171    0.05431
 70 O     0.02829   -0.06171    0.05431
 71 O     0.00000   -0.01072   -0.03304
 72 O     0.00000   -0.02293   -0.00914
 73 N     0.00000   -0.11333    0.20655
 74 N    -0.00000    0.09883   -0.23856

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.616107   24.436080    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.723054   26.876656    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.126053   27.810107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:35:17  -3.34   +inf  -453.144385    4      1      
iter:   2  10:38:26  -4.14  -3.59  -453.165569    4      1      
iter:   3  10:41:36  -4.73  -3.33  -453.149735    4      1      
iter:   4  10:44:45  -5.17  -3.87  -453.148350    3      1      
iter:   5  10:47:54  -4.89  -4.10  -453.147877    3      1      
iter:   6  10:51:03  -5.49  -4.32  -453.148110    3      1      
iter:   7  10:54:13  -5.77  -4.42  -453.147988    3      1      
iter:   8  10:57:22  -5.96  -4.66  -453.147938    3      1      
iter:   9  11:00:31  -6.34  -4.65  -453.148275    3      1      
iter:  10  11:03:41  -6.21  -4.61  -453.147807    3      1      
iter:  11  11:06:50  -6.94  -4.83  -453.147812    2      1      
iter:  12  11:09:59  -6.85  -4.85  -453.147817    2      1      
iter:  13  11:13:08  -7.42  -5.25  -453.147872    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816267, -26.238682, -0.979205) |e|*Ang

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

Kinetic:       +809.704170
Potential:     -766.505427
External:        +0.000000
XC:            -515.413316
Entropy (-ST):   -0.557512
Local:          +19.345457
--------------------------
Free energy:   -453.426628
Extrapolated:  -453.147872

Fermi level: -7.33238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45342    0.17119
  0   319     -7.44303    0.16699
  0   320     -7.32419    0.10656
  0   321     -7.18387    0.04104

  1   318     -7.46411    0.35054
  1   319     -7.44648    0.33682
  1   320     -7.32410    0.21302
  1   321     -6.84737    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34244
  1 Sn   -0.00000    0.00682   -2.22238
  2 Sn   -0.00000    0.01060    1.65521
  3 O    -2.38987   -0.00256   -0.77409
  4 O     2.38987   -0.00256   -0.77409
  5 O     0.00000   -0.00895   -0.17522
  6 O     0.00000   -0.00470    0.11806
  7 Sn   -0.00000    0.02831    0.98003
  8 Sn   -0.00000    0.02315    0.62215
  9 O    -0.90325    0.02992   -0.07962
 10 O     0.90325    0.02992   -0.07962
 11 O     0.00000   -0.01666   -0.44887
 12 O     0.00000   -0.00361   -0.00040
 13 Sn    0.00000   -0.00077   -0.00327
 14 Sn    0.00000   -0.00003   -0.01882
 15 O     0.00369   -0.00921   -0.00622
 16 O    -0.00369   -0.00921   -0.00622
 17 O     0.00000   -0.00683    0.04088
 18 O    -0.00000    0.01416   -0.01896
 19 Sn    0.00000   -0.01338    0.04787
 20 Sn    0.00000   -0.00461    0.04421
 21 O    -0.02465   -0.01960   -0.00935
 22 O     0.02465   -0.01960   -0.00935
 23 O    -0.00000    0.03146   -0.03723
 24 O    -0.00000    0.00041    1.30647
 25 Sn    0.00000   -0.01738   -2.18329
 26 Sn    0.00000   -0.00326    1.60383
 27 O    -2.41217   -0.02038   -0.79174
 28 O     2.41217   -0.02038   -0.79174
 29 O    -0.00000    0.00727   -0.21203
 30 O    -0.00000    0.01196    0.18414
 31 Sn    0.00000   -0.04194    0.99063
 32 Sn    0.00000   -0.12369    0.39373
 33 O    -0.95760   -0.03518   -0.08872
 34 O     0.95760   -0.03518   -0.08872
 35 O     0.00000   -0.04263   -0.65385
 36 O    -0.00000    0.00774    0.03650
 37 Sn    0.00000   -0.00585   -0.01603
 38 Sn    0.00000   -0.03222    0.00270
 39 O     0.01794    0.00184    0.01394
 40 O    -0.01794    0.00184    0.01394
 41 O     0.00000   -0.00745    0.02828
 42 O    -0.00000    0.01352   -0.04336
 43 Sn   -0.00000    0.01514    0.08236
 44 Sn    0.00000   -0.00916   -0.26924
 45 O    -0.01395    0.02801    0.05698
 46 O     0.01395    0.02801    0.05698
 47 O     0.00000   -0.01094   -0.05457
 48 O     0.00000   -0.00245    1.34673
 49 Sn   -0.00000    0.01053   -2.19192
 50 Sn    0.00000   -0.00721    1.64108
 51 O    -2.41195    0.02303   -0.78934
 52 O     2.41195    0.02303   -0.78934
 53 O    -0.00000    0.00078   -0.15882
 54 O     0.00000   -0.00711    0.13598
 55 Sn   -0.00000    0.01476    0.98338
 56 Sn   -0.00000    0.08671    0.39665
 57 O    -0.98780   -0.01404   -0.03184
 58 O     0.98780   -0.01404   -0.03184
 59 O    -0.00000    0.02179   -0.54905
 60 O     0.00000   -0.02618    0.04564
 61 Sn   -0.00000    0.02728   -0.02786
 62 Sn   -0.00000    0.02221   -0.00851
 63 O     0.00806    0.00860   -0.00080
 64 O    -0.00806    0.00860   -0.00080
 65 O     0.00000   -0.01088   -0.00487
 66 O     0.00000   -0.02251   -0.03793
 67 Sn    0.00000   -0.01570    0.06390
 68 Sn   -0.00000    0.06281    0.04365
 69 O    -0.02734   -0.06078    0.04913
 70 O     0.02734   -0.06078    0.04913
 71 O     0.00000   -0.01047   -0.03679
 72 O    -0.00000    0.00108    0.00443
 73 N     0.00000   -0.25075    0.38070
 74 N    -0.00000    0.16768   -0.35184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.607784   24.436032    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.719898   26.889048    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.121016   27.817508    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:38:16  -3.20   +inf  -453.169869    4      1      
iter:   2  11:41:26  -3.82  -3.26  -453.155168    5      1      
iter:   3  11:44:36  -4.28  -2.92  -453.150513    4      1      
iter:   4  11:47:45  -4.91  -3.77  -453.148783    3      1      
iter:   5  11:50:55  -4.94  -3.79  -453.148493    3      1      
iter:   6  11:54:04  -5.03  -3.88  -453.149431    3      1      
iter:   7  11:57:14  -5.21  -4.24  -453.149022    3      1      
iter:   8  12:00:23  -5.60  -4.32  -453.149442    3      1      
iter:   9  12:03:33  -6.07  -4.36  -453.148843    3      1      
iter:  10  12:06:43  -6.36  -4.44  -453.148843    3      1      
iter:  11  12:09:53  -6.40  -4.47  -453.149093    3      1      
iter:  12  12:13:02  -6.51  -4.61  -453.148867    3      1      
iter:  13  12:16:12  -6.87  -4.64  -453.149075    3      1      
iter:  14  12:19:21  -7.31  -4.77  -453.149070    2      1      
iter:  15  12:22:31  -7.32  -4.82  -453.149124    3      1      
iter:  16  12:25:41  -7.25  -4.93  -453.149103    2      1      
iter:  17  12:28:51  -7.66  -5.08  -453.149025    2      1      

Converged after 17 iterations.

Dipole moment: (-61.816360, -26.236647, -0.980549) |e|*Ang

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

Kinetic:       +810.201197
Potential:     -766.904800
External:        +0.000000
XC:            -515.512704
Entropy (-ST):   -0.557493
Local:          +19.346029
--------------------------
Free energy:   -453.427771
Extrapolated:  -453.149025

Fermi level: -7.33368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45481    0.17123
  0   319     -7.44436    0.16700
  0   320     -7.32548    0.10656
  0   321     -7.18500    0.04098

  1   318     -7.46545    0.35057
  1   319     -7.44780    0.33684
  1   320     -7.32539    0.21302
  1   321     -6.84845    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34148
  1 Sn   -0.00000    0.00681   -2.22373
  2 Sn   -0.00000    0.01060    1.65248
  3 O    -2.39021   -0.00256   -0.77552
  4 O     2.39021   -0.00256   -0.77552
  5 O     0.00000   -0.00895   -0.17574
  6 O     0.00000   -0.00471    0.11790
  7 Sn   -0.00000    0.02832    0.97955
  8 Sn   -0.00000    0.02315    0.62219
  9 O    -0.90326    0.02992   -0.07983
 10 O     0.90326    0.02992   -0.07983
 11 O     0.00000   -0.01667   -0.44873
 12 O     0.00000   -0.00362   -0.00037
 13 Sn    0.00000   -0.00073   -0.00364
 14 Sn   -0.00000    0.00007   -0.01945
 15 O     0.00376   -0.00923   -0.00615
 16 O    -0.00376   -0.00923   -0.00615
 17 O     0.00000   -0.00693    0.04112
 18 O    -0.00000    0.01420   -0.01866
 19 Sn    0.00000   -0.01365    0.05152
 20 Sn    0.00000   -0.00247    0.04943
 21 O    -0.02166   -0.02273   -0.01071
 22 O     0.02166   -0.02273   -0.01071
 23 O    -0.00000    0.03259   -0.03536
 24 O    -0.00000    0.00041    1.30551
 25 Sn    0.00000   -0.01738   -2.18465
 26 Sn    0.00000   -0.00326    1.60112
 27 O    -2.41251   -0.02038   -0.79317
 28 O     2.41251   -0.02038   -0.79317
 29 O    -0.00000    0.00726   -0.21257
 30 O    -0.00000    0.01197    0.18400
 31 Sn    0.00000   -0.04194    0.99012
 32 Sn    0.00000   -0.12370    0.39377
 33 O    -0.95761   -0.03518   -0.08894
 34 O     0.95761   -0.03518   -0.08894
 35 O     0.00000   -0.04262   -0.65373
 36 O    -0.00000    0.00773    0.03640
 37 Sn    0.00000   -0.00584   -0.01611
 38 Sn    0.00000   -0.03221    0.00261
 39 O     0.01802    0.00179    0.01401
 40 O    -0.01802    0.00179    0.01401
 41 O     0.00000   -0.00737    0.02862
 42 O    -0.00000    0.01342   -0.04243
 43 Sn   -0.00000    0.01625    0.08498
 44 Sn    0.00000   -0.00853   -0.26665
 45 O    -0.01757    0.02627    0.06321
 46 O     0.01757    0.02627    0.06321
 47 O     0.00000   -0.01155   -0.05348
 48 O     0.00000   -0.00245    1.34578
 49 Sn   -0.00000    0.01053   -2.19329
 50 Sn    0.00000   -0.00721    1.63835
 51 O    -2.41229    0.02303   -0.79077
 52 O     2.41229    0.02303   -0.79077
 53 O    -0.00000    0.00078   -0.15935
 54 O     0.00000   -0.00711    0.13583
 55 Sn   -0.00000    0.01475    0.98287
 56 Sn   -0.00000    0.08672    0.39668
 57 O    -0.98781   -0.01404   -0.03207
 58 O     0.98781   -0.01404   -0.03207
 59 O    -0.00000    0.02179   -0.54890
 60 O     0.00000   -0.02617    0.04562
 61 Sn   -0.00000    0.02720   -0.02777
 62 Sn   -0.00000    0.02211   -0.00939
 63 O     0.00813    0.00869   -0.00068
 64 O    -0.00813    0.00869   -0.00068
 65 O     0.00000   -0.01080   -0.00477
 66 O     0.00000   -0.02232   -0.03756
 67 Sn    0.00000   -0.01682    0.06703
 68 Sn   -0.00000    0.06311    0.04946
 69 O    -0.02800   -0.06150    0.05178
 70 O     0.02800   -0.06150    0.05178
 71 O     0.00000   -0.01097   -0.03527
 72 O    -0.00000    0.03092    0.00469
 73 N     0.00000   -0.00716   -0.00197
 74 N     0.00000   -0.05245    0.06961

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.600814   24.435623    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.717437   26.900113    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.115427   27.825767    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:37:28  -3.26   +inf  -453.156090    3      1      
iter:   2  12:40:37  -4.09  -3.60  -453.142309    4      1      
iter:   3  12:43:48  -4.65  -3.28  -453.149347    4      1      
iter:   4  12:46:58  -4.60  -4.12  -453.148614    3      1      
iter:   5  12:50:08  -5.08  -4.16  -453.149739    3      1      
iter:   6  12:53:17  -5.52  -4.34  -453.149307    2      1      
iter:   7  12:56:26  -6.23  -4.50  -453.149111    3      1      
iter:   8  12:59:36  -6.16  -4.69  -453.149379    3      1      
iter:   9  13:02:45  -6.37  -4.69  -453.148889    3      1      
iter:  10  13:05:55  -6.56  -4.60  -453.149098    3      1      
iter:  11  13:09:04  -6.89  -4.84  -453.149508    3      1      
iter:  12  13:12:14  -7.30  -4.74  -453.149230    2      1      
iter:  13  13:15:23  -7.54  -5.05  -453.149260    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816329, -26.235112, -0.978942) |e|*Ang

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

Kinetic:       +810.333049
Potential:     -767.010901
External:        +0.000000
XC:            -515.536833
Entropy (-ST):   -0.557381
Local:          +19.344116
--------------------------
Free energy:   -453.427950
Extrapolated:  -453.149260

Fermi level: -7.33209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45319    0.17122
  0   319     -7.44267    0.16696
  0   320     -7.32390    0.10656
  0   321     -7.18343    0.04098

  1   318     -7.46386    0.35057
  1   319     -7.44611    0.33676
  1   320     -7.32381    0.21303
  1   321     -6.84686    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34241
  1 Sn   -0.00000    0.00681   -2.22260
  2 Sn   -0.00000    0.01060    1.65435
  3 O    -2.39033   -0.00256   -0.77528
  4 O     2.39033   -0.00256   -0.77528
  5 O     0.00000   -0.00894   -0.17596
  6 O     0.00000   -0.00471    0.11768
  7 Sn   -0.00000    0.02833    0.97970
  8 Sn   -0.00000    0.02313    0.62197
  9 O    -0.90329    0.02992   -0.07985
 10 O     0.90329    0.02992   -0.07985
 11 O     0.00000   -0.01666   -0.44882
 12 O     0.00000   -0.00363   -0.00040
 13 Sn    0.00000   -0.00075   -0.00360
 14 Sn   -0.00000    0.00009   -0.01919
 15 O     0.00373   -0.00927   -0.00612
 16 O    -0.00373   -0.00927   -0.00612
 17 O     0.00000   -0.00704    0.04123
 18 O    -0.00000    0.01418   -0.01834
 19 Sn    0.00000   -0.01364    0.04892
 20 Sn   -0.00000    0.00533    0.04127
 21 O    -0.01839   -0.02482   -0.01504
 22 O     0.01839   -0.02482   -0.01504
 23 O    -0.00000    0.03336   -0.03739
 24 O    -0.00000    0.00041    1.30645
 25 Sn    0.00000   -0.01738   -2.18352
 26 Sn    0.00000   -0.00325    1.60300
 27 O    -2.41262   -0.02038   -0.79293
 28 O     2.41262   -0.02038   -0.79293
 29 O    -0.00000    0.00726   -0.21278
 30 O    -0.00000    0.01196    0.18377
 31 Sn    0.00000   -0.04193    0.99022
 32 Sn    0.00000   -0.12369    0.39357
 33 O    -0.95764   -0.03518   -0.08898
 34 O     0.95764   -0.03518   -0.08898
 35 O     0.00000   -0.04262   -0.65383
 36 O    -0.00000    0.00774    0.03636
 37 Sn    0.00000   -0.00577   -0.01590
 38 Sn    0.00000   -0.03222    0.00317
 39 O     0.01797    0.00177    0.01395
 40 O    -0.01797    0.00177    0.01395
 41 O     0.00000   -0.00729    0.02879
 42 O    -0.00000    0.01354   -0.04213
 43 Sn   -0.00000    0.01593    0.08308
 44 Sn    0.00000   -0.00919   -0.27006
 45 O    -0.02052    0.02402    0.06573
 46 O     0.02052    0.02402    0.06573
 47 O     0.00000   -0.01183   -0.05532
 48 O     0.00000   -0.00242    1.34671
 49 Sn   -0.00000    0.01053   -2.19215
 50 Sn    0.00000   -0.00721    1.64022
 51 O    -2.41241    0.02303   -0.79053
 52 O     2.41241    0.02303   -0.79053
 53 O    -0.00000    0.00077   -0.15958
 54 O     0.00000   -0.00710    0.13560
 55 Sn   -0.00000    0.01474    0.98300
 56 Sn   -0.00000    0.08671    0.39645
 57 O    -0.98784   -0.01404   -0.03209
 58 O     0.98784   -0.01404   -0.03209
 59 O    -0.00000    0.02180   -0.54897
 60 O     0.00000   -0.02616    0.04563
 61 Sn   -0.00000    0.02710   -0.02773
 62 Sn   -0.00000    0.02212   -0.00947
 63 O     0.00809    0.00875   -0.00068
 64 O    -0.00809    0.00875   -0.00068
 65 O     0.00000   -0.01069   -0.00458
 66 O     0.00000   -0.02227   -0.03724
 67 Sn    0.00000   -0.01695    0.06443
 68 Sn   -0.00000    0.06261    0.04552
 69 O    -0.02778   -0.06163    0.05049
 70 O     0.02778   -0.06163    0.05049
 71 O     0.00000   -0.01137   -0.03749
 72 O    -0.00000    0.06412    0.00272
 73 N    -0.00000    0.05155   -0.06858
 74 N     0.00000   -0.06478    0.07074

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.608059   24.435648    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.719276   26.890497    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.120072   27.818064    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:09  -3.36   +inf  -453.146604    3      1      
iter:   2  13:46:18  -4.24  -3.79  -453.159128    4      1      
iter:   3  13:49:27  -4.82  -3.51  -453.149487    3      1      
iter:   4  13:52:36  -5.14  -4.20  -453.148419    3      1      
iter:   5  13:55:45  -4.94  -4.14  -453.149144    3      1      
iter:   6  13:58:54  -5.91  -4.55  -453.149050    2      1      
iter:   7  14:02:03  -6.27  -4.65  -453.149058    2      1      
iter:   8  14:05:13  -6.19  -4.76  -453.149098    2      1      
iter:   9  14:08:22  -6.39  -4.83  -453.149183    2      1      
iter:  10  14:11:31  -7.04  -4.92  -453.148953    2      1      
iter:  11  14:14:40  -7.31  -4.96  -453.149169    2      1      
iter:  12  14:17:50  -7.97  -5.15  -453.149106    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816287, -26.236661, -0.979031) |e|*Ang

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

Kinetic:       +810.320364
Potential:     -766.999959
External:        +0.000000
XC:            -515.535871
Entropy (-ST):   -0.557467
Local:          +19.345094
--------------------------
Free energy:   -453.427839
Extrapolated:  -453.149106

Fermi level: -7.33237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45338    0.17118
  0   319     -7.44302    0.16700
  0   320     -7.32418    0.10657
  0   321     -7.18371    0.04099

  1   318     -7.46406    0.35052
  1   319     -7.44646    0.33683
  1   320     -7.32409    0.21303
  1   321     -6.84715    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34232
  1 Sn   -0.00000    0.00682   -2.22300
  2 Sn   -0.00000    0.01060    1.65373
  3 O    -2.39022   -0.00256   -0.77501
  4 O     2.39022   -0.00256   -0.77501
  5 O     0.00000   -0.00894   -0.17563
  6 O     0.00000   -0.00471    0.11795
  7 Sn   -0.00000    0.02832    0.97976
  8 Sn   -0.00000    0.02315    0.62212
  9 O    -0.90328    0.02992   -0.07965
 10 O     0.90328    0.02992   -0.07965
 11 O     0.00000   -0.01667   -0.44875
 12 O     0.00000   -0.00363   -0.00037
 13 Sn    0.00000   -0.00076   -0.00342
 14 Sn   -0.00000    0.00007   -0.01903
 15 O     0.00372   -0.00923   -0.00613
 16 O    -0.00372   -0.00923   -0.00613
 17 O     0.00000   -0.00674    0.04112
 18 O    -0.00000    0.01439   -0.01856
 19 Sn    0.00000   -0.01306    0.05034
 20 Sn    0.00000   -0.01138    0.04062
 21 O    -0.02196   -0.02238   -0.01078
 22 O     0.02196   -0.02238   -0.01078
 23 O    -0.00000    0.03191   -0.03661
 24 O    -0.00000    0.00041    1.30636
 25 Sn    0.00000   -0.01738   -2.18392
 26 Sn    0.00000   -0.00325    1.60236
 27 O    -2.41252   -0.02038   -0.79266
 28 O     2.41252   -0.02038   -0.79266
 29 O    -0.00000    0.00726   -0.21245
 30 O    -0.00000    0.01196    0.18405
 31 Sn    0.00000   -0.04194    0.99034
 32 Sn    0.00000   -0.12369    0.39369
 33 O    -0.95763   -0.03518   -0.08876
 34 O     0.95763   -0.03518   -0.08876
 35 O     0.00000   -0.04261   -0.65375
 36 O    -0.00000    0.00775    0.03645
 37 Sn    0.00000   -0.00583   -0.01588
 38 Sn    0.00000   -0.03223    0.00284
 39 O     0.01800    0.00182    0.01409
 40 O    -0.01800    0.00182    0.01409
 41 O     0.00000   -0.00746    0.02884
 42 O    -0.00000    0.01337   -0.04241
 43 Sn   -0.00000    0.01614    0.08132
 44 Sn    0.00000   -0.00725   -0.27141
 45 O    -0.01648    0.02652    0.06030
 46 O     0.01648    0.02652    0.06030
 47 O     0.00000   -0.01125   -0.05472
 48 O     0.00000   -0.00244    1.34662
 49 Sn   -0.00000    0.01053   -2.19256
 50 Sn    0.00000   -0.00721    1.63960
 51 O    -2.41230    0.02303   -0.79027
 52 O     2.41230    0.02303   -0.79027
 53 O    -0.00000    0.00077   -0.15924
 54 O     0.00000   -0.00711    0.13588
 55 Sn   -0.00000    0.01476    0.98310
 56 Sn   -0.00000    0.08671    0.39661
 57 O    -0.98783   -0.01404   -0.03189
 58 O     0.98783   -0.01404   -0.03189
 59 O    -0.00000    0.02180   -0.54891
 60 O     0.00000   -0.02617    0.04565
 61 Sn   -0.00000    0.02724   -0.02766
 62 Sn   -0.00000    0.02212   -0.00895
 63 O     0.00811    0.00866   -0.00063
 64 O    -0.00811    0.00866   -0.00063
 65 O     0.00000   -0.01091   -0.00486
 66 O     0.00000   -0.02258   -0.03766
 67 Sn    0.00000   -0.01675    0.06464
 68 Sn   -0.00000    0.06451    0.04813
 69 O    -0.02758   -0.06150    0.05013
 70 O     0.02758   -0.06150    0.05013
 71 O     0.00000   -0.01075   -0.03609
 72 O    -0.00000    0.01589    0.01197
 73 N    -0.00000    0.07270   -0.04958
 74 N     0.00000   -0.05512    0.12568

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.606993   24.435769    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.719219   26.892509    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.118238   27.821175    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:45:14  -4.31   +inf  -453.143499    3      1      
iter:   2  14:48:24  -4.41  -3.37  -453.194483    4      1      
iter:   3  14:51:33  -4.70  -3.07  -453.154309    4      1      
iter:   4  14:54:42  -5.13  -3.63  -453.151028    3      1      
iter:   5  14:57:51  -5.24  -3.98  -453.148765    3      1      
iter:   6  15:01:00  -5.90  -4.22  -453.149334    2      1      
iter:   7  15:04:09  -6.20  -4.52  -453.149083    3      1      
iter:   8  15:07:18  -6.10  -4.63  -453.149307    3      1      
iter:   9  15:10:27  -6.36  -4.77  -453.149268    3      1      
iter:  10  15:13:37  -6.92  -4.77  -453.149279    3      1      
iter:  11  15:16:46  -6.79  -4.91  -453.149195    3      1      
iter:  12  15:19:56  -7.04  -5.03  -453.149208    3      1      
iter:  13  15:23:06  -7.43  -5.12  -453.149154    3      1      

Converged after 13 iterations.

Dipole moment: (-61.816284, -26.236554, -0.978243) |e|*Ang

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

Kinetic:       +809.992105
Potential:     -766.733459
External:        +0.000000
XC:            -515.472761
Entropy (-ST):   -0.557541
Local:          +19.343733
--------------------------
Free energy:   -453.427924
Extrapolated:  -453.149154

Fermi level: -7.33183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45286    0.17119
  0   319     -7.44251    0.16701
  0   320     -7.32368    0.10659
  0   321     -7.18328    0.04102

  1   318     -7.46353    0.35053
  1   319     -7.44596    0.33685
  1   320     -7.32359    0.21307
  1   321     -6.84676    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34225
  1 Sn   -0.00000    0.00682   -2.22295
  2 Sn   -0.00000    0.01060    1.65438
  3 O    -2.38987   -0.00256   -0.77424
  4 O     2.38987   -0.00256   -0.77424
  5 O     0.00000   -0.00895   -0.17517
  6 O     0.00000   -0.00470    0.11816
  7 Sn   -0.00000    0.02832    0.97997
  8 Sn   -0.00000    0.02314    0.62220
  9 O    -0.90323    0.02992   -0.07958
 10 O     0.90323    0.02992   -0.07958
 11 O     0.00000   -0.01666   -0.44884
 12 O     0.00000   -0.00362   -0.00050
 13 Sn    0.00000   -0.00076   -0.00336
 14 Sn   -0.00000    0.00004   -0.01883
 15 O     0.00375   -0.00924   -0.00625
 16 O    -0.00375   -0.00924   -0.00625
 17 O     0.00000   -0.00682    0.04089
 18 O    -0.00000    0.01427   -0.01892
 19 Sn    0.00000   -0.01324    0.04942
 20 Sn    0.00000   -0.00265    0.04089
 21 O    -0.02091   -0.02252   -0.01299
 22 O     0.02091   -0.02252   -0.01299
 23 O    -0.00000    0.03257   -0.03615
 24 O    -0.00000    0.00041    1.30627
 25 Sn    0.00000   -0.01738   -2.18387
 26 Sn    0.00000   -0.00326    1.60301
 27 O    -2.41217   -0.02038   -0.79189
 28 O     2.41217   -0.02038   -0.79189
 29 O    -0.00000    0.00727   -0.21198
 30 O    -0.00000    0.01196    0.18426
 31 Sn    0.00000   -0.04194    0.99052
 32 Sn    0.00000   -0.12369    0.39379
 33 O    -0.95758   -0.03518   -0.08869
 34 O     0.95758   -0.03518   -0.08869
 35 O     0.00000   -0.04262   -0.65384
 36 O    -0.00000    0.00774    0.03635
 37 Sn    0.00000   -0.00584   -0.01575
 38 Sn    0.00000   -0.03223    0.00310
 39 O     0.01801    0.00182    0.01392
 40 O    -0.01801    0.00182    0.01392
 41 O     0.00000   -0.00742    0.02847
 42 O    -0.00000    0.01350   -0.04300
 43 Sn   -0.00000    0.01558    0.08330
 44 Sn    0.00000   -0.00852   -0.26884
 45 O    -0.01747    0.02573    0.06118
 46 O     0.01747    0.02573    0.06118
 47 O     0.00000   -0.01157   -0.05351
 48 O     0.00000   -0.00244    1.34654
 49 Sn   -0.00000    0.01053   -2.19251
 50 Sn    0.00000   -0.00721    1.64025
 51 O    -2.41195    0.02303   -0.78949
 52 O     2.41195    0.02303   -0.78949
 53 O    -0.00000    0.00078   -0.15877
 54 O     0.00000   -0.00711    0.13608
 55 Sn   -0.00000    0.01475    0.98328
 56 Sn   -0.00000    0.08671    0.39670
 57 O    -0.98778   -0.01404   -0.03181
 58 O     0.98778   -0.01404   -0.03181
 59 O    -0.00000    0.02180   -0.54900
 60 O     0.00000   -0.02618    0.04556
 61 Sn   -0.00000    0.02722   -0.02768
 62 Sn   -0.00000    0.02216   -0.00890
 63 O     0.00812    0.00867   -0.00080
 64 O    -0.00812    0.00867   -0.00080
 65 O     0.00000   -0.01085   -0.00503
 66 O     0.00000   -0.02249   -0.03806
 67 Sn    0.00000   -0.01647    0.06502
 68 Sn   -0.00000    0.06323    0.04640
 69 O    -0.02740   -0.06145    0.04956
 70 O     0.02740   -0.06145    0.04956
 71 O     0.00000   -0.01100   -0.03600
 72 O    -0.00000    0.03817    0.01214
 73 N     0.00000   -0.10045    0.18069
 74 N    -0.00000    0.09272   -0.12849

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.603286   24.435896    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.717362   26.903475    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.110393   27.833126    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:30:59  -3.12   +inf  -453.144200    4      1      
iter:   2  15:34:08  -3.72  -3.11  -453.238325    4      1      
iter:   3  15:37:17  -4.15  -2.86  -453.161656    4      1      
iter:   4  15:40:27  -4.57  -3.31  -453.153115    4      1      
iter:   5  15:43:36  -4.38  -3.59  -453.145457    4      1      
iter:   6  15:46:45  -4.89  -3.57  -453.147119    2      1      
iter:   7  15:49:55  -5.37  -3.97  -453.146466    3      1      
iter:   8  15:53:04  -5.49  -4.00  -453.147287    3      1      
iter:   9  15:56:13  -5.58  -4.35  -453.147680    3      1      
iter:  10  15:59:23  -5.81  -4.40  -453.147621    3      1      
iter:  11  16:02:32  -5.70  -4.52  -453.147253    3      1      
iter:  12  16:05:41  -6.54  -4.61  -453.147311    2      1      
iter:  13  16:08:50  -6.86  -4.67  -453.147346    2      1      
iter:  14  16:11:59  -6.78  -4.79  -453.147173    3      1      
iter:  15  16:15:09  -6.84  -4.93  -453.147369    3      1      
iter:  16  16:18:18  -7.75  -5.01  -453.147287    2      1      

Converged after 16 iterations.

Dipole moment: (-61.816264, -26.235975, -0.977307) |e|*Ang

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

Kinetic:       +809.335404
Potential:     -766.206648
External:        +0.000000
XC:            -515.338099
Entropy (-ST):   -0.557519
Local:          +19.340816
--------------------------
Free energy:   -453.426046
Extrapolated:  -453.147287

Fermi level: -7.33088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45194    0.17120
  0   319     -7.44162    0.16703
  0   320     -7.32266    0.10655
  0   321     -7.18236    0.04103

  1   318     -7.46259    0.35054
  1   319     -7.44507    0.33690
  1   320     -7.32257    0.21300
  1   321     -6.84586    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34257
  1 Sn   -0.00000    0.00682   -2.22195
  2 Sn   -0.00000    0.01060    1.65563
  3 O    -2.39014   -0.00256   -0.77382
  4 O     2.39014   -0.00256   -0.77382
  5 O     0.00000   -0.00894   -0.17502
  6 O     0.00000   -0.00470    0.11807
  7 Sn   -0.00000    0.02831    0.98010
  8 Sn   -0.00000    0.02314    0.62215
  9 O    -0.90323    0.02992   -0.07957
 10 O     0.90323    0.02992   -0.07957
 11 O     0.00000   -0.01666   -0.44883
 12 O     0.00000   -0.00364   -0.00037
 13 Sn    0.00000   -0.00073   -0.00343
 14 Sn   -0.00000    0.00006   -0.01895
 15 O     0.00373   -0.00926   -0.00612
 16 O    -0.00373   -0.00926   -0.00612
 17 O     0.00000   -0.00694    0.04125
 18 O    -0.00000    0.01429   -0.01868
 19 Sn    0.00000   -0.01311    0.04797
 20 Sn    0.00000   -0.00185    0.04034
 21 O    -0.01980   -0.02349   -0.01508
 22 O     0.01980   -0.02349   -0.01508
 23 O    -0.00000    0.03237   -0.03829
 24 O    -0.00000    0.00041    1.30661
 25 Sn    0.00000   -0.01738   -2.18286
 26 Sn    0.00000   -0.00325    1.60426
 27 O    -2.41243   -0.02038   -0.79147
 28 O     2.41243   -0.02038   -0.79147
 29 O    -0.00000    0.00726   -0.21185
 30 O    -0.00000    0.01196    0.18417
 31 Sn    0.00000   -0.04193    0.99066
 32 Sn    0.00000   -0.12368    0.39373
 33 O    -0.95758   -0.03518   -0.08869
 34 O     0.95758   -0.03518   -0.08869
 35 O     0.00000   -0.04262   -0.65381
 36 O    -0.00000    0.00775    0.03648
 37 Sn    0.00000   -0.00579   -0.01591
 38 Sn    0.00000   -0.03223    0.00312
 39 O     0.01801    0.00179    0.01402
 40 O    -0.01801    0.00179    0.01402
 41 O     0.00000   -0.00736    0.02885
 42 O    -0.00000    0.01352   -0.04279
 43 Sn   -0.00000    0.01529    0.08055
 44 Sn    0.00000   -0.00796   -0.27328
 45 O    -0.01874    0.02432    0.06171
 46 O     0.01874    0.02432    0.06171
 47 O     0.00000   -0.01143   -0.05539
 48 O     0.00000   -0.00245    1.34687
 49 Sn   -0.00000    0.01054   -2.19149
 50 Sn    0.00000   -0.00721    1.64150
 51 O    -2.41222    0.02303   -0.78908
 52 O     2.41222    0.02303   -0.78908
 53 O    -0.00000    0.00078   -0.15864
 54 O     0.00000   -0.00710    0.13599
 55 Sn   -0.00000    0.01475    0.98343
 56 Sn   -0.00000    0.08670    0.39663
 57 O    -0.98778   -0.01404   -0.03180
 58 O     0.98778   -0.01404   -0.03180
 59 O    -0.00000    0.02180   -0.54897
 60 O     0.00000   -0.02617    0.04568
 61 Sn   -0.00000    0.02713   -0.02780
 62 Sn   -0.00000    0.02215   -0.00914
 63 O     0.00811    0.00872   -0.00069
 64 O    -0.00811    0.00872   -0.00069
 65 O     0.00000   -0.01079   -0.00469
 66 O     0.00000   -0.02248   -0.03781
 67 Sn    0.00000   -0.01633    0.06288
 68 Sn   -0.00000    0.06346    0.04422
 69 O    -0.02728   -0.06128    0.04870
 70 O     0.02728   -0.06128    0.04870
 71 O     0.00000   -0.01099   -0.03778
 72 O    -0.00000    0.04872    0.00326
 73 N     0.00000   -0.36533    0.65001
 74 N    -0.00000    0.40248   -0.65824

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.604695   24.435953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.717628   26.902664    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.110814   27.832387    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:57  -5.24   +inf  -453.147785    3      1      
iter:   2  16:31:07  -6.06  -4.42  -453.146953    2      1      
iter:   3  16:34:16  -6.80  -4.43  -453.147632    2      1      
iter:   4  16:37:25  -7.36  -4.75  -453.147383    2      1      
iter:   5  16:40:35  -6.82  -4.88  -453.147365    3      1      
iter:   6  16:43:45  -7.45  -5.26  -453.147348    2      1      

Converged after 6 iterations.

Dipole moment: (-61.816357, -26.236118, -0.979506) |e|*Ang

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

Kinetic:       +809.317517
Potential:     -766.192608
External:        +0.000000
XC:            -515.335501
Entropy (-ST):   -0.557579
Local:          +19.342033
--------------------------
Free energy:   -453.426137
Extrapolated:  -453.147348

Fermi level: -7.33303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45413    0.17122
  0   319     -7.44375    0.16703
  0   320     -7.32489    0.10660
  0   321     -7.18431    0.04097

  1   318     -7.46480    0.35058
  1   319     -7.44720    0.33689
  1   320     -7.32480    0.21309
  1   321     -6.84778    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34161
  1 Sn   -0.00000    0.00681   -2.22357
  2 Sn   -0.00000    0.01060    1.65289
  3 O    -2.38991   -0.00256   -0.77496
  4 O     2.38991   -0.00256   -0.77496
  5 O     0.00000   -0.00895   -0.17540
  6 O     0.00000   -0.00470    0.11814
  7 Sn   -0.00000    0.02832    0.97973
  8 Sn   -0.00000    0.02313    0.62226
  9 O    -0.90324    0.02992   -0.07969
 10 O     0.90324    0.02992   -0.07969
 11 O     0.00000   -0.01667   -0.44883
 12 O     0.00000   -0.00362   -0.00050
 13 Sn    0.00000   -0.00075   -0.00355
 14 Sn   -0.00000    0.00003   -0.01917
 15 O     0.00379   -0.00924   -0.00623
 16 O    -0.00379   -0.00924   -0.00623
 17 O     0.00000   -0.00692    0.04081
 18 O    -0.00000    0.01424   -0.01881
 19 Sn    0.00000   -0.01358    0.05085
 20 Sn   -0.00000    0.00197    0.04600
 21 O    -0.02087   -0.02276   -0.01231
 22 O     0.02087   -0.02276   -0.01231
 23 O    -0.00000    0.03284   -0.03636
 24 O    -0.00000    0.00041    1.30565
 25 Sn    0.00000   -0.01738   -2.18449
 26 Sn    0.00000   -0.00325    1.60153
 27 O    -2.41221   -0.02038   -0.79261
 28 O     2.41221   -0.02038   -0.79261
 29 O    -0.00000    0.00726   -0.21223
 30 O    -0.00000    0.01197    0.18425
 31 Sn    0.00000   -0.04194    0.99025
 32 Sn    0.00000   -0.12370    0.39385
 33 O    -0.95759   -0.03517   -0.08882
 34 O     0.95759   -0.03517   -0.08882
 35 O     0.00000   -0.04262   -0.65385
 36 O    -0.00000    0.00774    0.03632
 37 Sn    0.00000   -0.00584   -0.01602
 38 Sn    0.00000   -0.03221    0.00296
 39 O     0.01802    0.00180    0.01387
 40 O    -0.01802    0.00180    0.01387
 41 O     0.00000   -0.00738    0.02850
 42 O    -0.00000    0.01346   -0.04267
 43 Sn   -0.00000    0.01601    0.08489
 44 Sn    0.00000   -0.00863   -0.26700
 45 O    -0.01842    0.02568    0.06336
 46 O     0.01842    0.02568    0.06336
 47 O     0.00000   -0.01172   -0.05434
 48 O     0.00000   -0.00246    1.34591
 49 Sn   -0.00000    0.01054   -2.19313
 50 Sn    0.00000   -0.00721    1.63876
 51 O    -2.41200    0.02303   -0.79022
 52 O     2.41200    0.02303   -0.79022
 53 O    -0.00000    0.00078   -0.15901
 54 O     0.00000   -0.00711    0.13606
 55 Sn   -0.00000    0.01474    0.98302
 56 Sn   -0.00000    0.08672    0.39675
 57 O    -0.98779   -0.01404   -0.03195
 58 O     0.98779   -0.01404   -0.03195
 59 O    -0.00000    0.02180   -0.54899
 60 O     0.00000   -0.02617    0.04554
 61 Sn   -0.00000    0.02720   -0.02777
 62 Sn   -0.00000    0.02216   -0.00926
 63 O     0.00814    0.00869   -0.00081
 64 O    -0.00814    0.00869   -0.00081
 65 O     0.00000   -0.01079   -0.00505
 66 O     0.00000   -0.02234   -0.03777
 67 Sn    0.00000   -0.01677    0.06645
 68 Sn   -0.00000    0.06302    0.04842
 69 O    -0.02786   -0.06163    0.05081
 70 O     0.02786   -0.06163    0.05081
 71 O     0.00000   -0.01108   -0.03626
 72 O    -0.00000    0.06648    0.00428
 73 N     0.00000   -0.37814    0.65094
 74 N    -0.00000    0.38247   -0.63496

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.603197   24.436045    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.716123   26.912929    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.104143   27.841854    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:16:52  -3.28   +inf  -453.142093    4      1      
iter:   2  17:20:02  -4.11  -3.54  -453.165713    4      1      
iter:   3  17:23:12  -4.62  -3.29  -453.148034    4      1      
iter:   4  17:26:23  -5.04  -3.81  -453.146316    3      1      
iter:   5  17:29:32  -4.70  -4.04  -453.145199    3      1      
iter:   6  17:32:42  -5.57  -4.22  -453.146054    3      1      
iter:   7  17:35:51  -5.50  -4.29  -453.145524    3      1      
iter:   8  17:39:00  -5.83  -4.61  -453.145607    3      1      
iter:   9  17:42:09  -5.94  -4.60  -453.145470    3      1      
iter:  10  17:45:18  -6.38  -4.77  -453.145322    3      1      
iter:  11  17:48:27  -7.13  -4.76  -453.145399    2      1      
iter:  12  17:51:36  -7.16  -4.80  -453.145384    2      1      
iter:  13  17:54:46  -7.19  -4.96  -453.145262    3      1      
iter:  14  17:57:55  -7.18  -4.98  -453.145462    3      1      
iter:  15  18:01:05  -7.60  -5.20  -453.145397    2      1      

Converged after 15 iterations.

Dipole moment: (-61.816318, -26.235643, -0.979311) |e|*Ang

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

Kinetic:       +808.970011
Potential:     -765.912105
External:        +0.000000
XC:            -515.264985
Entropy (-ST):   -0.557494
Local:          +19.340428
--------------------------
Free energy:   -453.424144
Extrapolated:  -453.145397

Fermi level: -7.33269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45384    0.17124
  0   319     -7.44344    0.16704
  0   320     -7.32445    0.10653
  0   321     -7.18411    0.04101

  1   318     -7.46447    0.35059
  1   319     -7.44689    0.33691
  1   320     -7.32435    0.21296
  1   321     -6.84758    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34232
  1 Sn   -0.00000    0.00682   -2.22280
  2 Sn   -0.00000    0.01060    1.65441
  3 O    -2.39011   -0.00256   -0.77433
  4 O     2.39011   -0.00256   -0.77433
  5 O     0.00000   -0.00895   -0.17510
  6 O     0.00000   -0.00470    0.11816
  7 Sn   -0.00000    0.02832    0.97977
  8 Sn   -0.00000    0.02314    0.62200
  9 O    -0.90323    0.02992   -0.07964
 10 O     0.90323    0.02992   -0.07964
 11 O     0.00000   -0.01666   -0.44880
 12 O     0.00000   -0.00363   -0.00041
 13 Sn    0.00000   -0.00074   -0.00352
 14 Sn   -0.00000    0.00005   -0.01905
 15 O     0.00379   -0.00925   -0.00624
 16 O    -0.00379   -0.00925   -0.00624
 17 O     0.00000   -0.00692    0.04103
 18 O    -0.00000    0.01431   -0.01902
 19 Sn    0.00000   -0.01326    0.04947
 20 Sn    0.00000   -0.00165    0.04446
 21 O    -0.01998   -0.02347   -0.01463
 22 O     0.01998   -0.02347   -0.01463
 23 O    -0.00000    0.03254   -0.03776
 24 O    -0.00000    0.00041    1.30637
 25 Sn    0.00000   -0.01738   -2.18372
 26 Sn    0.00000   -0.00325    1.60305
 27 O    -2.41241   -0.02038   -0.79198
 28 O     2.41241   -0.02038   -0.79198
 29 O    -0.00000    0.00726   -0.21193
 30 O    -0.00000    0.01196    0.18425
 31 Sn    0.00000   -0.04194    0.99032
 32 Sn    0.00000   -0.12369    0.39358
 33 O    -0.95758   -0.03518   -0.08876
 34 O     0.95758   -0.03518   -0.08876
 35 O     0.00000   -0.04262   -0.65380
 36 O    -0.00000    0.00775    0.03642
 37 Sn    0.00000   -0.00581   -0.01598
 38 Sn    0.00000   -0.03222    0.00308
 39 O     0.01806    0.00180    0.01390
 40 O    -0.01806    0.00180    0.01390
 41 O     0.00000   -0.00738    0.02864
 42 O    -0.00000    0.01346   -0.04306
 43 Sn   -0.00000    0.01554    0.08238
 44 Sn    0.00000   -0.00791   -0.27141
 45 O    -0.01909    0.02442    0.06244
 46 O     0.01909    0.02442    0.06244
 47 O     0.00000   -0.01154   -0.05510
 48 O     0.00000   -0.00245    1.34663
 49 Sn   -0.00000    0.01054   -2.19235
 50 Sn    0.00000   -0.00721    1.64028
 51 O    -2.41219    0.02303   -0.78959
 52 O     2.41219    0.02303   -0.78959
 53 O    -0.00000    0.00078   -0.15872
 54 O     0.00000   -0.00711    0.13608
 55 Sn   -0.00000    0.01475    0.98309
 56 Sn   -0.00000    0.08671    0.39649
 57 O    -0.98778   -0.01404   -0.03188
 58 O     0.98778   -0.01404   -0.03188
 59 O    -0.00000    0.02180   -0.54895
 60 O     0.00000   -0.02617    0.04562
 61 Sn   -0.00000    0.02716   -0.02784
 62 Sn   -0.00000    0.02215   -0.00920
 63 O     0.00817    0.00870   -0.00080
 64 O    -0.00817    0.00870   -0.00080
 65 O     0.00000   -0.01079   -0.00492
 66 O     0.00000   -0.02244   -0.03809
 67 Sn    0.00000   -0.01649    0.06451
 68 Sn   -0.00000    0.06344    0.04628
 69 O    -0.02757   -0.06142    0.04926
 70 O     0.02757   -0.06142    0.04926
 71 O     0.00000   -0.01104   -0.03740
 72 O    -0.00000    0.05273    0.00161
 73 N     0.00000   -0.54827    0.89706
 74 N    -0.00000    0.58988   -0.88772

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.601439   24.436132    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.714191   26.924741    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.096979   27.852309    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:13:00  -3.20   +inf  -453.139824    4      1      
iter:   2  18:16:09  -4.04  -3.54  -453.163861    4      1      
iter:   3  18:19:18  -4.56  -3.28  -453.145610    4      1      
iter:   4  18:22:27  -4.97  -3.83  -453.143698    3      1      
iter:   5  18:25:37  -4.59  -4.07  -453.142859    3      1      
iter:   6  18:28:46  -5.58  -4.19  -453.143628    3      1      
iter:   7  18:31:56  -5.62  -4.39  -453.143311    3      1      
iter:   8  18:35:05  -5.85  -4.61  -453.143498    3      1      
iter:   9  18:38:15  -6.04  -4.60  -453.142961    3      1      
iter:  10  18:41:25  -6.49  -4.65  -453.143327    2      1      
iter:  11  18:44:34  -6.63  -4.73  -453.143299    3      1      
iter:  12  18:47:43  -6.98  -4.84  -453.143149    2      1      
iter:  13  18:50:54  -7.24  -4.86  -453.143189    2      1      
iter:  14  18:54:03  -7.47  -5.03  -453.143171    2      1      

Converged after 14 iterations.

Dipole moment: (-61.816342, -26.235365, -0.978728) |e|*Ang

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

Kinetic:       +808.662241
Potential:     -765.660575
External:        +0.000000
XC:            -515.204959
Entropy (-ST):   -0.557614
Local:          +19.338929
--------------------------
Free energy:   -453.421978
Extrapolated:  -453.143171

Fermi level: -7.33251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45367    0.17124
  0   319     -7.44339    0.16709
  0   320     -7.32430    0.10655
  0   321     -7.18377    0.04096

  1   318     -7.46429    0.35059
  1   319     -7.44684    0.33702
  1   320     -7.32421    0.21301
  1   321     -6.84725    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34192
  1 Sn   -0.00000    0.00682   -2.22323
  2 Sn   -0.00000    0.01060    1.65382
  3 O    -2.39003   -0.00256   -0.77425
  4 O     2.39003   -0.00256   -0.77425
  5 O     0.00000   -0.00894   -0.17479
  6 O     0.00000   -0.00470    0.11838
  7 Sn   -0.00000    0.02832    0.97973
  8 Sn   -0.00000    0.02314    0.62208
  9 O    -0.90322    0.02992   -0.07950
 10 O     0.90322    0.02992   -0.07950
 11 O     0.00000   -0.01667   -0.44866
 12 O     0.00000   -0.00363   -0.00030
 13 Sn    0.00000   -0.00072   -0.00373
 14 Sn   -0.00000    0.00006   -0.01926
 15 O     0.00377   -0.00925   -0.00619
 16 O    -0.00377   -0.00925   -0.00619
 17 O     0.00000   -0.00692    0.04103
 18 O    -0.00000    0.01432   -0.01934
 19 Sn    0.00000   -0.01336    0.05048
 20 Sn    0.00000   -0.00053    0.04642
 21 O    -0.01925   -0.02407   -0.01550
 22 O     0.01925   -0.02407   -0.01550
 23 O    -0.00000    0.03299   -0.03651
 24 O    -0.00000    0.00041    1.30596
 25 Sn    0.00000   -0.01739   -2.18415
 26 Sn    0.00000   -0.00326    1.60245
 27 O    -2.41233   -0.02038   -0.79191
 28 O     2.41233   -0.02038   -0.79191
 29 O    -0.00000    0.00726   -0.21161
 30 O    -0.00000    0.01196    0.18448
 31 Sn    0.00000   -0.04194    0.99028
 32 Sn    0.00000   -0.12369    0.39367
 33 O    -0.95757   -0.03518   -0.08863
 34 O     0.95757   -0.03518   -0.08863
 35 O     0.00000   -0.04262   -0.65367
 36 O    -0.00000    0.00774    0.03652
 37 Sn    0.00000   -0.00583   -0.01617
 38 Sn    0.00000   -0.03221    0.00295
 39 O     0.01804    0.00178    0.01394
 40 O    -0.01804    0.00178    0.01394
 41 O     0.00000   -0.00738    0.02864
 42 O    -0.00000    0.01343   -0.04333
 43 Sn   -0.00000    0.01571    0.08405
 44 Sn    0.00000   -0.00779   -0.26960
 45 O    -0.02000    0.02402    0.06368
 46 O     0.02000    0.02402    0.06368
 47 O     0.00000   -0.01182   -0.05369
 48 O     0.00000   -0.00244    1.34622
 49 Sn   -0.00000    0.01054   -2.19278
 50 Sn    0.00000   -0.00721    1.63969
 51 O    -2.41211    0.02303   -0.78951
 52 O     2.41211    0.02303   -0.78951
 53 O    -0.00000    0.00078   -0.15840
 54 O     0.00000   -0.00711    0.13630
 55 Sn   -0.00000    0.01474    0.98305
 56 Sn   -0.00000    0.08672    0.39657
 57 O    -0.98777   -0.01404   -0.03174
 58 O     0.98777   -0.01404   -0.03174
 59 O    -0.00000    0.02180   -0.54882
 60 O     0.00000   -0.02616    0.04573
 61 Sn   -0.00000    0.02715   -0.02799
 62 Sn   -0.00000    0.02213   -0.00948
 63 O     0.00815    0.00873   -0.00077
 64 O    -0.00815    0.00873   -0.00077
 65 O     0.00000   -0.01077   -0.00496
 66 O     0.00000   -0.02240   -0.03840
 67 Sn    0.00000   -0.01666    0.06585
 68 Sn   -0.00000    0.06338    0.04814
 69 O    -0.02774   -0.06163    0.04979
 70 O     0.02774   -0.06163    0.04979
 71 O     0.00000   -0.01121   -0.03634
 72 O    -0.00000    0.05892    0.00015
 73 N     0.00000   -0.70792    1.11085
 74 N    -0.00000    0.76596   -1.06086

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.599940   24.436227    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.711875   26.937252    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.090427   27.862820    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:35  -3.21   +inf  -453.147511    3      1      
iter:   2  19:15:45  -4.10  -3.73  -453.137596    4      1      
iter:   3  19:18:55  -4.64  -3.46  -453.144073    3      1      
iter:   4  19:22:04  -4.35  -4.12  -453.143095    3      1      
iter:   5  19:25:14  -5.39  -4.40  -453.143241    3      1      
iter:   6  19:28:23  -5.80  -4.54  -453.142831    3      1      
iter:   7  19:31:33  -5.94  -4.49  -453.143277    2      1      
iter:   8  19:34:43  -5.95  -4.56  -453.143055    3      1      
iter:   9  19:37:52  -6.46  -4.80  -453.143145    2      1      
iter:  10  19:41:01  -6.75  -4.83  -453.142923    2      1      
iter:  11  19:44:11  -7.08  -4.91  -453.143233    2      1      
iter:  12  19:47:20  -7.56  -4.96  -453.143040    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816401, -26.234586, -0.979618) |e|*Ang

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

Kinetic:       +808.532881
Potential:     -765.555963
External:        +0.000000
XC:            -515.178855
Entropy (-ST):   -0.557613
Local:          +19.337703
--------------------------
Free energy:   -453.421847
Extrapolated:  -453.143040

Fermi level: -7.33343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45464    0.17126
  0   319     -7.44428    0.16708
  0   320     -7.32527    0.10658
  0   321     -7.18444    0.04087

  1   318     -7.46529    0.35064
  1   319     -7.44774    0.33700
  1   320     -7.32518    0.21307
  1   321     -6.84788    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34160
  1 Sn   -0.00000    0.00682   -2.22338
  2 Sn   -0.00000    0.01060    1.65354
  3 O    -2.39010   -0.00256   -0.77493
  4 O     2.39010   -0.00256   -0.77493
  5 O     0.00000   -0.00895   -0.17532
  6 O     0.00000   -0.00471    0.11820
  7 Sn   -0.00000    0.02833    0.97962
  8 Sn   -0.00000    0.02314    0.62194
  9 O    -0.90326    0.02992   -0.07959
 10 O     0.90326    0.02992   -0.07959
 11 O     0.00000   -0.01667   -0.44859
 12 O     0.00000   -0.00363   -0.00016
 13 Sn    0.00000   -0.00073   -0.00397
 14 Sn   -0.00000    0.00010   -0.01932
 15 O     0.00376   -0.00924   -0.00610
 16 O    -0.00376   -0.00924   -0.00610
 17 O     0.00000   -0.00694    0.04121
 18 O    -0.00000    0.01428   -0.01891
 19 Sn    0.00000   -0.01348    0.05132
 20 Sn   -0.00000    0.00171    0.04983
 21 O    -0.01861   -0.02436   -0.01540
 22 O     0.01861   -0.02436   -0.01540
 23 O    -0.00000    0.03364   -0.03565
 24 O    -0.00000    0.00041    1.30565
 25 Sn    0.00000   -0.01739   -2.18430
 26 Sn    0.00000   -0.00325    1.60218
 27 O    -2.41240   -0.02038   -0.79257
 28 O     2.41240   -0.02038   -0.79257
 29 O    -0.00000    0.00726   -0.21214
 30 O    -0.00000    0.01197    0.18429
 31 Sn    0.00000   -0.04194    0.99016
 32 Sn    0.00000   -0.12370    0.39352
 33 O    -0.95760   -0.03519   -0.08872
 34 O     0.95760   -0.03519   -0.08872
 35 O     0.00000   -0.04262   -0.65361
 36 O    -0.00000    0.00773    0.03658
 37 Sn    0.00000   -0.00585   -0.01621
 38 Sn    0.00000   -0.03220    0.00305
 39 O     0.01803    0.00175    0.01405
 40 O    -0.01803    0.00175    0.01405
 41 O     0.00000   -0.00739    0.02881
 42 O    -0.00000    0.01343   -0.04262
 43 Sn   -0.00000    0.01617    0.08597
 44 Sn    0.00000   -0.00809   -0.26822
 45 O    -0.02101    0.02365    0.06606
 46 O     0.02101    0.02365    0.06606
 47 O     0.00000   -0.01214   -0.05339
 48 O     0.00000   -0.00245    1.34591
 49 Sn   -0.00000    0.01054   -2.19294
 50 Sn    0.00000   -0.00721    1.63941
 51 O    -2.41218    0.02303   -0.79018
 52 O     2.41218    0.02303   -0.79018
 53 O    -0.00000    0.00078   -0.15892
 54 O     0.00000   -0.00711    0.13611
 55 Sn   -0.00000    0.01474    0.98295
 56 Sn   -0.00000    0.08672    0.39643
 57 O    -0.98780   -0.01404   -0.03183
 58 O     0.98780   -0.01404   -0.03183
 59 O    -0.00000    0.02180   -0.54874
 60 O     0.00000   -0.02616    0.04584
 61 Sn   -0.00000    0.02717   -0.02808
 62 Sn   -0.00000    0.02209   -0.00957
 63 O     0.00813    0.00875   -0.00066
 64 O    -0.00813    0.00875   -0.00066
 65 O     0.00000   -0.01072   -0.00479
 66 O     0.00000   -0.02228   -0.03793
 67 Sn    0.00000   -0.01720    0.06685
 68 Sn   -0.00000    0.06331    0.04913
 69 O    -0.02790   -0.06202    0.05068
 70 O     0.02790   -0.06202    0.05068
 71 O     0.00000   -0.01146   -0.03598
 72 O    -0.00000    0.06609   -0.00117
 73 N     0.00000   -0.82699    1.16857
 74 N    -0.00000    0.72705   -1.07758

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.599204   24.436372    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.709165   26.949672    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.083558   27.872554    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:08:59  -3.23   +inf  -453.151893    3      1      
iter:   2  20:12:08  -4.07  -3.54  -453.137081    4      1      
iter:   3  20:15:17  -4.55  -3.22  -453.144263    4      1      
iter:   4  20:18:26  -4.80  -4.21  -453.144111    3      1      
iter:   5  20:21:35  -4.72  -4.31  -453.143438    3      1      
iter:   6  20:24:43  -5.72  -4.38  -453.143762    3      1      
iter:   7  20:27:52  -6.15  -4.69  -453.143668    3      1      
iter:   8  20:31:01  -6.12  -4.82  -453.143796    3      1      
iter:   9  20:34:10  -6.28  -4.78  -453.143466    2      1      
iter:  10  20:37:19  -6.62  -4.79  -453.143577    2      1      
iter:  11  20:40:29  -7.28  -4.99  -453.143721    2      1      
iter:  12  20:43:39  -7.80  -5.29  -453.143643    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816403, -26.234372, -0.979648) |e|*Ang

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

Kinetic:       +808.525957
Potential:     -765.553706
External:        +0.000000
XC:            -515.174184
Entropy (-ST):   -0.557532
Local:          +19.337056
--------------------------
Free energy:   -453.422409
Extrapolated:  -453.143643

Fermi level: -7.33312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45433    0.17126
  0   319     -7.44398    0.16708
  0   320     -7.32489    0.10654
  0   321     -7.18428    0.04092

  1   318     -7.46497    0.35063
  1   319     -7.44743    0.33700
  1   320     -7.32480    0.21297
  1   321     -6.84772    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34200
  1 Sn   -0.00000    0.00681   -2.22312
  2 Sn   -0.00000    0.01060    1.65409
  3 O    -2.39015   -0.00256   -0.77486
  4 O     2.39015   -0.00256   -0.77486
  5 O     0.00000   -0.00894   -0.17530
  6 O     0.00000   -0.00471    0.11819
  7 Sn   -0.00000    0.02832    0.97961
  8 Sn   -0.00000    0.02314    0.62189
  9 O    -0.90325    0.02992   -0.07957
 10 O     0.90325    0.02992   -0.07957
 11 O     0.00000   -0.01667   -0.44851
 12 O     0.00000   -0.00363   -0.00011
 13 Sn    0.00000   -0.00075   -0.00388
 14 Sn   -0.00000    0.00010   -0.01935
 15 O     0.00376   -0.00926   -0.00603
 16 O    -0.00376   -0.00926   -0.00603
 17 O     0.00000   -0.00692    0.04128
 18 O    -0.00000    0.01434   -0.01880
 19 Sn    0.00000   -0.01332    0.05090
 20 Sn   -0.00000    0.00046    0.05270
 21 O    -0.01865   -0.02438   -0.01524
 22 O     0.01865   -0.02438   -0.01524
 23 O    -0.00000    0.03350   -0.03670
 24 O    -0.00000    0.00041    1.30604
 25 Sn    0.00000   -0.01739   -2.18404
 26 Sn    0.00000   -0.00325    1.60273
 27 O    -2.41245   -0.02038   -0.79251
 28 O     2.41245   -0.02038   -0.79251
 29 O    -0.00000    0.00726   -0.21211
 30 O    -0.00000    0.01197    0.18428
 31 Sn    0.00000   -0.04194    0.99015
 32 Sn    0.00000   -0.12369    0.39347
 33 O    -0.95760   -0.03518   -0.08869
 34 O     0.95760   -0.03518   -0.08869
 35 O     0.00000   -0.04262   -0.65352
 36 O    -0.00000    0.00773    0.03665
 37 Sn    0.00000   -0.00584   -0.01616
 38 Sn    0.00000   -0.03221    0.00305
 39 O     0.01803    0.00177    0.01412
 40 O    -0.01803    0.00177    0.01412
 41 O     0.00000   -0.00739    0.02907
 42 O    -0.00000    0.01341   -0.04245
 43 Sn   -0.00000    0.01623    0.08464
 44 Sn    0.00000   -0.00780   -0.27078
 45 O    -0.02145    0.02330    0.06645
 46 O     0.02145    0.02330    0.06645
 47 O     0.00000   -0.01208   -0.05467
 48 O     0.00000   -0.00242    1.34631
 49 Sn   -0.00000    0.01054   -2.19268
 50 Sn    0.00000   -0.00721    1.63996
 51 O    -2.41223    0.02303   -0.79012
 52 O     2.41223    0.02303   -0.79012
 53 O    -0.00000    0.00077   -0.15891
 54 O     0.00000   -0.00711    0.13610
 55 Sn   -0.00000    0.01474    0.98293
 56 Sn   -0.00000    0.08672    0.39638
 57 O    -0.98780   -0.01404   -0.03181
 58 O     0.98780   -0.01404   -0.03181
 59 O    -0.00000    0.02180   -0.54866
 60 O     0.00000   -0.02616    0.04590
 61 Sn   -0.00000    0.02718   -0.02799
 62 Sn   -0.00000    0.02209   -0.00962
 63 O     0.00813    0.00875   -0.00057
 64 O    -0.00813    0.00875   -0.00057
 65 O     0.00000   -0.01076   -0.00465
 66 O     0.00000   -0.02235   -0.03782
 67 Sn    0.00000   -0.01738    0.06584
 68 Sn   -0.00000    0.06369    0.04838
 69 O    -0.02793   -0.06208    0.05070
 70 O     0.02793   -0.06208    0.05070
 71 O     0.00000   -0.01142   -0.03671
 72 O    -0.00000    0.06285   -0.00569
 73 N     0.00000   -0.77020    1.12073
 74 N    -0.00000    0.73123   -1.13348

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.599724   24.436531    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.705711   26.963146    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.075969   27.880384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:05:30  -3.20   +inf  -453.166636    3      1      
iter:   2  21:08:40  -3.90  -3.26  -453.152133    5      1      
iter:   3  21:11:49  -4.31  -2.91  -453.147171    4      1      
iter:   4  21:14:58  -4.88  -3.82  -453.145267    3      1      
iter:   5  21:18:07  -4.87  -3.84  -453.144981    3      1      
iter:   6  21:21:16  -4.93  -3.91  -453.145947    3      1      
iter:   7  21:24:25  -5.40  -4.34  -453.145705    3      1      
iter:   8  21:27:34  -5.76  -4.42  -453.146098    3      1      
iter:   9  21:30:43  -6.03  -4.46  -453.145531    3      1      
iter:  10  21:33:52  -6.39  -4.50  -453.145447    3      1      
iter:  11  21:37:01  -6.47  -4.52  -453.145906    3      1      
iter:  12  21:40:11  -6.69  -4.60  -453.145591    3      1      
iter:  13  21:43:20  -6.99  -4.72  -453.145736    3      1      
iter:  14  21:46:29  -7.34  -4.85  -453.145749    2      1      
iter:  15  21:49:39  -7.47  -4.90  -453.145789    2      1      

Converged after 15 iterations.

Dipole moment: (-61.816444, -26.234267, -0.981868) |e|*Ang

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

Kinetic:       +808.903108
Potential:     -765.863197
External:        +0.000000
XC:            -515.246555
Entropy (-ST):   -0.557256
Local:          +19.339484
--------------------------
Free energy:   -453.424417
Extrapolated:  -453.145789

Fermi level: -7.33479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45605    0.17128
  0   319     -7.44548    0.16701
  0   320     -7.32641    0.10646
  0   321     -7.18586    0.04090

  1   318     -7.46673    0.35070
  1   319     -7.44895    0.33687
  1   320     -7.32633    0.21282
  1   321     -6.84922    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34234
  1 Sn   -0.00000    0.00681   -2.22333
  2 Sn   -0.00000    0.01060    1.65276
  3 O    -2.39082   -0.00256   -0.77628
  4 O     2.39082   -0.00256   -0.77628
  5 O     0.00000   -0.00893   -0.17632
  6 O     0.00000   -0.00471    0.11765
  7 Sn   -0.00000    0.02833    0.97945
  8 Sn   -0.00000    0.02314    0.62174
  9 O    -0.90335    0.02992   -0.07983
 10 O     0.90335    0.02992   -0.07983
 11 O     0.00000   -0.01666   -0.44869
 12 O     0.00000   -0.00363   -0.00020
 13 Sn    0.00000   -0.00070   -0.00385
 14 Sn   -0.00000    0.00007   -0.01930
 15 O     0.00377   -0.00925   -0.00606
 16 O    -0.00377   -0.00925   -0.00606
 17 O     0.00000   -0.00690    0.04143
 18 O    -0.00000    0.01442   -0.01815
 19 Sn    0.00000   -0.01341    0.05128
 20 Sn    0.00000   -0.00178    0.05628
 21 O    -0.01920   -0.02420   -0.01361
 22 O     0.01920   -0.02420   -0.01361
 23 O    -0.00000    0.03314   -0.03721
 24 O    -0.00000    0.00041    1.30639
 25 Sn    0.00000   -0.01738   -2.18425
 26 Sn    0.00000   -0.00325    1.60140
 27 O    -2.41311   -0.02038   -0.79393
 28 O     2.41311   -0.02038   -0.79393
 29 O    -0.00000    0.00726   -0.21314
 30 O    -0.00000    0.01197    0.18374
 31 Sn    0.00000   -0.04194    0.98998
 32 Sn    0.00000   -0.12370    0.39332
 33 O    -0.95770   -0.03518   -0.08895
 34 O     0.95770   -0.03518   -0.08895
 35 O     0.00000   -0.04262   -0.65371
 36 O    -0.00000    0.00775    0.03658
 37 Sn    0.00000   -0.00588   -0.01631
 38 Sn    0.00000   -0.03220    0.00308
 39 O     0.01805    0.00178    0.01410
 40 O    -0.01805    0.00178    0.01410
 41 O     0.00000   -0.00740    0.02935
 42 O    -0.00000    0.01331   -0.04180
 43 Sn   -0.00000    0.01633    0.08373
 44 Sn    0.00000   -0.00723   -0.27270
 45 O    -0.02121    0.02348    0.06694
 46 O     0.02121    0.02348    0.06694
 47 O     0.00000   -0.01179   -0.05597
 48 O     0.00000   -0.00242    1.34665
 49 Sn   -0.00000    0.01054   -2.19289
 50 Sn    0.00000   -0.00721    1.63863
 51 O    -2.41290    0.02303   -0.79153
 52 O     2.41290    0.02303   -0.79153
 53 O    -0.00000    0.00077   -0.15993
 54 O     0.00000   -0.00711    0.13556
 55 Sn   -0.00000    0.01474    0.98275
 56 Sn   -0.00000    0.08672    0.39622
 57 O    -0.98790   -0.01404   -0.03208
 58 O     0.98790   -0.01404   -0.03208
 59 O    -0.00000    0.02179   -0.54885
 60 O     0.00000   -0.02617    0.04578
 61 Sn   -0.00000    0.02718   -0.02798
 62 Sn   -0.00000    0.02212   -0.00948
 63 O     0.00814    0.00873   -0.00059
 64 O    -0.00814    0.00873   -0.00059
 65 O     0.00000   -0.01078   -0.00448
 66 O     0.00000   -0.02237   -0.03715
 67 Sn    0.00000   -0.01728    0.06588
 68 Sn   -0.00000    0.06394    0.04860
 69 O    -0.02818   -0.06204    0.05127
 70 O     0.02818   -0.06204    0.05127
 71 O     0.00000   -0.01136   -0.03746
 72 O    -0.00000    0.05954   -0.00741
 73 N     0.00000   -0.49519    0.85140
 74 N    -0.00000    0.63625   -0.91911

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.600920   24.436574    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.702435   26.977493    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.068232   27.888053    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:16  -3.15   +inf  -453.162020    4      1      
iter:   2  22:02:25  -3.92  -3.30  -453.145783    4      1      
iter:   3  22:05:35  -4.38  -3.06  -453.148375    4      1      
iter:   4  22:08:44  -4.75  -3.76  -453.147630    3      1      
iter:   5  22:11:53  -4.66  -3.88  -453.147082    3      1      
iter:   6  22:15:02  -4.99  -3.95  -453.148521    3      1      
iter:   7  22:18:11  -5.40  -4.23  -453.147875    3      1      
iter:   8  22:21:21  -5.59  -4.44  -453.147734    3      1      
iter:   9  22:24:29  -6.08  -4.49  -453.147536    3      1      
iter:  10  22:27:38  -6.11  -4.47  -453.147722    3      1      
iter:  11  22:30:48  -6.38  -4.63  -453.147830    3      1      
iter:  12  22:33:56  -6.91  -4.70  -453.147576    2      1      
iter:  13  22:37:07  -6.97  -4.66  -453.147952    3      1      
iter:  14  22:40:17  -7.18  -4.82  -453.147872    3      1      
iter:  15  22:43:26  -7.54  -4.95  -453.147810    2      1      

Converged after 15 iterations.

Dipole moment: (-61.816430, -26.234304, -0.980874) |e|*Ang

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

Kinetic:       +809.378942
Potential:     -766.247578
External:        +0.000000
XC:            -515.341948
Entropy (-ST):   -0.557346
Local:          +19.341448
--------------------------
Free energy:   -453.426483
Extrapolated:  -453.147810

Fermi level: -7.33373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45498    0.17128
  0   319     -7.44458    0.16708
  0   320     -7.32527    0.10642
  0   321     -7.18503    0.04097

  1   318     -7.46559    0.35065
  1   319     -7.44805    0.33701
  1   320     -7.32518    0.21274
  1   321     -6.84844    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34184
  1 Sn   -0.00000    0.00681   -2.22320
  2 Sn   -0.00000    0.01060    1.65339
  3 O    -2.39032   -0.00256   -0.77553
  4 O     2.39032   -0.00256   -0.77553
  5 O     0.00000   -0.00894   -0.17590
  6 O     0.00000   -0.00471    0.11789
  7 Sn   -0.00000    0.02832    0.97945
  8 Sn   -0.00000    0.02313    0.62195
  9 O    -0.90327    0.02993   -0.07979
 10 O     0.90327    0.02993   -0.07979
 11 O     0.00000   -0.01666   -0.44861
 12 O     0.00000   -0.00362   -0.00022
 13 Sn    0.00000   -0.00077   -0.00388
 14 Sn   -0.00000    0.00006   -0.01969
 15 O     0.00379   -0.00923   -0.00613
 16 O    -0.00379   -0.00923   -0.00613
 17 O     0.00000   -0.00683    0.04137
 18 O    -0.00000    0.01447   -0.01852
 19 Sn    0.00000   -0.01348    0.05113
 20 Sn    0.00000   -0.00306    0.05715
 21 O    -0.01965   -0.02393   -0.01337
 22 O     0.01965   -0.02393   -0.01337
 23 O    -0.00000    0.03304   -0.03768
 24 O    -0.00000    0.00041    1.30588
 25 Sn    0.00000   -0.01738   -2.18412
 26 Sn    0.00000   -0.00325    1.60204
 27 O    -2.41262   -0.02038   -0.79317
 28 O     2.41262   -0.02038   -0.79317
 29 O    -0.00000    0.00726   -0.21271
 30 O    -0.00000    0.01196    0.18399
 31 Sn    0.00000   -0.04194    0.98998
 32 Sn    0.00000   -0.12369    0.39354
 33 O    -0.95762   -0.03518   -0.08890
 34 O     0.95762   -0.03518   -0.08890
 35 O     0.00000   -0.04262   -0.65362
 36 O    -0.00000    0.00773    0.03656
 37 Sn    0.00000   -0.00586   -0.01638
 38 Sn    0.00000   -0.03218    0.00267
 39 O     0.01807    0.00178    0.01405
 40 O    -0.01807    0.00178    0.01405
 41 O     0.00000   -0.00745    0.02927
 42 O    -0.00000    0.01326   -0.04214
 43 Sn   -0.00000    0.01647    0.08336
 44 Sn    0.00000   -0.00715   -0.27343
 45 O    -0.02091    0.02393    0.06630
 46 O     0.02091    0.02393    0.06630
 47 O     0.00000   -0.01178   -0.05623
 48 O     0.00000   -0.00245    1.34615
 49 Sn   -0.00000    0.01054   -2.19276
 50 Sn    0.00000   -0.00721    1.63927
 51 O    -2.41240    0.02302   -0.79078
 52 O     2.41240    0.02302   -0.79078
 53 O    -0.00000    0.00078   -0.15951
 54 O     0.00000   -0.00711    0.13581
 55 Sn   -0.00000    0.01474    0.98276
 56 Sn   -0.00000    0.08672    0.39645
 57 O    -0.98782   -0.01404   -0.03203
 58 O     0.98782   -0.01404   -0.03203
 59 O    -0.00000    0.02180   -0.54877
 60 O     0.00000   -0.02616    0.04574
 61 Sn   -0.00000    0.02723   -0.02798
 62 Sn   -0.00000    0.02210   -0.00977
 63 O     0.00818    0.00870   -0.00065
 64 O    -0.00818    0.00870   -0.00065
 65 O     0.00000   -0.01082   -0.00466
 66 O     0.00000   -0.02238   -0.03749
 67 Sn    0.00000   -0.01732    0.06568
 68 Sn   -0.00000    0.06412    0.04851
 69 O    -0.02818   -0.06207    0.05143
 70 O     0.02818   -0.06207    0.05143
 71 O     0.00000   -0.01126   -0.03735
 72 O    -0.00000    0.05915   -0.00861
 73 N     0.00000   -0.33987    0.55379
 74 N    -0.00000    0.34745   -0.55797

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.603451   24.436370    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.702440   26.977147    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.068294   27.884630    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:03  -4.27   +inf  -453.162378    4      1      
iter:   2  22:59:12  -4.46  -3.40  -453.145699    4      1      
iter:   3  23:02:22  -4.75  -3.07  -453.149249    4      1      
iter:   4  23:05:31  -5.26  -3.93  -453.148361    3      1      
iter:   5  23:08:40  -5.66  -3.92  -453.148812    3      1      
iter:   6  23:11:49  -5.68  -4.09  -453.149295    3      1      
iter:   7  23:14:59  -5.58  -4.43  -453.149228    3      1      
iter:   8  23:18:08  -5.49  -4.54  -453.149338    3      1      
iter:   9  23:21:18  -6.65  -4.55  -453.149165    2      1      
iter:  10  23:24:28  -6.86  -4.63  -453.149225    3      1      
iter:  11  23:27:37  -7.12  -4.67  -453.149297    3      1      
iter:  12  23:30:47  -6.95  -4.82  -453.149143    3      1      
iter:  13  23:33:58  -7.36  -4.87  -453.149208    3      1      
iter:  14  23:37:08  -7.47  -4.97  -453.149265    3      1      

Converged after 14 iterations.

Dipole moment: (-61.816454, -26.234065, -0.985032) |e|*Ang

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

Kinetic:       +809.817328
Potential:     -766.602945
External:        +0.000000
XC:            -515.428318
Entropy (-ST):   -0.557420
Local:          +19.343380
--------------------------
Free energy:   -453.427975
Extrapolated:  -453.149265

Fermi level: -7.33726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45840    0.17124
  0   319     -7.44812    0.16708
  0   320     -7.32890    0.10647
  0   321     -7.18848    0.04094

  1   318     -7.46905    0.35060
  1   319     -7.45159    0.33702
  1   320     -7.32881    0.21284
  1   321     -6.85188    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34249
  1 Sn   -0.00000    0.00682   -2.22328
  2 Sn   -0.00000    0.01060    1.65335
  3 O    -2.39070   -0.00256   -0.77548
  4 O     2.39070   -0.00256   -0.77548
  5 O     0.00000   -0.00893   -0.17561
  6 O     0.00000   -0.00471    0.11803
  7 Sn   -0.00000    0.02832    0.97949
  8 Sn   -0.00000    0.02314    0.62171
  9 O    -0.90329    0.02993   -0.07966
 10 O     0.90329    0.02993   -0.07966
 11 O     0.00000   -0.01666   -0.44870
 12 O     0.00000   -0.00361   -0.00035
 13 Sn    0.00000   -0.00078   -0.00346
 14 Sn   -0.00000    0.00005   -0.01891
 15 O     0.00378   -0.00923   -0.00617
 16 O    -0.00378   -0.00923   -0.00617
 17 O     0.00000   -0.00680    0.04111
 18 O    -0.00000    0.01445   -0.01834
 19 Sn    0.00000   -0.01335    0.05033
 20 Sn    0.00000   -0.00328    0.05250
 21 O    -0.02055   -0.02304   -0.01281
 22 O     0.02055   -0.02304   -0.01281
 23 O    -0.00000    0.03262   -0.03905
 24 O    -0.00000    0.00041    1.30653
 25 Sn    0.00000   -0.01739   -2.18420
 26 Sn    0.00000   -0.00325    1.60200
 27 O    -2.41299   -0.02038   -0.79313
 28 O     2.41299   -0.02038   -0.79313
 29 O    -0.00000    0.00726   -0.21242
 30 O    -0.00000    0.01196    0.18413
 31 Sn    0.00000   -0.04194    0.99003
 32 Sn    0.00000   -0.12369    0.39328
 33 O    -0.95764   -0.03518   -0.08878
 34 O     0.95764   -0.03518   -0.08878
 35 O     0.00000   -0.04262   -0.65372
 36 O    -0.00000    0.00774    0.03646
 37 Sn    0.00000   -0.00587   -0.01591
 38 Sn    0.00000   -0.03220    0.00330
 39 O     0.01805    0.00181    0.01404
 40 O    -0.01805    0.00181    0.01404
 41 O     0.00000   -0.00747    0.02907
 42 O    -0.00000    0.01333   -0.04207
 43 Sn   -0.00000    0.01625    0.08283
 44 Sn    0.00000   -0.00731   -0.27404
 45 O    -0.01952    0.02477    0.06420
 46 O     0.01952    0.02477    0.06420
 47 O     0.00000   -0.01154   -0.05769
 48 O     0.00000   -0.00242    1.34680
 49 Sn   -0.00000    0.01054   -2.19283
 50 Sn    0.00000   -0.00721    1.63922
 51 O    -2.41278    0.02303   -0.79074
 52 O     2.41278    0.02303   -0.79074
 53 O    -0.00000    0.00077   -0.15922
 54 O     0.00000   -0.00711    0.13595
 55 Sn   -0.00000    0.01475    0.98281
 56 Sn   -0.00000    0.08672    0.39621
 57 O    -0.98784   -0.01404   -0.03191
 58 O     0.98784   -0.01404   -0.03191
 59 O    -0.00000    0.02180   -0.54887
 60 O     0.00000   -0.02617    0.04565
 61 Sn   -0.00000    0.02726   -0.02765
 62 Sn   -0.00000    0.02212   -0.00895
 63 O     0.00816    0.00867   -0.00068
 64 O    -0.00816    0.00867   -0.00068
 65 O     0.00000   -0.01086   -0.00483
 66 O     0.00000   -0.02247   -0.03741
 67 Sn    0.00000   -0.01712    0.06505
 68 Sn   -0.00000    0.06399    0.04687
 69 O    -0.02791   -0.06192    0.05039
 70 O     0.02791   -0.06192    0.05039
 71 O     0.00000   -0.01107   -0.03860
 72 O    -0.00000    0.05858   -0.00447
 73 N     0.00000   -0.13352    0.28403
 74 N    -0.00000    0.18091   -0.28135

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.613822   24.435689    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.700354   26.987459    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.060855   27.879952    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:04  -3.04   +inf  -453.233453    4      1      
iter:   2  23:46:14  -3.27  -2.86  -453.290247    6      1      
iter:   3  23:49:23  -3.65  -2.57  -453.164895    4      1      
iter:   4  23:52:32  -4.30  -3.13  -453.154150    3      1      
iter:   5  23:55:42  -4.43  -3.37  -453.149475    2      1      
iter:   6  23:58:51  -4.54  -3.53  -453.149891    4      1      
iter:   7  00:02:00  -4.45  -3.74  -453.148199    4      1      
iter:   8  00:05:09  -4.89  -3.76  -453.147598    3      1      
iter:   9  00:08:19  -4.83  -3.90  -453.146819    4      1      
iter:  10  00:11:28  -5.68  -4.06  -453.146659    3      1      
iter:  11  00:14:37  -5.57  -4.10  -453.147358    3      1      
iter:  12  00:17:46  -5.73  -4.10  -453.146771    3      1      
iter:  13  00:20:55  -5.99  -4.36  -453.146795    3      1      
iter:  14  00:24:04  -6.29  -4.42  -453.146754    3      1      
iter:  15  00:27:13  -6.37  -4.51  -453.146680    3      1      
iter:  16  00:30:22  -6.97  -4.80  -453.146625    2      1      
iter:  17  00:33:31  -7.26  -4.88  -453.146624    2      1      
iter:  18  00:36:40  -7.39  -4.95  -453.146566    2      1      
iter:  19  00:39:49  -7.49  -5.04  -453.146567    2      1      

Converged after 19 iterations.

Dipole moment: (-61.816392, -26.235479, -0.984127) |e|*Ang

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

Kinetic:       +811.350651
Potential:     -767.822848
External:        +0.000000
XC:            -515.740440
Entropy (-ST):   -0.557583
Local:          +19.344862
--------------------------
Free energy:   -453.425358
Extrapolated:  -453.146567

Fermi level: -7.33644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45749    0.17120
  0   319     -7.44746    0.16715
  0   320     -7.32806    0.10646
  0   321     -7.18772    0.04097

  1   318     -7.46817    0.35055
  1   319     -7.45096    0.33717
  1   320     -7.32797    0.21282
  1   321     -6.85120    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34120
  1 Sn   -0.00000    0.00681   -2.22323
  2 Sn   -0.00000    0.01060    1.65386
  3 O    -2.38968   -0.00256   -0.77508
  4 O     2.38968   -0.00256   -0.77508
  5 O     0.00000   -0.00894   -0.17573
  6 O     0.00000   -0.00470    0.11776
  7 Sn   -0.00000    0.02831    0.97989
  8 Sn   -0.00000    0.02312    0.62217
  9 O    -0.90329    0.02993   -0.07979
 10 O     0.90329    0.02993   -0.07979
 11 O     0.00000   -0.01665   -0.44882
 12 O     0.00000   -0.00359   -0.00023
 13 Sn    0.00000   -0.00089   -0.00360
 14 Sn    0.00000   -0.00009   -0.01902
 15 O     0.00366   -0.00915   -0.00607
 16 O    -0.00366   -0.00915   -0.00607
 17 O     0.00000   -0.00650    0.04129
 18 O    -0.00000    0.01449   -0.01884
 19 Sn    0.00000   -0.01352    0.05073
 20 Sn    0.00000   -0.00669    0.04494
 21 O    -0.02265   -0.02105   -0.00937
 22 O     0.02265   -0.02105   -0.00937
 23 O    -0.00000    0.03273   -0.03379
 24 O    -0.00000    0.00041    1.30525
 25 Sn    0.00000   -0.01738   -2.18414
 26 Sn    0.00000   -0.00325    1.60249
 27 O    -2.41198   -0.02038   -0.79274
 28 O     2.41198   -0.02038   -0.79274
 29 O    -0.00000    0.00726   -0.21255
 30 O    -0.00000    0.01196    0.18386
 31 Sn    0.00000   -0.04194    0.99043
 32 Sn    0.00000   -0.12369    0.39374
 33 O    -0.95765   -0.03517   -0.08890
 34 O     0.95765   -0.03517   -0.08890
 35 O     0.00000   -0.04263   -0.65383
 36 O    -0.00000    0.00773    0.03663
 37 Sn    0.00000   -0.00596   -0.01639
 38 Sn    0.00000   -0.03216    0.00260
 39 O     0.01790    0.00187    0.01416
 40 O    -0.01790    0.00187    0.01416
 41 O     0.00000   -0.00759    0.02890
 42 O    -0.00000    0.01334   -0.04314
 43 Sn   -0.00000    0.01579    0.08642
 44 Sn    0.00000   -0.00845   -0.26867
 45 O    -0.01538    0.02849    0.06084
 46 O     0.01538    0.02849    0.06084
 47 O     0.00000   -0.01163   -0.05226
 48 O     0.00000   -0.00246    1.34550
 49 Sn   -0.00000    0.01054   -2.19277
 50 Sn    0.00000   -0.00721    1.63974
 51 O    -2.41177    0.02303   -0.79034
 52 O     2.41177    0.02303   -0.79034
 53 O    -0.00000    0.00078   -0.15934
 54 O     0.00000   -0.00711    0.13568
 55 Sn   -0.00000    0.01476    0.98321
 56 Sn   -0.00000    0.08673    0.39670
 57 O    -0.98784   -0.01405   -0.03203
 58 O     0.98784   -0.01405   -0.03203
 59 O    -0.00000    0.02178   -0.54900
 60 O     0.00000   -0.02619    0.04571
 61 Sn   -0.00000    0.02748   -0.02807
 62 Sn   -0.00000    0.02222   -0.00871
 63 O     0.00802    0.00852   -0.00063
 64 O    -0.00802    0.00852   -0.00063
 65 O     0.00000   -0.01105   -0.00486
 66 O     0.00000   -0.02268   -0.03788
 67 Sn    0.00000   -0.01639    0.06728
 68 Sn   -0.00000    0.06376    0.04793
 69 O    -0.02769   -0.06181    0.05158
 70 O     0.02769   -0.06181    0.05158
 71 O     0.00000   -0.01100   -0.03412
 72 O    -0.00000    0.02427    0.02020
 73 N    -0.00000    0.57563   -0.80257
 74 N     0.00000   -0.57229    0.83317

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.617552   24.435660    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.701017   26.988700    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.056951   27.880166    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:46  -4.10   +inf  -453.143785    4      1      
iter:   2  00:48:55  -4.49  -3.55  -453.172919    4      1      
iter:   3  00:52:04  -4.93  -3.25  -453.150957    4      1      
iter:   4  00:55:12  -5.37  -3.84  -453.149516    3      1      
iter:   5  00:58:21  -5.41  -4.08  -453.148234    3      1      
iter:   6  01:01:30  -5.81  -4.39  -453.149266    2      1      
iter:   7  01:04:39  -5.92  -4.21  -453.148160    3      1      
iter:   8  01:07:48  -6.08  -4.73  -453.148391    3      1      
iter:   9  01:10:57  -6.40  -4.72  -453.148223    3      1      
iter:  10  01:14:07  -6.86  -4.75  -453.148199    3      1      
iter:  11  01:17:16  -6.92  -4.89  -453.148179    3      1      
iter:  12  01:20:25  -7.35  -4.96  -453.148241    3      1      
iter:  13  01:23:34  -7.45  -5.10  -453.148126    3      1      

Converged after 13 iterations.

Dipole moment: (-61.816291, -26.236858, -0.979198) |e|*Ang

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

Kinetic:       +811.041656
Potential:     -767.575136
External:        +0.000000
XC:            -515.677834
Entropy (-ST):   -0.557691
Local:          +19.342034
--------------------------
Free energy:   -453.426971
Extrapolated:  -453.148126

Fermi level: -7.33296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45406    0.17122
  0   319     -7.44410    0.16719
  0   320     -7.32461    0.10647
  0   321     -7.18400    0.04088

  1   318     -7.46475    0.35059
  1   319     -7.44760    0.33727
  1   320     -7.32452    0.21285
  1   321     -6.84746    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34177
  1 Sn   -0.00000    0.00681   -2.22272
  2 Sn   -0.00000    0.01060    1.65450
  3 O    -2.38994   -0.00256   -0.77435
  4 O     2.38994   -0.00256   -0.77435
  5 O     0.00000   -0.00894   -0.17529
  6 O     0.00000   -0.00470    0.11809
  7 Sn   -0.00000    0.02831    0.97976
  8 Sn   -0.00000    0.02312    0.62214
  9 O    -0.90322    0.02993   -0.07966
 10 O     0.90322    0.02993   -0.07966
 11 O     0.00000   -0.01663   -0.44874
 12 O     0.00000   -0.00356   -0.00026
 13 Sn    0.00000   -0.00096   -0.00366
 14 Sn    0.00000   -0.00014   -0.01934
 15 O     0.00375   -0.00912   -0.00629
 16 O    -0.00375   -0.00912   -0.00629
 17 O     0.00000   -0.00634    0.04118
 18 O    -0.00000    0.01454   -0.01907
 19 Sn    0.00000   -0.01345    0.04799
 20 Sn    0.00000   -0.00818    0.03972
 21 O    -0.02420   -0.01960   -0.00990
 22 O     0.02420   -0.01960   -0.00990
 23 O    -0.00000    0.03218   -0.03714
 24 O    -0.00000    0.00041    1.30582
 25 Sn    0.00000   -0.01738   -2.18365
 26 Sn    0.00000   -0.00325    1.60313
 27 O    -2.41224   -0.02038   -0.79200
 28 O     2.41224   -0.02038   -0.79200
 29 O    -0.00000    0.00726   -0.21211
 30 O    -0.00000    0.01196    0.18419
 31 Sn    0.00000   -0.04194    0.99027
 32 Sn    0.00000   -0.12367    0.39369
 33 O    -0.95758   -0.03517   -0.08877
 34 O     0.95758   -0.03517   -0.08877
 35 O     0.00000   -0.04264   -0.65372
 36 O    -0.00000    0.00771    0.03661
 37 Sn    0.00000   -0.00600   -0.01638
 38 Sn    0.00000   -0.03211    0.00215
 39 O     0.01797    0.00189    0.01401
 40 O    -0.01797    0.00189    0.01401
 41 O     0.00000   -0.00767    0.02886
 42 O    -0.00000    0.01332   -0.04331
 43 Sn   -0.00000    0.01552    0.08399
 44 Sn    0.00000   -0.00846   -0.27033
 45 O    -0.01404    0.02946    0.05682
 46 O     0.01404    0.02946    0.05682
 47 O     0.00000   -0.01140   -0.05506
 48 O     0.00000   -0.00246    1.34608
 49 Sn   -0.00000    0.01054   -2.19227
 50 Sn    0.00000   -0.00721    1.64037
 51 O    -2.41203    0.02303   -0.78961
 52 O     2.41203    0.02303   -0.78961
 53 O    -0.00000    0.00078   -0.15890
 54 O     0.00000   -0.00711    0.13600
 55 Sn   -0.00000    0.01476    0.98307
 56 Sn   -0.00000    0.08672    0.39668
 57 O    -0.98778   -0.01406   -0.03189
 58 O     0.98778   -0.01406   -0.03189
 59 O    -0.00000    0.02178   -0.54890
 60 O     0.00000   -0.02620    0.04567
 61 Sn   -0.00000    0.02763   -0.02808
 62 Sn   -0.00000    0.02222   -0.00880
 63 O     0.00810    0.00845   -0.00078
 64 O    -0.00810    0.00845   -0.00078
 65 O     0.00000   -0.01116   -0.00505
 66 O     0.00000   -0.02277   -0.03798
 67 Sn    0.00000   -0.01604    0.06460
 68 Sn   -0.00000    0.06368    0.04469
 69 O    -0.02752   -0.06176    0.04924
 70 O     0.02752   -0.06176    0.04924
 71 O     0.00000   -0.01070   -0.03679
 72 O    -0.00000    0.00858    0.01718
 73 N    -0.00000    0.42393   -0.58502
 74 N     0.00000   -0.42220    0.60658

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.624711   24.435841    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.702278   26.991017    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.049236   27.880372    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:31:29  -3.53   +inf  -453.145134    4      1      
iter:   2  01:34:38  -3.98  -3.32  -453.197060    4      1      
iter:   3  01:37:47  -4.47  -3.04  -453.156333    4      1      
iter:   4  01:40:57  -4.89  -3.56  -453.153077    3      1      
iter:   5  01:44:06  -4.87  -3.78  -453.149866    3      1      
iter:   6  01:47:15  -5.38  -4.05  -453.151631    3      1      
iter:   7  01:50:25  -5.38  -4.04  -453.149474    4      1      
iter:   8  01:53:34  -5.40  -4.29  -453.150100    3      1      
iter:   9  01:56:44  -5.79  -4.45  -453.149893    3      1      
iter:  10  01:59:54  -6.26  -4.45  -453.149840    3      1      
iter:  11  02:03:03  -6.37  -4.57  -453.149729    3      1      
iter:  12  02:06:13  -6.70  -4.65  -453.149846    3      1      
iter:  13  02:09:22  -7.16  -4.81  -453.149777    2      1      
iter:  14  02:12:32  -7.34  -4.89  -453.149883    2      1      
iter:  15  02:15:42  -7.16  -4.93  -453.149801    3      1      
iter:  16  02:18:52  -7.97  -5.14  -453.149804    2      1      

Converged after 16 iterations.

Dipole moment: (-61.816266, -26.238430, -0.979316) |e|*Ang

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

Kinetic:       +810.451094
Potential:     -767.105004
External:        +0.000000
XC:            -515.558642
Entropy (-ST):   -0.557512
Local:          +19.341503
--------------------------
Free energy:   -453.428560
Extrapolated:  -453.149804

Fermi level: -7.33245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45342    0.17117
  0   319     -7.44351    0.16717
  0   320     -7.32395    0.10640
  0   321     -7.18391    0.04103

  1   318     -7.46411    0.35049
  1   319     -7.44702    0.33722
  1   320     -7.32386    0.21269
  1   321     -6.84739    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34281
  1 Sn   -0.00000    0.00681   -2.22175
  2 Sn   -0.00000    0.01060    1.65586
  3 O    -2.38993   -0.00256   -0.77395
  4 O     2.38993   -0.00256   -0.77395
  5 O     0.00000   -0.00893   -0.17555
  6 O     0.00000   -0.00470    0.11784
  7 Sn   -0.00000    0.02831    0.98009
  8 Sn   -0.00000    0.02311    0.62222
  9 O    -0.90325    0.02994   -0.07969
 10 O     0.90325    0.02994   -0.07969
 11 O     0.00000   -0.01662   -0.44889
 12 O     0.00000   -0.00354   -0.00035
 13 Sn    0.00000   -0.00103   -0.00346
 14 Sn    0.00000   -0.00023   -0.01914
 15 O     0.00375   -0.00907   -0.00631
 16 O    -0.00375   -0.00907   -0.00631
 17 O     0.00000   -0.00610    0.04120
 18 O    -0.00000    0.01461   -0.01880
 19 Sn    0.00000   -0.01347    0.04595
 20 Sn    0.00000   -0.01078    0.04080
 21 O    -0.02660   -0.01730   -0.00727
 22 O     0.02660   -0.01730   -0.00727
 23 O    -0.00000    0.03176   -0.03782
 24 O    -0.00000    0.00041    1.30685
 25 Sn    0.00000   -0.01738   -2.18267
 26 Sn    0.00000   -0.00325    1.60449
 27 O    -2.41223   -0.02038   -0.79159
 28 O     2.41223   -0.02038   -0.79159
 29 O    -0.00000    0.00726   -0.21237
 30 O    -0.00000    0.01196    0.18394
 31 Sn    0.00000   -0.04194    0.99059
 32 Sn    0.00000   -0.12366    0.39374
 33 O    -0.95761   -0.03517   -0.08880
 34 O     0.95761   -0.03517   -0.08880
 35 O     0.00000   -0.04265   -0.65386
 36 O    -0.00000    0.00770    0.03657
 37 Sn    0.00000   -0.00608   -0.01628
 38 Sn    0.00000   -0.03207    0.00200
 39 O     0.01795    0.00194    0.01405
 40 O    -0.01795    0.00194    0.01405
 41 O     0.00000   -0.00779    0.02900
 42 O    -0.00000    0.01325   -0.04325
 43 Sn   -0.00000    0.01525    0.08311
 44 Sn    0.00000   -0.00881   -0.27138
 45 O    -0.01175    0.03129    0.05387
 46 O     0.01175    0.03129    0.05387
 47 O     0.00000   -0.01116   -0.05591
 48 O     0.00000   -0.00245    1.34711
 49 Sn   -0.00000    0.01054   -2.19130
 50 Sn    0.00000   -0.00721    1.64173
 51 O    -2.41201    0.02303   -0.78920
 52 O     2.41201    0.02303   -0.78920
 53 O    -0.00000    0.00077   -0.15916
 54 O     0.00000   -0.00711    0.13575
 55 Sn   -0.00000    0.01476    0.98341
 56 Sn   -0.00000    0.08672    0.39676
 57 O    -0.98780   -0.01406   -0.03192
 58 O     0.98780   -0.01406   -0.03192
 59 O    -0.00000    0.02177   -0.54905
 60 O     0.00000   -0.02621    0.04557
 61 Sn   -0.00000    0.02781   -0.02795
 62 Sn   -0.00000    0.02226   -0.00832
 63 O     0.00810    0.00835   -0.00076
 64 O    -0.00810    0.00835   -0.00076
 65 O     0.00000   -0.01129   -0.00497
 66 O     0.00000   -0.02288   -0.03773
 67 Sn    0.00000   -0.01561    0.06313
 68 Sn   -0.00000    0.06332    0.04154
 69 O    -0.02733   -0.06168    0.04868
 70 O     0.02733   -0.06168    0.04868
 71 O     0.00000   -0.01043   -0.03732
 72 O     0.00000   -0.00214    0.00723
 73 N    -0.00000    0.11590   -0.16789
 74 N     0.00000   -0.11435    0.16994

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.631353   24.435852    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.702106   26.995983    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.040717   27.881780    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:23  -3.47   +inf  -453.144291    3      1      
iter:   2  02:33:32  -3.95  -3.31  -453.200262    4      1      
iter:   3  02:36:41  -4.44  -3.03  -453.156065    4      1      
iter:   4  02:39:50  -4.82  -3.56  -453.152060    3      1      
iter:   5  02:42:58  -4.78  -3.90  -453.148316    4      1      
iter:   6  02:46:07  -5.41  -3.84  -453.149349    3      1      
iter:   7  02:49:16  -5.70  -4.15  -453.149396    3      1      
iter:   8  02:52:24  -5.78  -4.33  -453.149844    3      1      
iter:   9  02:55:33  -6.09  -4.60  -453.149961    3      1      
iter:  10  02:58:42  -6.35  -4.64  -453.149869    3      1      
iter:  11  03:01:50  -6.42  -4.74  -453.149829    3      1      
iter:  12  03:04:59  -6.89  -4.80  -453.149923    2      1      
iter:  13  03:08:08  -7.29  -4.88  -453.149832    2      1      
iter:  14  03:11:17  -7.52  -5.02  -453.149832    2      1      

Converged after 14 iterations.

Dipole moment: (-61.816308, -26.239759, -0.980357) |e|*Ang

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

Kinetic:       +810.073319
Potential:     -766.800095
External:        +0.000000
XC:            -515.485824
Entropy (-ST):   -0.557573
Local:          +19.341554
--------------------------
Free energy:   -453.428619
Extrapolated:  -453.149832

Fermi level: -7.33376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45482    0.17120
  0   319     -7.44488    0.16719
  0   320     -7.32529    0.10641
  0   321     -7.18512    0.04099

  1   318     -7.46550    0.35055
  1   319     -7.44840    0.33727
  1   320     -7.32519    0.21271
  1   321     -6.84859    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.34206
  1 Sn   -0.00000    0.00682   -2.22319
  2 Sn   -0.00000    0.01060    1.65414
  3 O    -2.38980   -0.00256   -0.77419
  4 O     2.38980   -0.00256   -0.77419
  5 O     0.00000   -0.00894   -0.17513
  6 O     0.00000   -0.00470    0.11820
  7 Sn   -0.00000    0.02831    0.97990
  8 Sn   -0.00000    0.02311    0.62220
  9 O    -0.90323    0.02994   -0.07958
 10 O     0.90323    0.02994   -0.07958
 11 O     0.00000   -0.01661   -0.44874
 12 O     0.00000   -0.00351   -0.00036
 13 Sn    0.00000   -0.00108   -0.00333
 14 Sn    0.00000   -0.00029   -0.01927
 15 O     0.00380   -0.00902   -0.00632
 16 O    -0.00380   -0.00902   -0.00632
 17 O     0.00000   -0.00595    0.04099
 18 O    -0.00000    0.01466   -0.01923
 19 Sn    0.00000   -0.01369    0.04843
 20 Sn    0.00000   -0.01518    0.04430
 21 O    -0.02922   -0.01531   -0.00362
 22 O     0.02922   -0.01531   -0.00362
 23 O    -0.00000    0.03155   -0.03558
 24 O    -0.00000    0.00041    1.30610
 25 Sn    0.00000   -0.01738   -2.18411
 26 Sn    0.00000   -0.00325    1.60277
 27 O    -2.41210   -0.02038   -0.79184
 28 O     2.41210   -0.02038   -0.79184
 29 O    -0.00000    0.00726   -0.21194
 30 O    -0.00000    0.01196    0.18430
 31 Sn    0.00000   -0.04195    0.99041
 32 Sn    0.00000   -0.12367    0.39372
 33 O    -0.95759   -0.03517   -0.08868
 34 O     0.95759   -0.03517   -0.08868
 35 O     0.00000   -0.04265   -0.65371
 36 O    -0.00000    0.00768    0.03657
 37 Sn    0.00000   -0.00615   -0.01634
 38 Sn    0.00000   -0.03204    0.00162
 39 O     0.01798    0.00198    0.01409
 40 O    -0.01798    0.00198    0.01409
 41 O     0.00000   -0.00790    0.02873
 42 O    -0.00000    0.01311   -0.04368
 43 Sn   -0.00000    0.01551    0.08662
 44 Sn    0.00000   -0.00865   -0.26618
 45 O    -0.00919    0.03368    0.05205
 46 O     0.00919    0.03368    0.05205
 47 O     0.00000   -0.01115   -0.05397
 48 O     0.00000   -0.00246    1.34636
 49 Sn   -0.00000    0.01054   -2.19274
 50 Sn    0.00000   -0.00721    1.64001
 51 O    -2.41189    0.02303   -0.78945
 52 O     2.41189    0.02303   -0.78945
 53 O    -0.00000    0.00078   -0.15874
 54 O     0.00000   -0.00711    0.13611
 55 Sn   -0.00000    0.01477    0.98321
 56 Sn   -0.00000    0.08673    0.39676
 57 O    -0.98778   -0.01406   -0.03181
 58 O     0.98778   -0.01406   -0.03181
 59 O    -0.00000    0.02176   -0.54892
 60 O     0.00000   -0.02622    0.04553
 61 Sn   -0.00000    0.02796   -0.02787
 62 Sn   -0.00000    0.02228   -0.00810
 63 O     0.00814    0.00825   -0.00075
 64 O    -0.00814    0.00825   -0.00075
 65 O     0.00000   -0.01138   -0.00528
 66 O     0.00000   -0.02292   -0.03802
 67 Sn    0.00000   -0.01542    0.06630
 68 Sn   -0.00000    0.06344    0.04542
 69 O    -0.02758   -0.06179    0.04985
 70 O     0.02758   -0.06179    0.04985
 71 O     0.00000   -0.01026   -0.03537
 72 O     0.00000   -0.00395    0.00511
 73 N     0.00000   -0.07400    0.07994
 74 N    -0.00000    0.07149   -0.06621

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.637705   24.435702    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.701332   27.001956    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.032344   27.883539    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:26:04  -3.47   +inf  -453.146296    3      1      
iter:   2  03:29:13  -4.19  -3.69  -453.163150    4      1      
iter:   3  03:32:22  -4.69  -3.42  -453.150907    4      1      
iter:   4  03:35:31  -5.09  -4.00  -453.149936    3      1      
iter:   5  03:38:40  -5.01  -4.23  -453.149466    3      1      
iter:   6  03:41:50  -5.54  -4.41  -453.149642    3      1      
iter:   7  03:44:59  -5.80  -4.50  -453.149592    3      1      
iter:   8  03:48:08  -6.01  -4.72  -453.149527    3      1      
iter:   9  03:51:17  -6.51  -4.76  -453.149837    3      1      
iter:  10  03:54:27  -6.47  -4.69  -453.149463    3      1      
iter:  11  03:57:37  -7.11  -4.86  -453.149498    2      1      
iter:  12  04:00:46  -7.34  -4.98  -453.149482    2      1      
iter:  13  04:03:56  -7.93  -5.11  -453.149554    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816337, -26.240862, -0.982175) |e|*Ang

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

Kinetic:       +809.879832
Potential:     -766.646375
External:        +0.000000
XC:            -515.446323
Entropy (-ST):   -0.557480
Local:          +19.342052
--------------------------
Free energy:   -453.428294
Extrapolated:  -453.149554

Fermi level: -7.33513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45615    0.17119
  0   319     -7.44621    0.16717
  0   320     -7.32661    0.10638
  0   321     -7.18661    0.04103

  1   318     -7.46683    0.35053
  1   319     -7.44973    0.33724
  1   320     -7.32652    0.21266
  1   321     -6.85007    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34238
  1 Sn   -0.00000    0.00681   -2.22350
  2 Sn   -0.00000    0.01060    1.65349
  3 O    -2.38982   -0.00256   -0.77454
  4 O     2.38982   -0.00256   -0.77454
  5 O     0.00000   -0.00893   -0.17531
  6 O     0.00000   -0.00470    0.11814
  7 Sn   -0.00000    0.02831    0.97986
  8 Sn   -0.00000    0.02311    0.62220
  9 O    -0.90325    0.02994   -0.07964
 10 O     0.90325    0.02994   -0.07964
 11 O     0.00000   -0.01661   -0.44879
 12 O     0.00000   -0.00349   -0.00047
 13 Sn    0.00000   -0.00112   -0.00314
 14 Sn    0.00000   -0.00035   -0.01918
 15 O     0.00380   -0.00898   -0.00636
 16 O    -0.00380   -0.00898   -0.00636
 17 O     0.00000   -0.00585    0.04083
 18 O    -0.00000    0.01472   -0.01926
 19 Sn    0.00000   -0.01378    0.04928
 20 Sn    0.00000   -0.02009    0.04441
 21 O    -0.03172   -0.01359   -0.00020
 22 O     0.03172   -0.01359   -0.00020
 23 O    -0.00000    0.03105   -0.03480
 24 O    -0.00000    0.00041    1.30642
 25 Sn    0.00000   -0.01738   -2.18443
 26 Sn    0.00000   -0.00325    1.60211
 27 O    -2.41212   -0.02038   -0.79219
 28 O     2.41212   -0.02038   -0.79219
 29 O    -0.00000    0.00726   -0.21213
 30 O    -0.00000    0.01196    0.18424
 31 Sn    0.00000   -0.04196    0.99038
 32 Sn    0.00000   -0.12367    0.39370
 33 O    -0.95762   -0.03517   -0.08873
 34 O     0.95762   -0.03517   -0.08873
 35 O     0.00000   -0.04266   -0.65376
 36 O    -0.00000    0.00767    0.03650
 37 Sn    0.00000   -0.00620   -0.01637
 38 Sn    0.00000   -0.03201    0.00142
 39 O     0.01797    0.00201    0.01408
 40 O    -0.01797    0.00201    0.01408
 41 O     0.00000   -0.00801    0.02862
 42 O    -0.00000    0.01298   -0.04378
 43 Sn   -0.00000    0.01567    0.08785
 44 Sn    0.00000   -0.00851   -0.26457
 45 O    -0.00669    0.03585    0.05002
 46 O     0.00669    0.03585    0.05002
 47 O     0.00000   -0.01093   -0.05365
 48 O     0.00000   -0.00244    1.34668
 49 Sn   -0.00000    0.01054   -2.19306
 50 Sn    0.00000   -0.00721    1.63936
 51 O    -2.41190    0.02303   -0.78980
 52 O     2.41190    0.02303   -0.78980
 53 O    -0.00000    0.00077   -0.15892
 54 O     0.00000   -0.00711    0.13605
 55 Sn   -0.00000    0.01478    0.98316
 56 Sn   -0.00000    0.08674    0.39678
 57 O    -0.98781   -0.01407   -0.03187
 58 O     0.98781   -0.01407   -0.03187
 59 O    -0.00000    0.02176   -0.54898
 60 O     0.00000   -0.02623    0.04539
 61 Sn   -0.00000    0.02811   -0.02777
 62 Sn   -0.00000    0.02231   -0.00770
 63 O     0.00813    0.00816   -0.00077
 64 O    -0.00813    0.00816   -0.00077
 65 O     0.00000   -0.01145   -0.00540
 66 O     0.00000   -0.02300   -0.03804
 67 Sn    0.00000   -0.01524    0.06743
 68 Sn   -0.00000    0.06367    0.04644
 69 O    -0.02773   -0.06179    0.05048
 70 O     0.02773   -0.06179    0.05048
 71 O     0.00000   -0.00998   -0.03461
 72 O     0.00000   -0.02169    0.00328
 73 N     0.00000   -0.18617    0.20707
 74 N    -0.00000    0.19833   -0.18522

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.643274   24.435445    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.699795   27.009092    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.023955   27.886531    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:44  -3.44   +inf  -453.144242    3      1      
iter:   2  04:27:54  -4.13  -3.58  -453.170264    4      1      
iter:   3  04:31:03  -4.64  -3.28  -453.150475    4      1      
iter:   4  04:34:12  -5.05  -3.91  -453.149057    3      1      
iter:   5  04:37:21  -4.88  -4.25  -453.148057    3      1      
iter:   6  04:40:31  -5.61  -4.24  -453.148521    2      1      
iter:   7  04:43:39  -6.00  -4.50  -453.148551    3      1      
iter:   8  04:46:48  -6.07  -4.75  -453.148881    3      1      
iter:   9  04:49:57  -6.48  -4.65  -453.148643    3      1      
iter:  10  04:53:07  -6.54  -4.77  -453.148680    3      1      
iter:  11  04:56:16  -6.90  -4.91  -453.148689    2      1      
iter:  12  04:59:26  -7.05  -4.96  -453.148558    2      1      
iter:  13  05:02:37  -7.88  -5.13  -453.148614    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816342, -26.241827, -0.983245) |e|*Ang

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

Kinetic:       +809.753778
Potential:     -766.546951
External:        +0.000000
XC:            -515.419427
Entropy (-ST):   -0.557595
Local:          +19.342782
--------------------------
Free energy:   -453.427412
Extrapolated:  -453.148614

Fermi level: -7.33617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45719    0.17118
  0   319     -7.44738    0.16723
  0   320     -7.32771    0.10641
  0   321     -7.18753    0.04099

  1   318     -7.46787    0.35053
  1   319     -7.45091    0.33735
  1   320     -7.32762    0.21272
  1   321     -6.85099    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34200
  1 Sn   -0.00000    0.00682   -2.22363
  2 Sn   -0.00000    0.01060    1.65335
  3 O    -2.38981   -0.00256   -0.77453
  4 O     2.38981   -0.00256   -0.77453
  5 O     0.00000   -0.00893   -0.17511
  6 O     0.00000   -0.00469    0.11832
  7 Sn   -0.00000    0.02830    0.97983
  8 Sn   -0.00000    0.02310    0.62220
  9 O    -0.90323    0.02994   -0.07950
 10 O     0.90323    0.02994   -0.07950
 11 O     0.00000   -0.01660   -0.44865
 12 O     0.00000   -0.00346   -0.00037
 13 Sn    0.00000   -0.00119   -0.00305
 14 Sn    0.00000   -0.00042   -0.01920
 15 O     0.00381   -0.00893   -0.00635
 16 O    -0.00381   -0.00893   -0.00635
 17 O     0.00000   -0.00567    0.04083
 18 O    -0.00000    0.01479   -0.01919
 19 Sn    0.00000   -0.01391    0.04887
 20 Sn    0.00000   -0.02353    0.04182
 21 O    -0.03339   -0.01232    0.00188
 22 O     0.03339   -0.01232    0.00188
 23 O    -0.00000    0.03068   -0.03497
 24 O    -0.00000    0.00041    1.30604
 25 Sn    0.00000   -0.01738   -2.18456
 26 Sn    0.00000   -0.00325    1.60198
 27 O    -2.41211   -0.02038   -0.79217
 28 O     2.41211   -0.02038   -0.79217
 29 O    -0.00000    0.00726   -0.21194
 30 O    -0.00000    0.01196    0.18442
 31 Sn    0.00000   -0.04196    0.99034
 32 Sn    0.00000   -0.12367    0.39369
 33 O    -0.95760   -0.03517   -0.08860
 34 O     0.95760   -0.03517   -0.08860
 35 O     0.00000   -0.04266   -0.65362
 36 O    -0.00000    0.00766    0.03661
 37 Sn    0.00000   -0.00625   -0.01643
 38 Sn    0.00000   -0.03198    0.00117
 39 O     0.01796    0.00205    0.01416
 40 O    -0.01796    0.00205    0.01416
 41 O     0.00000   -0.00811    0.02864
 42 O    -0.00000    0.01291   -0.04374
 43 Sn   -0.00000    0.01574    0.08806
 44 Sn    0.00000   -0.00861   -0.26413
 45 O    -0.00458    0.03773    0.04778
 46 O     0.00458    0.03773    0.04778
 47 O     0.00000   -0.01072   -0.05389
 48 O     0.00000   -0.00244    1.34630
 49 Sn   -0.00000    0.01054   -2.19319
 50 Sn    0.00000   -0.00721    1.63922
 51 O    -2.41190    0.02302   -0.78978
 52 O     2.41190    0.02302   -0.78978
 53 O    -0.00000    0.00078   -0.15872
 54 O     0.00000   -0.00711    0.13622
 55 Sn   -0.00000    0.01479    0.98313
 56 Sn   -0.00000    0.08674    0.39678
 57 O    -0.98778   -0.01407   -0.03173
 58 O     0.98778   -0.01407   -0.03173
 59 O    -0.00000    0.02175   -0.54885
 60 O     0.00000   -0.02624    0.04545
 61 Sn   -0.00000    0.02825   -0.02776
 62 Sn   -0.00000    0.02235   -0.00745
 63 O     0.00814    0.00807   -0.00074
 64 O    -0.00814    0.00807   -0.00074
 65 O     0.00000   -0.01156   -0.00548
 66 O     0.00000   -0.02309   -0.03787
 67 Sn    0.00000   -0.01502    0.06741
 68 Sn   -0.00000    0.06365    0.04596
 69 O    -0.02775   -0.06182    0.05067
 70 O     0.02775   -0.06182    0.05067
 71 O     0.00000   -0.00981   -0.03455
 72 O     0.00000   -0.03341   -0.00069
 73 N     0.00000   -0.25200    0.24353
 74 N    -0.00000    0.28097   -0.31270

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.647160   24.434931    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.697130   27.015688    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.015896   27.890036    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:23:35  -3.51   +inf  -453.146537    3      1      
iter:   2  05:26:44  -4.36  -3.92  -453.151491    3      1      
iter:   3  05:29:53  -4.88  -3.80  -453.147782    3      1      
iter:   4  05:33:02  -5.24  -4.16  -453.147533    3      1      
iter:   5  05:36:11  -5.00  -4.28  -453.147547    3      1      
iter:   6  05:39:20  -5.87  -4.51  -453.147528    2      1      
iter:   7  05:42:29  -6.09  -4.61  -453.147564    3      1      
iter:   8  05:45:38  -6.22  -4.72  -453.147055    3      1      
iter:   9  05:48:47  -6.58  -4.66  -453.147549    2      1      
iter:  10  05:51:57  -6.67  -4.82  -453.147487    3      1      
iter:  11  05:55:07  -7.19  -4.93  -453.147360    2      1      
iter:  12  05:58:16  -7.12  -4.93  -453.147405    2      1      
iter:  13  06:01:26  -7.68  -5.19  -453.147403    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816331, -26.242556, -0.983462) |e|*Ang

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

Kinetic:       +809.640291
Potential:     -766.456893
External:        +0.000000
XC:            -515.394999
Entropy (-ST):   -0.557682
Local:          +19.343039
--------------------------
Free energy:   -453.426244
Extrapolated:  -453.147403

Fermi level: -7.33651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45753    0.17118
  0   319     -7.44781    0.16726
  0   320     -7.32811    0.10644
  0   321     -7.18767    0.04092

  1   318     -7.46823    0.35054
  1   319     -7.45135    0.33743
  1   320     -7.32802    0.21279
  1   321     -6.85113    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.34176
  1 Sn   -0.00000    0.00681   -2.22353
  2 Sn   -0.00000    0.01060    1.65319
  3 O    -2.38994   -0.00256   -0.77472
  4 O     2.38994   -0.00256   -0.77472
  5 O     0.00000   -0.00893   -0.17523
  6 O     0.00000   -0.00469    0.11823
  7 Sn   -0.00000    0.02830    0.97971
  8 Sn   -0.00000    0.02310    0.62214
  9 O    -0.90322    0.02994   -0.07963
 10 O     0.90322    0.02994   -0.07963
 11 O     0.00000   -0.01659   -0.44871
 12 O     0.00000   -0.00345   -0.00038
 13 Sn    0.00000   -0.00125   -0.00304
 14 Sn    0.00000   -0.00049   -0.01927
 15 O     0.00381   -0.00891   -0.00643
 16 O    -0.00381   -0.00891   -0.00643
 17 O     0.00000   -0.00557    0.04087
 18 O    -0.00000    0.01481   -0.01920
 19 Sn    0.00000   -0.01403    0.04819
 20 Sn    0.00000   -0.02378    0.03483
 21 O    -0.03426   -0.01166    0.00276
 22 O     0.03426   -0.01166    0.00276
 23 O    -0.00000    0.03058   -0.03533
 24 O    -0.00000    0.00041    1.30580
 25 Sn    0.00000   -0.01738   -2.18446
 26 Sn    0.00000   -0.00325    1.60182
 27 O    -2.41224   -0.02038   -0.79237
 28 O     2.41224   -0.02038   -0.79237
 29 O    -0.00000    0.00726   -0.21205
 30 O    -0.00000    0.01196    0.18434
 31 Sn    0.00000   -0.04196    0.99021
 32 Sn    0.00000   -0.12367    0.39363
 33 O    -0.95759   -0.03516   -0.08872
 34 O     0.95759   -0.03516   -0.08872
 35 O     0.00000   -0.04267   -0.65368
 36 O    -0.00000    0.00765    0.03660
 37 Sn    0.00000   -0.00627   -0.01655
 38 Sn    0.00000   -0.03196    0.00093
 39 O     0.01795    0.00208    0.01408
 40 O    -0.01795    0.00208    0.01408
 41 O     0.00000   -0.00815    0.02859
 42 O    -0.00000    0.01291   -0.04385
 43 Sn   -0.00000    0.01557    0.08843
 44 Sn    0.00000   -0.00915   -0.26358
 45 O    -0.00311    0.03926    0.04601
 46 O     0.00311    0.03926    0.04601
 47 O     0.00000   -0.01060   -0.05419
 48 O     0.00000   -0.00245    1.34606
 49 Sn   -0.00000    0.01054   -2.19309
 50 Sn    0.00000   -0.00721    1.63907
 51 O    -2.41203    0.02302   -0.78997
 52 O     2.41203    0.02302   -0.78997
 53 O    -0.00000    0.00077   -0.15884
 54 O     0.00000   -0.00711    0.13614
 55 Sn   -0.00000    0.01479    0.98300
 56 Sn   -0.00000    0.08674    0.39674
 57 O    -0.98778   -0.01407   -0.03186
 58 O     0.98778   -0.01407   -0.03186
 59 O    -0.00000    0.02175   -0.54891
 60 O     0.00000   -0.02625    0.04541
 61 Sn   -0.00000    0.02834   -0.02783
 62 Sn   -0.00000    0.02239   -0.00734
 63 O     0.00812    0.00801   -0.00081
 64 O    -0.00812    0.00801   -0.00081
 65 O     0.00000   -0.01162   -0.00553
 66 O     0.00000   -0.02316   -0.03779
 67 Sn    0.00000   -0.01475    0.06729
 68 Sn   -0.00000    0.06344    0.04497
 69 O    -0.02778   -0.06179    0.05053
 70 O     0.02778   -0.06179    0.05053
 71 O     0.00000   -0.00975   -0.03483
 72 O     0.00000   -0.03642   -0.00027
 73 N     0.00000   -0.30351    0.33122
 74 N    -0.00000    0.30090   -0.41825

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.650483   24.434317    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.693717   27.022900    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    3.007471   27.893048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:19:09  -3.48   +inf  -453.154594    3      1      
iter:   2  06:22:18  -4.20  -3.62  -453.140310    4      1      
iter:   3  06:25:26  -4.69  -3.27  -453.147631    4      1      
iter:   4  06:28:36  -4.84  -4.33  -453.146886    3      1      
iter:   5  06:31:44  -5.20  -4.19  -453.147665    3      1      
iter:   6  06:34:53  -5.56  -4.64  -453.147500    3      1      
iter:   7  06:38:02  -6.45  -4.70  -453.147495    2      1      
iter:   8  06:41:12  -6.39  -4.88  -453.147628    2      1      
iter:   9  06:44:21  -6.54  -4.86  -453.147306    2      1      
iter:  10  06:47:30  -7.10  -4.84  -453.147514    2      1      
iter:  11  06:50:39  -7.28  -5.05  -453.147478    2      1      
iter:  12  06:53:49  -7.88  -5.30  -453.147508    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816319, -26.243031, -0.984038) |e|*Ang

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

Kinetic:       +809.723838
Potential:     -766.528253
External:        +0.000000
XC:            -515.407586
Entropy (-ST):   -0.557629
Local:          +19.343308
--------------------------
Free energy:   -453.426323
Extrapolated:  -453.147508

Fermi level: -7.33660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45755    0.17116
  0   319     -7.44788    0.16725
  0   320     -7.32819    0.10644
  0   321     -7.18783    0.04095

  1   318     -7.46827    0.35050
  1   319     -7.45142    0.33741
  1   320     -7.32810    0.21278
  1   321     -6.85128    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34204
  1 Sn   -0.00000    0.00681   -2.22288
  2 Sn   -0.00000    0.01060    1.65410
  3 O    -2.39008   -0.00256   -0.77473
  4 O     2.39008   -0.00256   -0.77473
  5 O     0.00000   -0.00893   -0.17535
  6 O     0.00000   -0.00470    0.11804
  7 Sn   -0.00000    0.02830    0.97983
  8 Sn   -0.00000    0.02310    0.62214
  9 O    -0.90324    0.02994   -0.07967
 10 O     0.90324    0.02994   -0.07967
 11 O     0.00000   -0.01659   -0.44872
 12 O     0.00000   -0.00345   -0.00041
 13 Sn    0.00000   -0.00132   -0.00282
 14 Sn    0.00000   -0.00051   -0.01920
 15 O     0.00376   -0.00891   -0.00636
 16 O    -0.00376   -0.00891   -0.00636
 17 O     0.00000   -0.00555    0.04094
 18 O    -0.00000    0.01481   -0.01876
 19 Sn    0.00000   -0.01410    0.04717
 20 Sn    0.00000   -0.02658    0.02755
 21 O    -0.03522   -0.01121    0.00445
 22 O     0.03522   -0.01121    0.00445
 23 O    -0.00000    0.03014   -0.03653
 24 O    -0.00000    0.00041    1.30607
 25 Sn    0.00000   -0.01739   -2.18380
 26 Sn    0.00000   -0.00325    1.60274
 27 O    -2.41238   -0.02038   -0.79238
 28 O     2.41238   -0.02038   -0.79238
 29 O    -0.00000    0.00726   -0.21217
 30 O    -0.00000    0.01196    0.18414
 31 Sn    0.00000   -0.04196    0.99034
 32 Sn    0.00000   -0.12367    0.39363
 33 O    -0.95761   -0.03516   -0.08876
 34 O     0.95761   -0.03516   -0.08876
 35 O     0.00000   -0.04267   -0.65369
 36 O    -0.00000    0.00765    0.03659
 37 Sn    0.00000   -0.00626   -0.01645
 38 Sn    0.00000   -0.03197    0.00088
 39 O     0.01788    0.00210    0.01414
 40 O    -0.01788    0.00210    0.01414
 41 O     0.00000   -0.00817    0.02879
 42 O    -0.00000    0.01291   -0.04339
 43 Sn   -0.00000    0.01578    0.08685
 44 Sn    0.00000   -0.00920   -0.26621
 45 O    -0.00141    0.04077    0.04471
 46 O     0.00141    0.04077    0.04471
 47 O     0.00000   -0.01025   -0.05590
 48 O     0.00000   -0.00242    1.34634
 49 Sn   -0.00000    0.01055   -2.19243
 50 Sn    0.00000   -0.00721    1.63998
 51 O    -2.41216    0.02302   -0.78999
 52 O     2.41216    0.02302   -0.78999
 53 O    -0.00000    0.00077   -0.15897
 54 O     0.00000   -0.00711    0.13595
 55 Sn   -0.00000    0.01480    0.98312
 56 Sn   -0.00000    0.08674    0.39674
 57 O    -0.98780   -0.01407   -0.03189
 58 O     0.98780   -0.01407   -0.03189
 59 O    -0.00000    0.02174   -0.54892
 60 O     0.00000   -0.02625    0.04538
 61 Sn   -0.00000    0.02841   -0.02767
 62 Sn   -0.00000    0.02241   -0.00710
 63 O     0.00806    0.00798   -0.00073
 64 O    -0.00806    0.00798   -0.00073
 65 O     0.00000   -0.01167   -0.00536
 66 O     0.00000   -0.02323   -0.03730
 67 Sn    0.00000   -0.01478    0.06601
 68 Sn   -0.00000    0.06385    0.04319
 69 O    -0.02778   -0.06174    0.05065
 70 O     0.02778   -0.06174    0.05065
 71 O     0.00000   -0.00957   -0.03581
 72 O     0.00000   -0.04031   -0.00119
 73 N     0.00000   -0.29717    0.36495
 74 N    -0.00000    0.23870   -0.32580

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.653824   24.433700    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.690262   27.029994    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.999078   27.895972    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:14:47  -3.49   +inf  -453.151350    3      1      
iter:   2  07:17:56  -4.29  -3.81  -453.142564    4      1      
iter:   3  07:21:05  -4.82  -3.53  -453.147855    3      1      
iter:   4  07:24:14  -5.03  -4.25  -453.148244    2      1      
iter:   5  07:27:23  -4.99  -4.34  -453.147723    3      1      
iter:   6  07:30:32  -5.86  -4.51  -453.147943    3      1      
iter:   7  07:33:41  -6.32  -4.68  -453.147839    2      1      
iter:   8  07:36:50  -6.34  -4.85  -453.148030    2      1      
iter:   9  07:39:59  -6.61  -4.80  -453.147722    2      1      
iter:  10  07:43:08  -6.82  -4.76  -453.147895    2      1      
iter:  11  07:46:17  -7.02  -5.03  -453.147940    2      1      
iter:  12  07:49:27  -7.77  -5.27  -453.147859    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816295, -26.243561, -0.984099) |e|*Ang

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

Kinetic:       +809.789607
Potential:     -766.582455
External:        +0.000000
XC:            -515.418972
Entropy (-ST):   -0.557737
Local:          +19.342829
--------------------------
Free energy:   -453.426728
Extrapolated:  -453.147859

Fermi level: -7.33683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45775    0.17115
  0   319     -7.44822    0.16730
  0   320     -7.32848    0.10648
  0   321     -7.18787    0.04089

  1   318     -7.46849    0.35050
  1   319     -7.45176    0.33751
  1   320     -7.32839    0.21285
  1   321     -6.85132    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34186
  1 Sn   -0.00000    0.00681   -2.22281
  2 Sn   -0.00000    0.01060    1.65404
  3 O    -2.39019   -0.00256   -0.77485
  4 O     2.39019   -0.00256   -0.77485
  5 O     0.00000   -0.00893   -0.17537
  6 O     0.00000   -0.00469    0.11802
  7 Sn   -0.00000    0.02830    0.97973
  8 Sn   -0.00000    0.02309    0.62211
  9 O    -0.90323    0.02995   -0.07970
 10 O     0.90323    0.02995   -0.07970
 11 O     0.00000   -0.01658   -0.44871
 12 O     0.00000   -0.00343   -0.00035
 13 Sn    0.00000   -0.00136   -0.00276
 14 Sn    0.00000   -0.00055   -0.01916
 15 O     0.00377   -0.00888   -0.00634
 16 O    -0.00377   -0.00888   -0.00634
 17 O     0.00000   -0.00543    0.04104
 18 O    -0.00000    0.01487   -0.01876
 19 Sn    0.00000   -0.01415    0.04625
 20 Sn    0.00000   -0.02782    0.01964
 21 O    -0.03596   -0.01081    0.00504
 22 O     0.03596   -0.01081    0.00504
 23 O    -0.00000    0.02993   -0.03715
 24 O    -0.00000    0.00041    1.30590
 25 Sn    0.00000   -0.01739   -2.18374
 26 Sn    0.00000   -0.00325    1.60267
 27 O    -2.41248   -0.02038   -0.79250
 28 O     2.41248   -0.02038   -0.79250
 29 O    -0.00000    0.00726   -0.21218
 30 O    -0.00000    0.01196    0.18413
 31 Sn    0.00000   -0.04196    0.99024
 32 Sn    0.00000   -0.12366    0.39358
 33 O    -0.95760   -0.03516   -0.08878
 34 O     0.95760   -0.03516   -0.08878
 35 O     0.00000   -0.04268   -0.65367
 36 O    -0.00000    0.00764    0.03665
 37 Sn    0.00000   -0.00629   -0.01645
 38 Sn    0.00000   -0.03195    0.00076
 39 O     0.01788    0.00213    0.01421
 40 O    -0.01788    0.00213    0.01421
 41 O     0.00000   -0.00822    0.02887
 42 O    -0.00000    0.01290   -0.04338
 43 Sn   -0.00000    0.01574    0.08653
 44 Sn    0.00000   -0.00950   -0.26645
 45 O     0.00015    0.04239    0.04273
 46 O    -0.00015    0.04239    0.04273
 47 O     0.00000   -0.01007   -0.05647
 48 O     0.00000   -0.00243    1.34617
 49 Sn   -0.00000    0.01054   -2.19237
 50 Sn    0.00000   -0.00721    1.63992
 51 O    -2.41227    0.02302   -0.79011
 52 O     2.41227    0.02302   -0.79011
 53 O    -0.00000    0.00077   -0.15899
 54 O     0.00000   -0.00711    0.13593
 55 Sn   -0.00000    0.01480    0.98303
 56 Sn   -0.00000    0.08674    0.39672
 57 O    -0.98778   -0.01408   -0.03192
 58 O     0.98778   -0.01408   -0.03192
 59 O    -0.00000    0.02174   -0.54892
 60 O     0.00000   -0.02626    0.04540
 61 Sn   -0.00000    0.02850   -0.02763
 62 Sn   -0.00000    0.02243   -0.00693
 63 O     0.00806    0.00791   -0.00067
 64 O    -0.00806    0.00791   -0.00067
 65 O     0.00000   -0.01175   -0.00531
 66 O     0.00000   -0.02334   -0.03721
 67 Sn    0.00000   -0.01464    0.06545
 68 Sn   -0.00000    0.06385    0.04209
 69 O    -0.02775   -0.06172    0.05042
 70 O     0.02775   -0.06172    0.05042
 71 O     0.00000   -0.00956   -0.03618
 72 O     0.00000   -0.03555    0.00072
 73 N     0.00000   -0.27777    0.36616
 74 N    -0.00000    0.28709   -0.31989

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          OSn    O   SnO           
             O   O                 
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    Sn   O           
        SnO        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    1.657196   24.433119    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.686509   27.037404    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.991230   27.899162    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:10:27  -3.49   +inf  -453.157858    3      1      
iter:   2  08:13:31  -4.16  -3.50  -453.141722    4      1      
iter:   3  08:16:28  -4.61  -3.15  -453.147941    4      1      
iter:   4  08:19:25  -4.95  -4.18  -453.147064    3      1      
iter:   5  08:22:22  -5.29  -4.08  -453.147830    3      1      
iter:   6  08:25:18  -5.39  -4.52  -453.147898    3      1      
iter:   7  08:28:15  -6.15  -4.61  -453.147835    3      1      
iter:   8  08:31:12  -6.21  -4.75  -453.148080    3      1      
iter:   9  08:34:08  -6.47  -4.76  -453.147684    3      1      
iter:  10  08:37:05  -6.68  -4.70  -453.148073    3      1      
iter:  11  08:40:02  -6.90  -4.79  -453.147735    2      1      
iter:  12  08:42:58  -7.33  -4.97  -453.147876    2      1      
iter:  13  08:45:55  -7.64  -5.12  -453.147871    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816281, -26.244045, -0.984523) |e|*Ang

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

Kinetic:       +809.933484
Potential:     -766.698576
External:        +0.000000
XC:            -515.446512
Entropy (-ST):   -0.557665
Local:          +19.342566
--------------------------
Free energy:   -453.426703
Extrapolated:  -453.147871

Fermi level: -7.33691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45781    0.17114
  0   319     -7.44832    0.16731
  0   320     -7.32847    0.10643
  0   321     -7.18824    0.04098

  1   318     -7.46849    0.35044
  1   319     -7.45188    0.33754
  1   320     -7.32838    0.21276
  1   321     -6.85169    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34196
  1 Sn   -0.00000    0.00681   -2.22307
  2 Sn   -0.00000    0.01059    1.65375
  3 O    -2.39015   -0.00256   -0.77489
  4 O     2.39015   -0.00256   -0.77489
  5 O     0.00000   -0.00892   -0.17535
  6 O     0.00000   -0.00469    0.11811
  7 Sn   -0.00000    0.02830    0.97961
  8 Sn   -0.00000    0.02308    0.62208
  9 O    -0.90319    0.02995   -0.07974
 10 O     0.90319    0.02995   -0.07974
 11 O     0.00000   -0.01657   -0.44868
 12 O     0.00000   -0.00341   -0.00050
 13 Sn    0.00000   -0.00146   -0.00257
 14 Sn    0.00000   -0.00063   -0.01929
 15 O     0.00384   -0.00886   -0.00648
 16 O    -0.00384   -0.00886   -0.00648
 17 O     0.00000   -0.00527    0.04086
 18 O    -0.00000    0.01489   -0.01905
 19 Sn    0.00000   -0.01424    0.04625
 20 Sn    0.00000   -0.02748    0.01513
 21 O    -0.03648   -0.01034    0.00617
 22 O     0.03648   -0.01034    0.00617
 23 O    -0.00000    0.03006   -0.03679
 24 O    -0.00000    0.00041    1.30600
 25 Sn    0.00000   -0.01739   -2.18401
 26 Sn    0.00000   -0.00325    1.60238
 27 O    -2.41245   -0.02038   -0.79253
 28 O     2.41245   -0.02038   -0.79253
 29 O    -0.00000    0.00726   -0.21218
 30 O    -0.00000    0.01196    0.18421
 31 Sn    0.00000   -0.04196    0.99008
 32 Sn    0.00000   -0.12365    0.39357
 33 O    -0.95756   -0.03516   -0.08883
 34 O     0.95756   -0.03516   -0.08883
 35 O     0.00000   -0.04268   -0.65364
 36 O    -0.00000    0.00762    0.03651
 37 Sn    0.00000   -0.00631   -0.01632
 38 Sn    0.00000   -0.03189    0.00048
 39 O     0.01794    0.00215    0.01405
 40 O    -0.01794    0.00215    0.01405
 41 O     0.00000   -0.00827    0.02857
 42 O    -0.00000    0.01291   -0.04377
 43 Sn   -0.00000    0.01553    0.08777
 44 Sn    0.00000   -0.01032   -0.26470
 45 O     0.00112    0.04378    0.04192
 46 O    -0.00112    0.04378    0.04192
 47 O     0.00000   -0.01012   -0.05599
 48 O     0.00000   -0.00243    1.34626
 49 Sn   -0.00000    0.01054   -2.19263
 50 Sn    0.00000   -0.00721    1.63962
 51 O    -2.41223    0.02302   -0.79014
 52 O     2.41223    0.02302   -0.79014
 53 O    -0.00000    0.00077   -0.15897
 54 O     0.00000   -0.00711    0.13601
 55 Sn   -0.00000    0.01480    0.98289
 56 Sn   -0.00000    0.08675    0.39671
 57 O    -0.98775   -0.01408   -0.03197
 58 O     0.98775   -0.01408   -0.03197
 59 O    -0.00000    0.02173   -0.54887
 60 O     0.00000   -0.02626    0.04523
 61 Sn   -0.00000    0.02862   -0.02744
 62 Sn   -0.00000    0.02245   -0.00690
 63 O     0.00814    0.00787   -0.00080
 64 O    -0.00814    0.00787   -0.00080
 65 O     0.00000   -0.01184   -0.00566
 66 O     0.00000   -0.02338   -0.03737
 67 Sn    0.00000   -0.01437    0.06592
 68 Sn   -0.00000    0.06364    0.04197
 69 O    -0.02773   -0.06182    0.05079
 70 O     0.02773   -0.06182    0.05079
 71 O     0.00000   -0.00955   -0.03575
 72 O     0.00000   -0.02940    0.00846
 73 N     0.00000   -0.20343    0.27493
 74 N    -0.00000    0.26201   -0.28502

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.660563   24.432527    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.682756   27.044876    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.983404   27.902354    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:05:50  -3.49   +inf  -453.153879    3      1      
iter:   2  09:08:46  -4.24  -3.65  -453.140686    4      1      
iter:   3  09:11:43  -4.74  -3.32  -453.147736    4      1      
iter:   4  09:14:40  -4.94  -4.22  -453.146927    3      1      
iter:   5  09:17:38  -5.13  -4.11  -453.147740    3      1      
iter:   6  09:20:34  -5.57  -4.56  -453.147772    3      1      
iter:   7  09:23:31  -6.30  -4.63  -453.147662    3      1      
iter:   8  09:26:28  -6.29  -4.82  -453.147725    3      1      
iter:   9  09:29:25  -6.49  -4.82  -453.147545    3      1      
iter:  10  09:32:22  -6.71  -4.76  -453.147773    3      1      
iter:  11  09:35:18  -7.36  -5.01  -453.147733    2      1      
iter:  12  09:38:16  -7.58  -5.11  -453.147801    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816264, -26.244515, -0.984959) |e|*Ang

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

Kinetic:       +810.093170
Potential:     -766.828359
External:        +0.000000
XC:            -515.476500
Entropy (-ST):   -0.557576
Local:          +19.342677
--------------------------
Free energy:   -453.426589
Extrapolated:  -453.147801

Fermi level: -7.33699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45781    0.17111
  0   319     -7.44834    0.16728
  0   320     -7.32856    0.10643
  0   321     -7.18836    0.04100

  1   318     -7.46855    0.35042
  1   319     -7.45190    0.33748
  1   320     -7.32848    0.21277
  1   321     -6.85181    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34253
  1 Sn   -0.00000    0.00681   -2.22246
  2 Sn   -0.00000    0.01060    1.65456
  3 O    -2.39023   -0.00256   -0.77490
  4 O     2.39023   -0.00256   -0.77490
  5 O     0.00000   -0.00892   -0.17567
  6 O     0.00000   -0.00469    0.11782
  7 Sn   -0.00000    0.02830    0.97985
  8 Sn   -0.00000    0.02308    0.62212
  9 O    -0.90325    0.02995   -0.07975
 10 O     0.90325    0.02995   -0.07975
 11 O     0.00000   -0.01657   -0.44880
 12 O     0.00000   -0.00340   -0.00047
 13 Sn    0.00000   -0.00149   -0.00243
 14 Sn    0.00000   -0.00065   -0.01904
 15 O     0.00379   -0.00884   -0.00637
 16 O    -0.00379   -0.00884   -0.00637
 17 O     0.00000   -0.00521    0.04105
 18 O    -0.00000    0.01492   -0.01848
 19 Sn    0.00000   -0.01416    0.04513
 20 Sn    0.00000   -0.02999    0.00747
 21 O    -0.03747   -0.00963    0.00744
 22 O     0.03747   -0.00963    0.00744
 23 O    -0.00000    0.02964   -0.03758
 24 O    -0.00000    0.00041    1.30657
 25 Sn    0.00000   -0.01739   -2.18338
 26 Sn    0.00000   -0.00325    1.60320
 27 O    -2.41253   -0.02038   -0.79254
 28 O     2.41253   -0.02038   -0.79254
 29 O    -0.00000    0.00726   -0.21249
 30 O    -0.00000    0.01196    0.18393
 31 Sn    0.00000   -0.04197    0.99033
 32 Sn    0.00000   -0.12365    0.39359
 33 O    -0.95762   -0.03515   -0.08883
 34 O     0.95762   -0.03515   -0.08883
 35 O     0.00000   -0.04268   -0.65375
 36 O    -0.00000    0.00763    0.03656
 37 Sn    0.00000   -0.00633   -0.01624
 38 Sn    0.00000   -0.03191    0.00055
 39 O     0.01787    0.00218    0.01422
 40 O    -0.01787    0.00218    0.01422
 41 O     0.00000   -0.00831    0.02883
 42 O    -0.00000    0.01291   -0.04328
 43 Sn   -0.00000    0.01548    0.08661
 44 Sn    0.00000   -0.01041   -0.26664
 45 O     0.00290    0.04520    0.04018
 46 O    -0.00290    0.04520    0.04018
 47 O     0.00000   -0.00981   -0.05716
 48 O     0.00000   -0.00242    1.34684
 49 Sn   -0.00000    0.01054   -2.19201
 50 Sn    0.00000   -0.00721    1.64044
 51 O    -2.41231    0.02302   -0.79015
 52 O     2.41231    0.02302   -0.79015
 53 O    -0.00000    0.00077   -0.15929
 54 O     0.00000   -0.00711    0.13573
 55 Sn   -0.00000    0.01480    0.98313
 56 Sn   -0.00000    0.08675    0.39676
 57 O    -0.98781   -0.01409   -0.03197
 58 O     0.98781   -0.01409   -0.03197
 59 O    -0.00000    0.02173   -0.54900
 60 O     0.00000   -0.02627    0.04526
 61 Sn   -0.00000    0.02869   -0.02738
 62 Sn   -0.00000    0.02248   -0.00653
 63 O     0.00807    0.00781   -0.00066
 64 O    -0.00807    0.00781   -0.00066
 65 O     0.00000   -0.01190   -0.00542
 66 O     0.00000   -0.02348   -0.03691
 67 Sn    0.00000   -0.01428    0.06477
 68 Sn   -0.00000    0.06394    0.04009
 69 O    -0.02763   -0.06175    0.05047
 70 O     0.02763   -0.06175    0.05047
 71 O     0.00000   -0.00946   -0.03643
 72 O     0.00000   -0.03473    0.02330
 73 N     0.00000   -0.12454    0.19008
 74 N    -0.00000    0.15133   -0.17659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.663358   24.431980    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.680033   27.052145    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.976132   27.905290    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:01:30  -3.55   +inf  -453.147399    3      1      
iter:   2  10:04:27  -4.41  -4.04  -453.149195    3      1      
iter:   3  10:07:23  -4.93  -4.08  -453.147045    3      1      
iter:   4  10:10:20  -4.95  -4.14  -453.147867    3      1      
iter:   5  10:13:17  -5.19  -4.54  -453.147701    2      1      
iter:   6  10:16:14  -5.95  -4.58  -453.147934    3      1      
iter:   7  10:19:11  -6.30  -4.67  -453.147620    2      1      
iter:   8  10:22:08  -6.43  -4.81  -453.147651    3      1      
iter:   9  10:25:05  -6.47  -4.79  -453.147917    3      1      
iter:  10  10:28:02  -6.81  -4.87  -453.147746    2      1      
iter:  11  10:30:59  -7.51  -5.05  -453.147768    2      1      

Converged after 11 iterations.

Dipole moment: (-61.816239, -26.244853, -0.985218) |e|*Ang

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

Kinetic:       +810.196889
Potential:     -766.911932
External:        +0.000000
XC:            -515.496846
Entropy (-ST):   -0.557685
Local:          +19.342963
--------------------------
Free energy:   -453.426610
Extrapolated:  -453.147768

Fermi level: -7.33723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45801    0.17109
  0   319     -7.44868    0.16733
  0   320     -7.32886    0.10647
  0   321     -7.18855    0.04098

  1   318     -7.46875    0.35039
  1   319     -7.45224    0.33757
  1   320     -7.32877    0.21283
  1   321     -6.85202    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34238
  1 Sn   -0.00000    0.00681   -2.22213
  2 Sn   -0.00000    0.01060    1.65511
  3 O    -2.39007   -0.00256   -0.77448
  4 O     2.39007   -0.00256   -0.77448
  5 O     0.00000   -0.00893   -0.17557
  6 O     0.00000   -0.00469    0.11779
  7 Sn   -0.00000    0.02829    0.97996
  8 Sn   -0.00000    0.02308    0.62224
  9 O    -0.90324    0.02995   -0.07977
 10 O     0.90324    0.02995   -0.07977
 11 O     0.00000   -0.01657   -0.44891
 12 O     0.00000   -0.00340   -0.00046
 13 Sn    0.00000   -0.00149   -0.00247
 14 Sn    0.00000   -0.00068   -0.01902
 15 O     0.00376   -0.00882   -0.00638
 16 O    -0.00376   -0.00882   -0.00638
 17 O     0.00000   -0.00516    0.04112
 18 O    -0.00000    0.01498   -0.01862
 19 Sn    0.00000   -0.01437    0.04431
 20 Sn    0.00000   -0.03228   -0.00092
 21 O    -0.03814   -0.00945    0.00772
 22 O     0.03814   -0.00945    0.00772
 23 O    -0.00000    0.02909   -0.03828
 24 O    -0.00000    0.00041    1.30642
 25 Sn    0.00000   -0.01738   -2.18306
 26 Sn    0.00000   -0.00325    1.60373
 27 O    -2.41237   -0.02038   -0.79213
 28 O     2.41237   -0.02038   -0.79213
 29 O    -0.00000    0.00726   -0.21238
 30 O    -0.00000    0.01195    0.18389
 31 Sn    0.00000   -0.04197    0.99045
 32 Sn    0.00000   -0.12365    0.39369
 33 O    -0.95762   -0.03516   -0.08885
 34 O     0.95762   -0.03516   -0.08885
 35 O     0.00000   -0.04269   -0.65385
 36 O    -0.00000    0.00763    0.03657
 37 Sn    0.00000   -0.00635   -0.01648
 38 Sn    0.00000   -0.03190    0.00041
 39 O     0.01784    0.00221    0.01423
 40 O    -0.01784    0.00221    0.01423
 41 O     0.00000   -0.00834    0.02891
 42 O    -0.00000    0.01288   -0.04340
 43 Sn   -0.00000    0.01556    0.08559
 44 Sn    0.00000   -0.01023   -0.26822
 45 O     0.00476    0.04674    0.03761
 46 O    -0.00476    0.04674    0.03761
 47 O     0.00000   -0.00952   -0.05784
 48 O     0.00000   -0.00244    1.34668
 49 Sn   -0.00000    0.01054   -2.19168
 50 Sn    0.00000   -0.00721    1.64099
 51 O    -2.41216    0.02302   -0.78974
 52 O     2.41216    0.02302   -0.78974
 53 O    -0.00000    0.00077   -0.15918
 54 O     0.00000   -0.00711    0.13569
 55 Sn   -0.00000    0.01481    0.98325
 56 Sn   -0.00000    0.08674    0.39686
 57 O    -0.98780   -0.01409   -0.03199
 58 O     0.98780   -0.01409   -0.03199
 59 O    -0.00000    0.02173   -0.54911
 60 O     0.00000   -0.02628    0.04522
 61 Sn   -0.00000    0.02873   -0.02748
 62 Sn   -0.00000    0.02250   -0.00638
 63 O     0.00804    0.00776   -0.00066
 64 O    -0.00804    0.00776   -0.00066
 65 O     0.00000   -0.01196   -0.00537
 66 O     0.00000   -0.02358   -0.03692
 67 Sn    0.00000   -0.01400    0.06400
 68 Sn   -0.00000    0.06408    0.03879
 69 O    -0.02751   -0.06157    0.04988
 70 O     0.02751   -0.06157    0.04988
 71 O     0.00000   -0.00927   -0.03694
 72 O     0.00000   -0.04291    0.03949
 73 N     0.00000   -0.09069    0.13182
 74 N    -0.00000    0.11331   -0.09386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.665711   24.431778    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.676472   27.060109    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.968819   27.909029    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:57:17  -3.50   +inf  -453.150892    3      1      
iter:   2  11:00:13  -4.34  -3.77  -453.142622    4      1      
iter:   3  11:03:11  -4.89  -3.54  -453.147392    3      1      
iter:   4  11:06:08  -5.04  -4.09  -453.147738    3      1      
iter:   5  11:09:05  -4.97  -4.28  -453.147180    2      1      
iter:   6  11:12:01  -5.79  -4.39  -453.147492    3      1      
iter:   7  11:14:58  -6.06  -4.59  -453.147336    3      1      
iter:   8  11:17:54  -6.24  -4.78  -453.147526    3      1      
iter:   9  11:20:50  -6.67  -4.79  -453.147255    3      1      
iter:  10  11:23:48  -6.52  -4.70  -453.147537    3      1      
iter:  11  11:26:45  -6.95  -4.87  -453.147523    2      1      
iter:  12  11:29:42  -7.11  -4.94  -453.147411    2      1      
iter:  13  11:32:38  -7.97  -5.17  -453.147493    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816248, -26.245332, -0.985321) |e|*Ang

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

Kinetic:       +810.336505
Potential:     -767.023835
External:        +0.000000
XC:            -515.524820
Entropy (-ST):   -0.557620
Local:          +19.343468
--------------------------
Free energy:   -453.426304
Extrapolated:  -453.147493

Fermi level: -7.33729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45808    0.17110
  0   319     -7.44873    0.16732
  0   320     -7.32889    0.10645
  0   321     -7.18865    0.04099

  1   318     -7.46881    0.35040
  1   319     -7.45229    0.33757
  1   320     -7.32880    0.21280
  1   321     -6.85210    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34244
  1 Sn   -0.00000    0.00681   -2.22247
  2 Sn   -0.00000    0.01059    1.65457
  3 O    -2.39018   -0.00256   -0.77486
  4 O     2.39018   -0.00256   -0.77486
  5 O     0.00000   -0.00893   -0.17569
  6 O     0.00000   -0.00469    0.11782
  7 Sn   -0.00000    0.02830    0.97982
  8 Sn   -0.00000    0.02307    0.62214
  9 O    -0.90323    0.02995   -0.07977
 10 O     0.90323    0.02995   -0.07977
 11 O     0.00000   -0.01656   -0.44882
 12 O     0.00000   -0.00338   -0.00050
 13 Sn    0.00000   -0.00154   -0.00234
 14 Sn    0.00000   -0.00072   -0.01903
 15 O     0.00381   -0.00880   -0.00640
 16 O    -0.00381   -0.00880   -0.00640
 17 O     0.00000   -0.00505    0.04103
 18 O    -0.00000    0.01499   -0.01861
 19 Sn    0.00000   -0.01437    0.04448
 20 Sn    0.00000   -0.03156    0.00011
 21 O    -0.03867   -0.00882    0.00887
 22 O     0.03867   -0.00882    0.00887
 23 O    -0.00000    0.02938   -0.03778
 24 O    -0.00000    0.00041    1.30648
 25 Sn    0.00000   -0.01738   -2.18340
 26 Sn    0.00000   -0.00325    1.60321
 27 O    -2.41247   -0.02038   -0.79250
 28 O     2.41247   -0.02038   -0.79250
 29 O    -0.00000    0.00726   -0.21251
 30 O    -0.00000    0.01196    0.18393
 31 Sn    0.00000   -0.04197    0.99029
 32 Sn    0.00000   -0.12365    0.39361
 33 O    -0.95761   -0.03515   -0.08885
 34 O     0.95761   -0.03515   -0.08885
 35 O     0.00000   -0.04269   -0.65376
 36 O    -0.00000    0.00762    0.03656
 37 Sn    0.00000   -0.00639   -0.01632
 38 Sn    0.00000   -0.03188    0.00032
 39 O     0.01787    0.00223    0.01421
 40 O    -0.01787    0.00223    0.01421
 41 O     0.00000   -0.00839    0.02883
 42 O    -0.00000    0.01287   -0.04345
 43 Sn   -0.00000    0.01540    0.08709
 44 Sn    0.00000   -0.01089   -0.26617
 45 O     0.00508    0.04736    0.03781
 46 O    -0.00508    0.04736    0.03781
 47 O     0.00000   -0.00960   -0.05749
 48 O     0.00000   -0.00243    1.34674
 49 Sn   -0.00000    0.01054   -2.19202
 50 Sn    0.00000   -0.00721    1.64045
 51 O    -2.41226    0.02302   -0.79011
 52 O     2.41226    0.02302   -0.79011
 53 O    -0.00000    0.00077   -0.15931
 54 O     0.00000   -0.00711    0.13573
 55 Sn   -0.00000    0.01481    0.98310
 56 Sn   -0.00000    0.08675    0.39679
 57 O    -0.98779   -0.01409   -0.03199
 58 O     0.98779   -0.01409   -0.03199
 59 O    -0.00000    0.02172   -0.54902
 60 O     0.00000   -0.02629    0.04519
 61 Sn   -0.00000    0.02882   -0.02735
 62 Sn   -0.00000    0.02252   -0.00630
 63 O     0.00808    0.00772   -0.00068
 64 O    -0.00808    0.00772   -0.00068
 65 O     0.00000   -0.01201   -0.00548
 66 O     0.00000   -0.02359   -0.03686
 67 Sn    0.00000   -0.01393    0.06471
 68 Sn   -0.00000    0.06382    0.03907
 69 O    -0.02758   -0.06169    0.05042
 70 O     0.02758   -0.06169    0.05042
 71 O     0.00000   -0.00936   -0.03654
 72 O     0.00000   -0.04171    0.04660
 73 N    -0.00000    0.00356    0.02168
 74 N    -0.00000    0.06888    0.00929

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.668309   24.431712    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.672929   27.068166    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.961955   27.912782    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:52:56  -3.52   +inf  -453.149375    3      1      
iter:   2  11:55:52  -4.38  -3.84  -453.143759    3      1      
iter:   3  11:58:50  -4.95  -3.69  -453.147006    3      1      
iter:   4  12:01:47  -5.22  -4.07  -453.147222    3      1      
iter:   5  12:04:44  -5.08  -4.26  -453.146867    3      1      
iter:   6  12:07:42  -5.59  -4.37  -453.147167    3      1      
iter:   7  12:10:38  -5.93  -4.54  -453.147036    3      1      
iter:   8  12:13:35  -6.13  -4.76  -453.147165    3      1      
iter:   9  12:16:33  -6.68  -4.79  -453.146934    3      1      
iter:  10  12:19:30  -6.52  -4.69  -453.147132    3      1      
iter:  11  12:22:27  -7.16  -4.96  -453.147134    2      1      
iter:  12  12:25:24  -6.98  -4.99  -453.147142    2      1      
iter:  13  12:28:21  -7.17  -5.33  -453.147127    2      1      
iter:  14  12:31:17  -8.06  -5.33  -453.147173    2      1      

Converged after 14 iterations.

Dipole moment: (-61.816275, -26.245912, -0.985531) |e|*Ang

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

Kinetic:       +810.501270
Potential:     -767.152237
External:        +0.000000
XC:            -515.560934
Entropy (-ST):   -0.557630
Local:          +19.343543
--------------------------
Free energy:   -453.425988
Extrapolated:  -453.147173

Fermi level: -7.33787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45873    0.17112
  0   319     -7.44937    0.16735
  0   320     -7.32948    0.10645
  0   321     -7.18913    0.04096

  1   318     -7.46944    0.35043
  1   319     -7.45293    0.33761
  1   320     -7.32939    0.21281
  1   321     -6.85256    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34209
  1 Sn   -0.00000    0.00681   -2.22358
  2 Sn   -0.00000    0.01059    1.65268
  3 O    -2.39025   -0.00256   -0.77530
  4 O     2.39025   -0.00256   -0.77530
  5 O     0.00000   -0.00893   -0.17558
  6 O     0.00000   -0.00469    0.11805
  7 Sn   -0.00000    0.02830    0.97964
  8 Sn   -0.00000    0.02306    0.62214
  9 O    -0.90323    0.02995   -0.07973
 10 O     0.90323    0.02995   -0.07973
 11 O     0.00000   -0.01655   -0.44871
 12 O     0.00000   -0.00336   -0.00050
 13 Sn    0.00000   -0.00158   -0.00246
 14 Sn    0.00000   -0.00080   -0.01927
 15 O     0.00385   -0.00877   -0.00648
 16 O    -0.00385   -0.00877   -0.00648
 17 O     0.00000   -0.00491    0.04080
 18 O    -0.00000    0.01499   -0.01905
 19 Sn    0.00000   -0.01462    0.04613
 20 Sn    0.00000   -0.03066    0.00213
 21 O    -0.03917   -0.00826    0.00997
 22 O     0.03917   -0.00826    0.00997
 23 O    -0.00000    0.02973   -0.03595
 24 O    -0.00000    0.00041    1.30613
 25 Sn    0.00000   -0.01738   -2.18452
 26 Sn    0.00000   -0.00325    1.60131
 27 O    -2.41255   -0.02038   -0.79295
 28 O     2.41255   -0.02038   -0.79295
 29 O    -0.00000    0.00726   -0.21239
 30 O    -0.00000    0.01196    0.18417
 31 Sn    0.00000   -0.04197    0.99008
 32 Sn    0.00000   -0.12365    0.39361
 33 O    -0.95761   -0.03515   -0.08882
 34 O     0.95761   -0.03515   -0.08882
 35 O     0.00000   -0.04269   -0.65366
 36 O    -0.00000    0.00761    0.03657
 37 Sn    0.00000   -0.00645   -0.01649
 38 Sn    0.00000   -0.03183   -0.00003
 39 O     0.01790    0.00223    0.01412
 40 O    -0.01790    0.00223    0.01412
 41 O     0.00000   -0.00847    0.02852
 42 O    -0.00000    0.01280   -0.04404
 43 Sn   -0.00000    0.01529    0.09061
 44 Sn    0.00000   -0.01144   -0.26109
 45 O     0.00543    0.04819    0.03783
 46 O    -0.00543    0.04819    0.03783
 47 O     0.00000   -0.00985   -0.05565
 48 O     0.00000   -0.00244    1.34639
 49 Sn   -0.00000    0.01054   -2.19315
 50 Sn    0.00000   -0.00720    1.63855
 51 O    -2.41233    0.02302   -0.79055
 52 O     2.41233    0.02302   -0.79055
 53 O    -0.00000    0.00077   -0.15919
 54 O     0.00000   -0.00711    0.13595
 55 Sn   -0.00000    0.01480    0.98290
 56 Sn   -0.00000    0.08677    0.39680
 57 O    -0.98779   -0.01410   -0.03196
 58 O     0.98779   -0.01410   -0.03196
 59 O    -0.00000    0.02171   -0.54892
 60 O     0.00000   -0.02629    0.04517
 61 Sn   -0.00000    0.02892   -0.02746
 62 Sn   -0.00000    0.02256   -0.00642
 63 O     0.00811    0.00767   -0.00078
 64 O    -0.00811    0.00767   -0.00078
 65 O     0.00000   -0.01204   -0.00577
 66 O     0.00000   -0.02355   -0.03719
 67 Sn    0.00000   -0.01369    0.06729
 68 Sn   -0.00000    0.06326    0.04174
 69 O    -0.02784   -0.06180    0.05121
 70 O     0.02784   -0.06180    0.05121
 71 O     0.00000   -0.00937   -0.03514
 72 O     0.00000   -0.03741    0.05443
 73 N    -0.00000    0.09699   -0.07729
 74 N     0.00000   -0.06952    0.12784

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
                  N                
             O                     
                                   
          O          Sn            
           SnO   O     O           
        O          SnO             
         Sn   O      O             
             Sn  SnO               
       Sn   O  O   OSn   O         
          Sn O   O                 
             O    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    1.670749   24.431618    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.670320   27.076611    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.955035   27.916381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:48:27  -3.51   +inf  -453.149450    3      1      
iter:   2  12:51:24  -4.35  -3.86  -453.143500    3      1      
iter:   3  12:54:22  -4.89  -3.68  -453.147043    3      1      
iter:   4  12:57:18  -5.19  -4.14  -453.147327    3      1      
iter:   5  13:00:15  -5.02  -4.31  -453.147053    2      1      
iter:   6  13:03:11  -5.66  -4.44  -453.147287    3      1      
iter:   7  13:06:08  -6.00  -4.58  -453.147151    3      1      
iter:   8  13:09:05  -6.18  -4.79  -453.147281    3      1      
iter:   9  13:12:02  -6.64  -4.80  -453.147028    3      1      
iter:  10  13:14:59  -6.56  -4.70  -453.147298    3      1      
iter:  11  13:17:56  -7.16  -4.95  -453.147252    2      1      
iter:  12  13:20:53  -7.35  -5.08  -453.147269    2      1      
iter:  13  13:23:50  -7.82  -5.16  -453.147208    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816270, -26.246282, -0.985639) |e|*Ang

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

Kinetic:       +810.674384
Potential:     -767.293301
External:        +0.000000
XC:            -515.592984
Entropy (-ST):   -0.557756
Local:          +19.343571
--------------------------
Free energy:   -453.426086
Extrapolated:  -453.147208

Fermi level: -7.33790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45875    0.17112
  0   319     -7.44951    0.16739
  0   320     -7.32958    0.10649
  0   321     -7.18903    0.04092

  1   318     -7.46947    0.35043
  1   319     -7.45307    0.33771
  1   320     -7.32949    0.21289
  1   321     -6.85249    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34189
  1 Sn   -0.00000    0.00681   -2.22290
  2 Sn   -0.00000    0.01059    1.65386
  3 O    -2.39024   -0.00256   -0.77503
  4 O     2.39024   -0.00256   -0.77503
  5 O     0.00000   -0.00893   -0.17548
  6 O     0.00000   -0.00469    0.11800
  7 Sn   -0.00000    0.02830    0.97964
  8 Sn   -0.00000    0.02307    0.62208
  9 O    -0.90320    0.02996   -0.07976
 10 O     0.90320    0.02996   -0.07976
 11 O     0.00000   -0.01655   -0.44873
 12 O     0.00000   -0.00336   -0.00046
 13 Sn    0.00000   -0.00162   -0.00245
 14 Sn    0.00000   -0.00079   -0.01922
 15 O     0.00383   -0.00878   -0.00648
 16 O    -0.00383   -0.00878   -0.00648
 17 O     0.00000   -0.00489    0.04094
 18 O    -0.00000    0.01500   -0.01881
 19 Sn    0.00000   -0.01448    0.04458
 20 Sn    0.00000   -0.03330    0.00058
 21 O    -0.04025   -0.00742    0.01068
 22 O     0.04025   -0.00742    0.01068
 23 O    -0.00000    0.02925   -0.03778
 24 O    -0.00000    0.00041    1.30593
 25 Sn    0.00000   -0.01738   -2.18383
 26 Sn    0.00000   -0.00325    1.60249
 27 O    -2.41254   -0.02038   -0.79267
 28 O     2.41254   -0.02038   -0.79267
 29 O    -0.00000    0.00725   -0.21231
 30 O    -0.00000    0.01196    0.18411
 31 Sn    0.00000   -0.04197    0.99010
 32 Sn    0.00000   -0.12364    0.39354
 33 O    -0.95758   -0.03515   -0.08884
 34 O     0.95758   -0.03515   -0.08884
 35 O     0.00000   -0.04269   -0.65367
 36 O    -0.00000    0.00761    0.03661
 37 Sn    0.00000   -0.00644   -0.01651
 38 Sn    0.00000   -0.03184   -0.00008
 39 O     0.01788    0.00225    0.01416
 40 O    -0.01788    0.00225    0.01416
 41 O     0.00000   -0.00848    0.02872
 42 O    -0.00000    0.01282   -0.04369
 43 Sn   -0.00000    0.01535    0.08847
 44 Sn    0.00000   -0.01115   -0.26451
 45 O     0.00667    0.04895    0.03601
 46 O    -0.00667    0.04895    0.03601
 47 O     0.00000   -0.00955   -0.05746
 48 O     0.00000   -0.00243    1.34619
 49 Sn   -0.00000    0.01054   -2.19245
 50 Sn    0.00000   -0.00721    1.63974
 51 O    -2.41232    0.02302   -0.79028
 52 O     2.41232    0.02302   -0.79028
 53 O    -0.00000    0.00077   -0.15910
 54 O     0.00000   -0.00711    0.13590
 55 Sn   -0.00000    0.01481    0.98292
 56 Sn   -0.00000    0.08676    0.39674
 57 O    -0.98776   -0.01410   -0.03198
 58 O     0.98776   -0.01410   -0.03198
 59 O    -0.00000    0.02172   -0.54893
 60 O     0.00000   -0.02629    0.04521
 61 Sn   -0.00000    0.02897   -0.02748
 62 Sn   -0.00000    0.02255   -0.00624
 63 O     0.00810    0.00766   -0.00074
 64 O    -0.00810    0.00766   -0.00074
 65 O     0.00000   -0.01208   -0.00559
 66 O     0.00000   -0.02362   -0.03689
 67 Sn    0.00000   -0.01373    0.06541
 68 Sn   -0.00000    0.06353    0.03917
 69 O    -0.02770   -0.06173    0.05066
 70 O     0.02770   -0.06173    0.05066
 71 O     0.00000   -0.00922   -0.03640
 72 O     0.00000   -0.04039    0.05596
 73 N    -0.00000    0.16685   -0.13895
 74 N     0.00000   -0.17017    0.18782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.672359   24.431345    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.668496   27.085507    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.948462   27.919722    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:59  -3.50   +inf  -453.156139    3      1      
iter:   2  13:46:56  -4.22  -3.52  -453.140429    4      1      
iter:   3  13:49:53  -4.63  -3.18  -453.146921    4      1      
iter:   4  13:52:50  -4.95  -4.14  -453.146191    2      1      
iter:   5  13:55:47  -5.28  -4.09  -453.146863    3      1      
iter:   6  13:58:44  -5.36  -4.47  -453.147016    3      1      
iter:   7  14:01:41  -5.89  -4.56  -453.146893    3      1      
iter:   8  14:04:38  -6.05  -4.71  -453.147096    3      1      
iter:   9  14:07:36  -6.42  -4.75  -453.146746    3      1      
iter:  10  14:10:33  -6.67  -4.68  -453.146712    3      1      
iter:  11  14:13:30  -6.80  -4.77  -453.147009    3      1      
iter:  12  14:16:26  -7.25  -4.93  -453.146949    2      1      
iter:  13  14:19:24  -7.45  -5.04  -453.146988    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816262, -26.246412, -0.985883) |e|*Ang

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

Kinetic:       +810.861285
Potential:     -767.441509
External:        +0.000000
XC:            -515.631022
Entropy (-ST):   -0.557623
Local:          +19.343069
--------------------------
Free energy:   -453.425799
Extrapolated:  -453.146988

Fermi level: -7.33801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45892    0.17114
  0   319     -7.44959    0.16738
  0   320     -7.32958    0.10643
  0   321     -7.18930    0.04097

  1   318     -7.46961    0.35045
  1   319     -7.45316    0.33768
  1   320     -7.32950    0.21277
  1   321     -6.85273    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34217
  1 Sn   -0.00000    0.00681   -2.22319
  2 Sn   -0.00000    0.01059    1.65346
  3 O    -2.39023   -0.00256   -0.77518
  4 O     2.39023   -0.00256   -0.77518
  5 O     0.00000   -0.00891   -0.17559
  6 O     0.00000   -0.00469    0.11801
  7 Sn   -0.00000    0.02830    0.97960
  8 Sn   -0.00000    0.02306    0.62206
  9 O    -0.90322    0.02996   -0.07978
 10 O     0.90322    0.02996   -0.07978
 11 O     0.00000   -0.01654   -0.44869
 12 O     0.00000   -0.00335   -0.00045
 13 Sn    0.00000   -0.00165   -0.00253
 14 Sn    0.00000   -0.00086   -0.01953
 15 O     0.00386   -0.00875   -0.00653
 16 O    -0.00386   -0.00875   -0.00653
 17 O     0.00000   -0.00483    0.04094
 18 O    -0.00000    0.01504   -0.01911
 19 Sn    0.00000   -0.01464    0.04511
 20 Sn    0.00000   -0.03334   -0.00200
 21 O    -0.04054   -0.00732    0.01128
 22 O     0.04054   -0.00732    0.01128
 23 O    -0.00000    0.02930   -0.03687
 24 O    -0.00000    0.00041    1.30621
 25 Sn    0.00000   -0.01738   -2.18413
 26 Sn    0.00000   -0.00325    1.60209
 27 O    -2.41253   -0.02038   -0.79282
 28 O     2.41253   -0.02038   -0.79282
 29 O    -0.00000    0.00725   -0.21240
 30 O    -0.00000    0.01196    0.18412
 31 Sn    0.00000   -0.04198    0.99003
 32 Sn    0.00000   -0.12364    0.39352
 33 O    -0.95760   -0.03515   -0.08886
 34 O     0.95760   -0.03515   -0.08886
 35 O     0.00000   -0.04270   -0.65363
 36 O    -0.00000    0.00760    0.03662
 37 Sn    0.00000   -0.00647   -0.01677
 38 Sn    0.00000   -0.03179   -0.00047
 39 O     0.01789    0.00225    0.01408
 40 O    -0.01789    0.00225    0.01408
 41 O     0.00000   -0.00852    0.02862
 42 O    -0.00000    0.01273   -0.04408
 43 Sn   -0.00000    0.01523    0.08960
 44 Sn    0.00000   -0.01132   -0.26271
 45 O     0.00716    0.04970    0.03566
 46 O    -0.00716    0.04970    0.03566
 47 O     0.00000   -0.00961   -0.05665
 48 O     0.00000   -0.00242    1.34647
 49 Sn   -0.00000    0.01054   -2.19276
 50 Sn    0.00000   -0.00720    1.63934
 51 O    -2.41231    0.02302   -0.79042
 52 O     2.41231    0.02302   -0.79042
 53 O    -0.00000    0.00076   -0.15920
 54 O     0.00000   -0.00711    0.13591
 55 Sn   -0.00000    0.01481    0.98286
 56 Sn   -0.00000    0.08676    0.39672
 57 O    -0.98778   -0.01410   -0.03200
 58 O     0.98778   -0.01410   -0.03200
 59 O    -0.00000    0.02171   -0.54889
 60 O     0.00000   -0.02629    0.04517
 61 Sn   -0.00000    0.02903   -0.02758
 62 Sn   -0.00000    0.02257   -0.00644
 63 O     0.00811    0.00762   -0.00079
 64 O    -0.00811    0.00762   -0.00079
 65 O     0.00000   -0.01211   -0.00575
 66 O     0.00000   -0.02361   -0.03711
 67 Sn    0.00000   -0.01347    0.06620
 68 Sn   -0.00000    0.06338    0.04015
 69 O    -0.02783   -0.06176    0.05097
 70 O     0.02783   -0.06176    0.05097
 71 O     0.00000   -0.00917   -0.03584
 72 O     0.00000   -0.03999    0.06375
 73 N    -0.00000    0.29665   -0.31062
 74 N     0.00000   -0.25708    0.28024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.674076   24.431202    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.666551   27.094647    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.941492   27.923197    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:29  -3.46   +inf  -453.148689    3      1      
iter:   2  14:42:26  -4.28  -3.81  -453.141607    3      1      
iter:   3  14:45:23  -4.81  -3.61  -453.145714    3      1      
iter:   4  14:48:20  -5.11  -4.09  -453.146050    3      1      
iter:   5  14:51:17  -4.91  -4.27  -453.145803    3      1      
iter:   6  14:54:13  -5.69  -4.42  -453.146032    3      1      
iter:   7  14:57:10  -5.93  -4.58  -453.145848    3      1      
iter:   8  15:00:08  -6.14  -4.73  -453.145987    3      1      
iter:   9  15:03:05  -6.55  -4.77  -453.145736    3      1      
iter:  10  15:06:02  -6.50  -4.68  -453.146051    3      1      
iter:  11  15:08:59  -6.88  -4.87  -453.146040    2      1      
iter:  12  15:11:56  -7.23  -4.97  -453.145886    2      1      
iter:  13  15:14:53  -7.87  -5.08  -453.146000    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816265, -26.246631, -0.986090) |e|*Ang

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

Kinetic:       +811.042222
Potential:     -767.587246
External:        +0.000000
XC:            -515.664986
Entropy (-ST):   -0.557629
Local:          +19.342825
--------------------------
Free energy:   -453.424814
Extrapolated:  -453.146000

Fermi level: -7.33794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45875    0.17110
  0   319     -7.44953    0.16738
  0   320     -7.32956    0.10646
  0   321     -7.18927    0.04098

  1   318     -7.46947    0.35040
  1   319     -7.45309    0.33769
  1   320     -7.32947    0.21282
  1   321     -6.85272    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34241
  1 Sn   -0.00000    0.00681   -2.22255
  2 Sn   -0.00000    0.01059    1.65438
  3 O    -2.39025   -0.00256   -0.77493
  4 O     2.39025   -0.00256   -0.77493
  5 O     0.00000   -0.00892   -0.17565
  6 O     0.00000   -0.00469    0.11789
  7 Sn   -0.00000    0.02830    0.97977
  8 Sn   -0.00000    0.02306    0.62209
  9 O    -0.90323    0.02996   -0.07973
 10 O     0.90323    0.02996   -0.07973
 11 O     0.00000   -0.01654   -0.44876
 12 O     0.00000   -0.00335   -0.00045
 13 Sn    0.00000   -0.00167   -0.00230
 14 Sn    0.00000   -0.00084   -0.01912
 15 O     0.00383   -0.00875   -0.00642
 16 O    -0.00383   -0.00875   -0.00642
 17 O     0.00000   -0.00479    0.04106
 18 O    -0.00000    0.01507   -0.01860
 19 Sn    0.00000   -0.01454    0.04395
 20 Sn    0.00000   -0.03471   -0.00396
 21 O    -0.04116   -0.00663    0.01175
 22 O     0.04116   -0.00663    0.01175
 23 O    -0.00000    0.02907   -0.03815
 24 O    -0.00000    0.00041    1.30645
 25 Sn    0.00000   -0.01738   -2.18348
 26 Sn    0.00000   -0.00325    1.60302
 27 O    -2.41255   -0.02038   -0.79257
 28 O     2.41255   -0.02038   -0.79257
 29 O    -0.00000    0.00726   -0.21247
 30 O    -0.00000    0.01196    0.18400
 31 Sn    0.00000   -0.04197    0.99023
 32 Sn    0.00000   -0.12364    0.39354
 33 O    -0.95761   -0.03515   -0.08881
 34 O     0.95761   -0.03515   -0.08881
 35 O     0.00000   -0.04270   -0.65369
 36 O    -0.00000    0.00761    0.03664
 37 Sn    0.00000   -0.00648   -0.01649
 38 Sn    0.00000   -0.03182   -0.00016
 39 O     0.01787    0.00228    0.01424
 40 O    -0.01787    0.00228    0.01424
 41 O     0.00000   -0.00856    0.02887
 42 O    -0.00000    0.01276   -0.04359
 43 Sn   -0.00000    0.01523    0.08839
 44 Sn    0.00000   -0.01129   -0.26514
 45 O     0.00799    0.05013    0.03465
 46 O    -0.00799    0.05013    0.03465
 47 O     0.00000   -0.00943   -0.05810
 48 O     0.00000   -0.00243    1.34671
 49 Sn   -0.00000    0.01054   -2.19211
 50 Sn    0.00000   -0.00721    1.64026
 51 O    -2.41233    0.02302   -0.79018
 52 O     2.41233    0.02302   -0.79018
 53 O    -0.00000    0.00077   -0.15926
 54 O     0.00000   -0.00711    0.13579
 55 Sn   -0.00000    0.01481    0.98304
 56 Sn   -0.00000    0.08676    0.39676
 57 O    -0.98779   -0.01410   -0.03195
 58 O     0.98779   -0.01410   -0.03195
 59 O    -0.00000    0.02171   -0.54896
 60 O     0.00000   -0.02630    0.04519
 61 Sn   -0.00000    0.02907   -0.02740
 62 Sn   -0.00000    0.02258   -0.00600
 63 O     0.00809    0.00759   -0.00067
 64 O    -0.00809    0.00759   -0.00067
 65 O     0.00000   -0.01214   -0.00552
 66 O     0.00000   -0.02370   -0.03670
 67 Sn    0.00000   -0.01351    0.06501
 68 Sn   -0.00000    0.06354    0.03796
 69 O    -0.02763   -0.06172    0.05048
 70 O     0.02763   -0.06172    0.05048
 71 O     0.00000   -0.00912   -0.03684
 72 O     0.00000   -0.04272    0.06508
 73 N    -0.00000    0.43911   -0.41723
 74 N     0.00000   -0.37017    0.38732

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.675597   24.430831    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.666398   27.103886    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.934879   27.926118    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:38:15  -3.47   +inf  -453.146074    3      1      
iter:   2  15:41:12  -4.28  -4.14  -453.146190    2      1      
iter:   3  15:44:08  -4.65  -4.26  -453.145776    2      1      
iter:   4  15:47:04  -4.83  -4.44  -453.146496    3      1      
iter:   5  15:50:01  -5.31  -4.38  -453.145766    2      1      
iter:   6  15:52:58  -5.81  -4.52  -453.146331    3      1      
iter:   7  15:55:55  -6.12  -4.59  -453.145910    2      1      
iter:   8  15:58:52  -6.27  -4.77  -453.145941    3      1      
iter:   9  16:01:49  -6.23  -4.76  -453.146045    3      1      
iter:  10  16:04:46  -6.87  -4.98  -453.146039    2      1      
iter:  11  16:07:43  -7.01  -5.08  -453.146049    2      1      
iter:  12  16:10:41  -7.71  -5.26  -453.145932    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816257, -26.246771, -0.985814) |e|*Ang

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

Kinetic:       +811.124368
Potential:     -767.651255
External:        +0.000000
XC:            -515.682055
Entropy (-ST):   -0.557911
Local:          +19.341966
--------------------------
Free energy:   -453.424887
Extrapolated:  -453.145932

Fermi level: -7.33835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45913    0.17109
  0   319     -7.45019    0.16749
  0   320     -7.33012    0.10655
  0   321     -7.18923    0.04083

  1   318     -7.46986    0.35039
  1   319     -7.45376    0.33790
  1   320     -7.33004    0.21300
  1   321     -6.85267    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34185
  1 Sn   -0.00000    0.00681   -2.22299
  2 Sn   -0.00000    0.01059    1.65371
  3 O    -2.39033   -0.00256   -0.77516
  4 O     2.39033   -0.00256   -0.77516
  5 O     0.00000   -0.00892   -0.17554
  6 O     0.00000   -0.00469    0.11796
  7 Sn   -0.00000    0.02830    0.97960
  8 Sn   -0.00000    0.02306    0.62203
  9 O    -0.90321    0.02996   -0.07977
 10 O     0.90321    0.02996   -0.07977
 11 O     0.00000   -0.01654   -0.44873
 12 O     0.00000   -0.00334   -0.00039
 13 Sn    0.00000   -0.00170   -0.00246
 14 Sn    0.00000   -0.00088   -0.01923
 15 O     0.00383   -0.00873   -0.00646
 16 O    -0.00383   -0.00873   -0.00646
 17 O     0.00000   -0.00473    0.04111
 18 O    -0.00000    0.01509   -0.01889
 19 Sn    0.00000   -0.01469    0.04401
 20 Sn    0.00000   -0.03533   -0.00999
 21 O    -0.04129   -0.00664    0.01154
 22 O     0.04129   -0.00664    0.01154
 23 O    -0.00000    0.02908   -0.03780
 24 O    -0.00000    0.00041    1.30590
 25 Sn    0.00000   -0.01738   -2.18392
 26 Sn    0.00000   -0.00325    1.60234
 27 O    -2.41263   -0.02038   -0.79280
 28 O     2.41263   -0.02038   -0.79280
 29 O    -0.00000    0.00725   -0.21236
 30 O    -0.00000    0.01196    0.18407
 31 Sn    0.00000   -0.04197    0.99004
 32 Sn    0.00000   -0.12364    0.39347
 33 O    -0.95759   -0.03515   -0.08885
 34 O     0.95759   -0.03515   -0.08885
 35 O     0.00000   -0.04270   -0.65366
 36 O    -0.00000    0.00760    0.03669
 37 Sn    0.00000   -0.00649   -0.01673
 38 Sn    0.00000   -0.03180   -0.00036
 39 O     0.01786    0.00229    0.01422
 40 O    -0.01786    0.00229    0.01422
 41 O     0.00000   -0.00860    0.02883
 42 O    -0.00000    0.01275   -0.04394
 43 Sn   -0.00000    0.01519    0.08907
 44 Sn    0.00000   -0.01127   -0.26402
 45 O     0.00884    0.05107    0.03334
 46 O    -0.00884    0.05107    0.03334
 47 O     0.00000   -0.00947   -0.05728
 48 O     0.00000   -0.00244    1.34616
 49 Sn   -0.00000    0.01054   -2.19255
 50 Sn    0.00000   -0.00721    1.63959
 51 O    -2.41241    0.02302   -0.79040
 52 O     2.41241    0.02302   -0.79040
 53 O    -0.00000    0.00077   -0.15916
 54 O     0.00000   -0.00711    0.13586
 55 Sn   -0.00000    0.01482    0.98286
 56 Sn   -0.00000    0.08676    0.39670
 57 O    -0.98777   -0.01410   -0.03199
 58 O     0.98777   -0.01410   -0.03199
 59 O    -0.00000    0.02171   -0.54894
 60 O     0.00000   -0.02630    0.04522
 61 Sn   -0.00000    0.02912   -0.02759
 62 Sn   -0.00000    0.02260   -0.00603
 63 O     0.00808    0.00756   -0.00071
 64 O    -0.00808    0.00756   -0.00071
 65 O     0.00000   -0.01217   -0.00559
 66 O     0.00000   -0.02373   -0.03693
 67 Sn    0.00000   -0.01329    0.06550
 68 Sn   -0.00000    0.06345    0.03836
 69 O    -0.02764   -0.06173    0.05039
 70 O     0.02764   -0.06173    0.05039
 71 O     0.00000   -0.00910   -0.03630
 72 O     0.00000   -0.04267    0.07178
 73 N    -0.00000    0.47251   -0.42023
 74 N     0.00000   -0.43864    0.45528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.676657   24.430504    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.666704   27.113790    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.928284   27.929381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:33:58  -3.43   +inf  -453.156661    3      1      
iter:   2  16:36:56  -4.11  -3.49  -453.139998    4      1      
iter:   3  16:39:53  -4.48  -3.12  -453.146537    4      1      
iter:   4  16:42:50  -5.00  -4.19  -453.145546    3      1      
iter:   5  16:45:47  -4.96  -4.18  -453.145492    2      1      
iter:   6  16:48:44  -5.27  -4.18  -453.145997    3      1      
iter:   7  16:51:41  -6.04  -4.59  -453.146047    3      1      
iter:   8  16:54:37  -6.23  -4.82  -453.146266    3      1      
iter:   9  16:57:35  -6.30  -4.79  -453.145881    3      1      
iter:  10  17:00:32  -6.81  -4.79  -453.146025    2      1      
iter:  11  17:03:28  -7.14  -4.99  -453.146060    2      1      
iter:  12  17:06:25  -7.42  -5.15  -453.146096    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816245, -26.246679, -0.986012) |e|*Ang

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

Kinetic:       +811.190373
Potential:     -767.704261
External:        +0.000000
XC:            -515.694821
Entropy (-ST):   -0.557637
Local:          +19.341431
--------------------------
Free energy:   -453.424915
Extrapolated:  -453.146096

Fermi level: -7.33795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45872    0.17109
  0   319     -7.44961    0.16741
  0   320     -7.32955    0.10645
  0   321     -7.18932    0.04100

  1   318     -7.46944    0.35038
  1   319     -7.45318    0.33775
  1   320     -7.32947    0.21281
  1   321     -6.85278    0.00345



Forces in eV/Ang:
  0 O    -0.00000    0.00205    1.34270
  1 Sn   -0.00000    0.00681   -2.22275
  2 Sn   -0.00000    0.01059    1.65441
  3 O    -2.39019   -0.00256   -0.77464
  4 O     2.39019   -0.00256   -0.77464
  5 O     0.00000   -0.00892   -0.17539
  6 O     0.00000   -0.00469    0.11804
  7 Sn   -0.00000    0.02830    0.97990
  8 Sn   -0.00000    0.02306    0.62212
  9 O    -0.90323    0.02996   -0.07959
 10 O     0.90323    0.02996   -0.07959
 11 O     0.00000   -0.01653   -0.44866
 12 O     0.00000   -0.00333   -0.00037
 13 Sn    0.00000   -0.00173   -0.00219
 14 Sn    0.00000   -0.00090   -0.01911
 15 O     0.00381   -0.00871   -0.00635
 16 O    -0.00381   -0.00871   -0.00635
 17 O     0.00000   -0.00470    0.04110
 18 O    -0.00000    0.01511   -0.01885
 19 Sn    0.00000   -0.01469    0.04409
 20 Sn    0.00000   -0.03597   -0.01347
 21 O    -0.04149   -0.00641    0.01217
 22 O     0.04149   -0.00641    0.01217
 23 O    -0.00000    0.02910   -0.03728
 24 O    -0.00000    0.00041    1.30673
 25 Sn    0.00000   -0.01739   -2.18369
 26 Sn    0.00000   -0.00325    1.60304
 27 O    -2.41249   -0.02038   -0.79229
 28 O     2.41249   -0.02038   -0.79229
 29 O    -0.00000    0.00725   -0.21220
 30 O    -0.00000    0.01196    0.18415
 31 Sn    0.00000   -0.04198    0.99035
 32 Sn    0.00000   -0.12364    0.39356
 33 O    -0.95762   -0.03515   -0.08867
 34 O     0.95762   -0.03515   -0.08867
 35 O     0.00000   -0.04270   -0.65359
 36 O    -0.00000    0.00759    0.03673
 37 Sn    0.00000   -0.00650   -0.01651
 38 Sn    0.00000   -0.03180   -0.00031
 39 O     0.01783    0.00229    0.01433
 40 O    -0.01783    0.00229    0.01433
 41 O     0.00000   -0.00863    0.02881
 42 O    -0.00000    0.01271   -0.04399
 43 Sn   -0.00000    0.01510    0.08943
 44 Sn    0.00000   -0.01142   -0.26373
 45 O     0.00930    0.05144    0.03334
 46 O    -0.00930    0.05144    0.03334
 47 O     0.00000   -0.00953   -0.05724
 48 O     0.00000   -0.00241    1.34700
 49 Sn   -0.00000    0.01054   -2.19231
 50 Sn    0.00000   -0.00720    1.64029
 51 O    -2.41227    0.02302   -0.78989
 52 O     2.41227    0.02302   -0.78989
 53 O    -0.00000    0.00076   -0.15901
 54 O     0.00000   -0.00711    0.13594
 55 Sn   -0.00000    0.01482    0.98316
 56 Sn   -0.00000    0.08676    0.39680
 57 O    -0.98780   -0.01410   -0.03181
 58 O     0.98780   -0.01410   -0.03181
 59 O    -0.00000    0.02170   -0.54887
 60 O     0.00000   -0.02630    0.04524
 61 Sn   -0.00000    0.02916   -0.02738
 62 Sn   -0.00000    0.02261   -0.00587
 63 O     0.00806    0.00755   -0.00060
 64 O    -0.00806    0.00755   -0.00060
 65 O     0.00000   -0.01219   -0.00564
 66 O     0.00000   -0.02376   -0.03695
 67 Sn    0.00000   -0.01321    0.06551
 68 Sn   -0.00000    0.06362    0.03847
 69 O    -0.02760   -0.06174    0.05037
 70 O     0.02760   -0.06174    0.05037
 71 O     0.00000   -0.00903   -0.03624
 72 O     0.00000   -0.04314    0.08008
 73 N    -0.00000    0.43781   -0.53043
 74 N     0.00000   -0.45449    0.49296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.677765   24.430100    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.666458   27.122973    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.922884   27.932102    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:29:38  -3.52   +inf  -453.147815    3      1      
iter:   2  17:32:34  -4.30  -3.79  -453.140062    3      1      
iter:   3  17:35:30  -4.81  -3.57  -453.144415    3      1      
iter:   4  17:38:27  -5.08  -4.06  -453.144769    3      1      
iter:   5  17:41:23  -5.07  -4.30  -453.144449    3      1      
iter:   6  17:44:20  -5.49  -4.35  -453.144814    3      1      
iter:   7  17:47:17  -5.80  -4.54  -453.144618    3      1      
iter:   8  17:50:14  -6.05  -4.73  -453.144779    3      1      
iter:   9  17:53:11  -6.62  -4.76  -453.144522    3      1      
iter:  10  17:56:07  -6.53  -4.69  -453.144704    3      1      
iter:  11  17:59:03  -7.16  -4.94  -453.144701    2      1      
iter:  12  18:02:00  -6.95  -4.98  -453.144744    2      1      
iter:  13  18:04:57  -7.40  -5.24  -453.144642    1      1      

Converged after 13 iterations.

Dipole moment: (-61.816261, -26.246839, -0.986331) |e|*Ang

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

Kinetic:       +811.411658
Potential:     -767.880801
External:        +0.000000
XC:            -515.738555
Entropy (-ST):   -0.557882
Local:          +19.341998
--------------------------
Free energy:   -453.423583
Extrapolated:  -453.144642

Fermi level: -7.33902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45989    0.17113
  0   319     -7.45094    0.16752
  0   320     -7.33072    0.10650
  0   321     -7.18989    0.04083

  1   318     -7.47057    0.35041
  1   319     -7.45452    0.33797
  1   320     -7.33064    0.21292
  1   321     -6.85331    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34135
  1 Sn   -0.00000    0.00681   -2.22395
  2 Sn   -0.00000    0.01059    1.65197
  3 O    -2.39047   -0.00256   -0.77566
  4 O     2.39047   -0.00256   -0.77566
  5 O     0.00000   -0.00892   -0.17535
  6 O     0.00000   -0.00469    0.11827
  7 Sn   -0.00000    0.02830    0.97929
  8 Sn   -0.00000    0.02305    0.62196
  9 O    -0.90317    0.02996   -0.07974
 10 O     0.90317    0.02996   -0.07974
 11 O     0.00000   -0.01653   -0.44853
 12 O     0.00000   -0.00332   -0.00040
 13 Sn    0.00000   -0.00179   -0.00239
 14 Sn    0.00000   -0.00095   -0.01960
 15 O     0.00389   -0.00869   -0.00653
 16 O    -0.00389   -0.00869   -0.00653
 17 O     0.00000   -0.00463    0.04091
 18 O    -0.00000    0.01515   -0.01937
 19 Sn    0.00000   -0.01490    0.04569
 20 Sn    0.00000   -0.03605   -0.01597
 21 O    -0.04158   -0.00683    0.01272
 22 O     0.04158   -0.00683    0.01272
 23 O    -0.00000    0.02925   -0.03650
 24 O    -0.00000    0.00041    1.30541
 25 Sn    0.00000   -0.01738   -2.18489
 26 Sn    0.00000   -0.00325    1.60060
 27 O    -2.41277   -0.02038   -0.79329
 28 O     2.41277   -0.02038   -0.79329
 29 O    -0.00000    0.00725   -0.21218
 30 O    -0.00000    0.01196    0.18438
 31 Sn    0.00000   -0.04198    0.98971
 32 Sn    0.00000   -0.12364    0.39341
 33 O    -0.95756   -0.03515   -0.08882
 34 O     0.95756   -0.03515   -0.08882
 35 O     0.00000   -0.04270   -0.65347
 36 O    -0.00000    0.00757    0.03668
 37 Sn    0.00000   -0.00651   -0.01682
 38 Sn    0.00000   -0.03174   -0.00082
 39 O     0.01791    0.00229    0.01414
 40 O    -0.01791    0.00229    0.01414
 41 O     0.00000   -0.00866    0.02849
 42 O    -0.00000    0.01266   -0.04444
 43 Sn   -0.00000    0.01517    0.09156
 44 Sn    0.00000   -0.01156   -0.26015
 45 O     0.00964    0.05251    0.03329
 46 O    -0.00964    0.05251    0.03329
 47 O     0.00000   -0.00955   -0.05611
 48 O     0.00000   -0.00243    1.34567
 49 Sn   -0.00000    0.01054   -2.19352
 50 Sn    0.00000   -0.00721    1.63784
 51 O    -2.41255    0.02302   -0.79090
 52 O     2.41255    0.02302   -0.79090
 53 O    -0.00000    0.00077   -0.15898
 54 O     0.00000   -0.00711    0.13616
 55 Sn   -0.00000    0.01482    0.98254
 56 Sn   -0.00000    0.08677    0.39664
 57 O    -0.98773   -0.01411   -0.03196
 58 O     0.98773   -0.01411   -0.03196
 59 O    -0.00000    0.02170   -0.54874
 60 O     0.00000   -0.02630    0.04516
 61 Sn   -0.00000    0.02923   -0.02754
 62 Sn   -0.00000    0.02262   -0.00624
 63 O     0.00814    0.00751   -0.00077
 64 O    -0.00814    0.00751   -0.00077
 65 O     0.00000   -0.01222   -0.00601
 66 O     0.00000   -0.02375   -0.03725
 67 Sn    0.00000   -0.01311    0.06771
 68 Sn   -0.00000    0.06351    0.04152
 69 O    -0.02792   -0.06184    0.05151
 70 O     0.02792   -0.06184    0.05151
 71 O     0.00000   -0.00912   -0.03517
 72 O     0.00000   -0.04162    0.08378
 73 N    -0.00000    0.57281   -0.63762
 74 N     0.00000   -0.53851    0.62786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.678343   24.429485    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.667199   27.132409    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.918091   27.935236    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:25:10  -3.52   +inf  -453.157467    3      1      
iter:   2  18:28:07  -4.13  -3.41  -453.140602    4      1      
iter:   3  18:31:04  -4.43  -3.03  -453.144084    4      1      
iter:   4  18:34:00  -5.09  -4.10  -453.143277    3      1      
iter:   5  18:36:58  -5.16  -4.28  -453.142957    2      1      
iter:   6  18:39:54  -5.27  -4.18  -453.143506    3      1      
iter:   7  18:42:51  -5.90  -4.51  -453.143600    3      1      
iter:   8  18:45:48  -6.14  -4.71  -453.143816    3      1      
iter:   9  18:48:45  -6.34  -4.67  -453.143394    3      1      
iter:  10  18:51:42  -6.72  -4.76  -453.143492    3      1      
iter:  11  18:54:38  -6.85  -4.87  -453.143611    3      1      
iter:  12  18:57:35  -7.31  -4.99  -453.143567    2      1      
iter:  13  19:00:32  -7.57  -5.21  -453.143532    2      1      

Converged after 13 iterations.

Dipole moment: (-61.816232, -26.246514, -0.986403) |e|*Ang

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

Kinetic:       +811.601472
Potential:     -768.035554
External:        +0.000000
XC:            -515.773132
Entropy (-ST):   -0.557805
Local:          +19.342584
--------------------------
Free energy:   -453.422435
Extrapolated:  -453.143532

Fermi level: -7.33859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45932    0.17107
  0   319     -7.45045    0.16749
  0   320     -7.33028    0.10650
  0   321     -7.18968    0.04090

  1   318     -7.47004    0.35034
  1   319     -7.45403    0.33792
  1   320     -7.33020    0.21291
  1   321     -6.85312    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00206    1.34210
  1 Sn   -0.00000    0.00681   -2.22312
  2 Sn   -0.00000    0.01059    1.65367
  3 O    -2.39039   -0.00256   -0.77511
  4 O     2.39039   -0.00256   -0.77511
  5 O     0.00000   -0.00892   -0.17549
  6 O     0.00000   -0.00469    0.11805
  7 Sn   -0.00000    0.02830    0.97970
  8 Sn   -0.00000    0.02305    0.62205
  9 O    -0.90321    0.02996   -0.07967
 10 O     0.90321    0.02996   -0.07967
 11 O     0.00000   -0.01653   -0.44867
 12 O     0.00000   -0.00332   -0.00044
 13 Sn    0.00000   -0.00181   -0.00213
 14 Sn    0.00000   -0.00094   -0.01916
 15 O     0.00381   -0.00871   -0.00647
 16 O    -0.00381   -0.00871   -0.00647
 17 O     0.00000   -0.00462    0.04104
 18 O    -0.00000    0.01516   -0.01882
 19 Sn    0.00000   -0.01476    0.04413
 20 Sn    0.00000   -0.03677   -0.02600
 21 O    -0.04136   -0.00694    0.01237
 22 O     0.04136   -0.00694    0.01237
 23 O    -0.00000    0.02909   -0.03753
 24 O    -0.00000    0.00041    1.30614
 25 Sn    0.00000   -0.01739   -2.18405
 26 Sn    0.00000   -0.00325    1.60230
 27 O    -2.41269   -0.02038   -0.79276
 28 O     2.41269   -0.02038   -0.79276
 29 O    -0.00000    0.00725   -0.21231
 30 O    -0.00000    0.01196    0.18416
 31 Sn    0.00000   -0.04198    0.99014
 32 Sn    0.00000   -0.12364    0.39350
 33 O    -0.95759   -0.03515   -0.08875
 34 O     0.95759   -0.03515   -0.08875
 35 O     0.00000   -0.04270   -0.65360
 36 O    -0.00000    0.00759    0.03667
 37 Sn    0.00000   -0.00649   -0.01653
 38 Sn    0.00000   -0.03179   -0.00046
 39 O     0.01783    0.00231    0.01422
 40 O    -0.01783    0.00231    0.01422
 41 O     0.00000   -0.00866    0.02865
 42 O    -0.00000    0.01274   -0.04398
 43 Sn   -0.00000    0.01506    0.08983
 44 Sn    0.00000   -0.01172   -0.26330
 45 O     0.01043    0.05299    0.03243
 46 O    -0.01043    0.05299    0.03243
 47 O     0.00000   -0.00942   -0.05731
 48 O     0.00000   -0.00242    1.34640
 49 Sn   -0.00000    0.01054   -2.19268
 50 Sn    0.00000   -0.00720    1.63955
 51 O    -2.41247    0.02302   -0.79036
 52 O     2.41247    0.02302   -0.79036
 53 O    -0.00000    0.00077   -0.15911
 54 O     0.00000   -0.00711    0.13595
 55 Sn   -0.00000    0.01482    0.98296
 56 Sn   -0.00000    0.08677    0.39675
 57 O    -0.98777   -0.01411   -0.03189
 58 O     0.98777   -0.01411   -0.03189
 59 O    -0.00000    0.02170   -0.54887
 60 O     0.00000   -0.02630    0.04515
 61 Sn   -0.00000    0.02924   -0.02737
 62 Sn   -0.00000    0.02264   -0.00582
 63 O     0.00805    0.00751   -0.00069
 64 O    -0.00805    0.00751   -0.00069
 65 O     0.00000   -0.01226   -0.00585
 66 O     0.00000   -0.02385   -0.03688
 67 Sn    0.00000   -0.01312    0.06591
 68 Sn   -0.00000    0.06387    0.03882
 69 O    -0.02762   -0.06179    0.05067
 70 O     0.02762   -0.06179    0.05067
 71 O     0.00000   -0.00911   -0.03627
 72 O     0.00000   -0.04095    0.09564
 73 N    -0.00000    0.68216   -0.75560
 74 N     0.00000   -0.64905    0.70541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.678613   24.428831    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.668561   27.142386    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.913278   27.938245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:17:24  -3.48   +inf  -453.149351    3      1      
iter:   2  19:20:20  -4.21  -3.61  -453.135305    4      1      
iter:   3  19:23:18  -4.61  -3.27  -453.142239    4      1      
iter:   4  19:26:14  -4.91  -4.18  -453.141942    2      1      
iter:   5  19:29:11  -5.19  -4.26  -453.142678    3      1      
iter:   6  19:32:08  -5.40  -4.46  -453.142511    3      1      
iter:   7  19:35:04  -5.87  -4.54  -453.142343    3      1      
iter:   8  19:38:01  -6.01  -4.78  -453.142517    3      1      
iter:   9  19:40:58  -6.50  -4.79  -453.142179    2      1      
iter:  10  19:43:55  -6.60  -4.71  -453.142309    3      1      
iter:  11  19:46:51  -7.09  -4.92  -453.142421    2      1      
iter:  12  19:49:48  -7.52  -5.00  -453.142376    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816205, -26.246033, -0.986493) |e|*Ang

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

Kinetic:       +811.790591
Potential:     -768.190151
External:        +0.000000
XC:            -515.807182
Entropy (-ST):   -0.557842
Local:          +19.343286
--------------------------
Free energy:   -453.421297
Extrapolated:  -453.142376

Fermi level: -7.33846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45911    0.17104
  0   319     -7.45034    0.16750
  0   320     -7.33019    0.10652
  0   321     -7.18952    0.04089

  1   318     -7.46988    0.35032
  1   319     -7.45392    0.33794
  1   320     -7.33011    0.21295
  1   321     -6.85298    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34234
  1 Sn   -0.00000    0.00681   -2.22237
  2 Sn   -0.00000    0.01059    1.65470
  3 O    -2.39036   -0.00256   -0.77501
  4 O     2.39036   -0.00256   -0.77501
  5 O     0.00000   -0.00892   -0.17571
  6 O     0.00000   -0.00469    0.11778
  7 Sn   -0.00000    0.02829    0.97986
  8 Sn   -0.00000    0.02305    0.62212
  9 O    -0.90323    0.02996   -0.07977
 10 O     0.90323    0.02996   -0.07977
 11 O     0.00000   -0.01653   -0.44884
 12 O     0.00000   -0.00332   -0.00048
 13 Sn    0.00000   -0.00182   -0.00207
 14 Sn    0.00000   -0.00094   -0.01897
 15 O     0.00377   -0.00871   -0.00644
 16 O    -0.00377   -0.00871   -0.00644
 17 O     0.00000   -0.00459    0.04120
 18 O    -0.00000    0.01519   -0.01846
 19 Sn    0.00000   -0.01478    0.04272
 20 Sn    0.00000   -0.03732   -0.03637
 21 O    -0.04090   -0.00746    0.01173
 22 O     0.04090   -0.00746    0.01173
 23 O    -0.00000    0.02902   -0.03861
 24 O    -0.00000    0.00041    1.30637
 25 Sn    0.00000   -0.01739   -2.18330
 26 Sn    0.00000   -0.00325    1.60333
 27 O    -2.41266   -0.02038   -0.79265
 28 O     2.41266   -0.02038   -0.79265
 29 O    -0.00000    0.00725   -0.21252
 30 O    -0.00000    0.01195    0.18390
 31 Sn    0.00000   -0.04198    0.99030
 32 Sn    0.00000   -0.12363    0.39355
 33 O    -0.95762   -0.03514   -0.08884
 34 O     0.95762   -0.03514   -0.08884
 35 O     0.00000   -0.04270   -0.65376
 36 O    -0.00000    0.00760    0.03664
 37 Sn    0.00000   -0.00650   -0.01648
 38 Sn    0.00000   -0.03181   -0.00030
 39 O     0.01780    0.00233    0.01427
 40 O    -0.01780    0.00233    0.01427
 41 O     0.00000   -0.00866    0.02888
 42 O    -0.00000    0.01278   -0.04360
 43 Sn   -0.00000    0.01511    0.08833
 44 Sn    0.00000   -0.01181   -0.26594
 45 O     0.01110    0.05372    0.03163
 46 O    -0.01110    0.05372    0.03163
 47 O     0.00000   -0.00936   -0.05868
 48 O     0.00000   -0.00243    1.34664
 49 Sn   -0.00000    0.01054   -2.19193
 50 Sn    0.00000   -0.00720    1.64058
 51 O    -2.41244    0.02302   -0.79026
 52 O     2.41244    0.02302   -0.79026
 53 O    -0.00000    0.00077   -0.15933
 54 O     0.00000   -0.00711    0.13568
 55 Sn   -0.00000    0.01482    0.98311
 56 Sn   -0.00000    0.08676    0.39681
 57 O    -0.98780   -0.01411   -0.03198
 58 O     0.98780   -0.01411   -0.03198
 59 O    -0.00000    0.02170   -0.54905
 60 O     0.00000   -0.02632    0.04510
 61 Sn   -0.00000    0.02926   -0.02735
 62 Sn   -0.00000    0.02266   -0.00562
 63 O     0.00801    0.00750   -0.00065
 64 O    -0.00801    0.00750   -0.00065
 65 O     0.00000   -0.01230   -0.00568
 66 O     0.00000   -0.02394   -0.03653
 67 Sn    0.00000   -0.01314    0.06426
 68 Sn   -0.00000    0.06414    0.03658
 69 O    -0.02750   -0.06180    0.05003
 70 O     0.02750   -0.06180    0.05003
 71 O     0.00000   -0.00910   -0.03740
 72 O     0.00000   -0.03954    0.10771
 73 N    -0.00000    0.76892   -0.84756
 74 N     0.00000   -0.78558    0.77981

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.678427   24.428081    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.669436   27.153456    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.908089   27.941699    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:12:52  -3.40   +inf  -453.150399    3      1      
iter:   2  20:15:48  -4.11  -3.48  -453.134665    4      1      
iter:   3  20:18:46  -4.51  -3.16  -453.140677    4      1      
iter:   4  20:21:44  -4.86  -4.03  -453.140184    3      1      
iter:   5  20:24:41  -5.08  -4.12  -453.141155    3      1      
iter:   6  20:27:37  -5.27  -4.30  -453.140875    3      1      
iter:   7  20:30:34  -5.65  -4.45  -453.140657    3      1      
iter:   8  20:33:30  -5.90  -4.66  -453.140850    3      1      
iter:   9  20:36:27  -6.46  -4.69  -453.140518    3      1      
iter:  10  20:39:24  -6.40  -4.64  -453.140685    3      1      
iter:  11  20:42:20  -6.88  -4.84  -453.140759    3      1      
iter:  12  20:45:17  -7.45  -4.89  -453.140665    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816185, -26.245462, -0.987171) |e|*Ang

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

Kinetic:       +812.063703
Potential:     -768.412456
External:        +0.000000
XC:            -515.857131
Entropy (-ST):   -0.557957
Local:          +19.344199
--------------------------
Free energy:   -453.419643
Extrapolated:  -453.140665

Fermi level: -7.33906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45968    0.17103
  0   319     -7.45105    0.16755
  0   320     -7.33084    0.10654
  0   321     -7.18999    0.04085

  1   318     -7.47044    0.35029
  1   319     -7.45465    0.33803
  1   320     -7.33076    0.21300
  1   321     -6.85345    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.34223
  1 Sn   -0.00000    0.00681   -2.22225
  2 Sn   -0.00000    0.01059    1.65502
  3 O    -2.39044   -0.00256   -0.77501
  4 O     2.39044   -0.00256   -0.77501
  5 O     0.00000   -0.00892   -0.17567
  6 O     0.00000   -0.00469    0.11783
  7 Sn   -0.00000    0.02829    0.97978
  8 Sn   -0.00000    0.02305    0.62205
  9 O    -0.90320    0.02996   -0.07976
 10 O     0.90320    0.02996   -0.07976
 11 O     0.00000   -0.01653   -0.44883
 12 O     0.00000   -0.00332   -0.00049
 13 Sn    0.00000   -0.00185   -0.00199
 14 Sn    0.00000   -0.00095   -0.01893
 15 O     0.00376   -0.00872   -0.00653
 16 O    -0.00376   -0.00872   -0.00653
 17 O     0.00000   -0.00457    0.04110
 18 O    -0.00000    0.01522   -0.01851
 19 Sn    0.00000   -0.01482    0.04198
 20 Sn    0.00000   -0.03753   -0.04660
 21 O    -0.04023   -0.00833    0.01086
 22 O     0.04023   -0.00833    0.01086
 23 O    -0.00000    0.02903   -0.03960
 24 O    -0.00000    0.00041    1.30626
 25 Sn    0.00000   -0.01739   -2.18318
 26 Sn    0.00000   -0.00325    1.60365
 27 O    -2.41274   -0.02038   -0.79266
 28 O     2.41274   -0.02038   -0.79266
 29 O    -0.00000    0.00725   -0.21248
 30 O    -0.00000    0.01195    0.18394
 31 Sn    0.00000   -0.04198    0.99022
 32 Sn    0.00000   -0.12363    0.39349
 33 O    -0.95759   -0.03514   -0.08883
 34 O     0.95759   -0.03514   -0.08883
 35 O     0.00000   -0.04270   -0.65376
 36 O    -0.00000    0.00760    0.03661
 37 Sn    0.00000   -0.00649   -0.01642
 38 Sn    0.00000   -0.03181   -0.00026
 39 O     0.01779    0.00234    0.01418
 40 O    -0.01779    0.00234    0.01418
 41 O     0.00000   -0.00863    0.02876
 42 O    -0.00000    0.01284   -0.04359
 43 Sn   -0.00000    0.01514    0.08746
 44 Sn    0.00000   -0.01199   -0.26739
 45 O     0.01153    0.05448    0.03101
 46 O    -0.01153    0.05448    0.03101
 47 O     0.00000   -0.00929   -0.05965
 48 O     0.00000   -0.00244    1.34654
 49 Sn   -0.00000    0.01054   -2.19181
 50 Sn    0.00000   -0.00720    1.64090
 51 O    -2.41253    0.02302   -0.79026
 52 O     2.41253    0.02302   -0.79026
 53 O    -0.00000    0.00077   -0.15928
 54 O     0.00000   -0.00711    0.13573
 55 Sn   -0.00000    0.01482    0.98303
 56 Sn   -0.00000    0.08676    0.39675
 57 O    -0.98777   -0.01411   -0.03197
 58 O     0.98777   -0.01411   -0.03197
 59 O    -0.00000    0.02170   -0.54904
 60 O     0.00000   -0.02632    0.04507
 61 Sn   -0.00000    0.02928   -0.02728
 62 Sn   -0.00000    0.02266   -0.00557
 63 O     0.00800    0.00749   -0.00073
 64 O    -0.00800    0.00749   -0.00073
 65 O     0.00000   -0.01235   -0.00586
 66 O     0.00000   -0.02402   -0.03653
 67 Sn    0.00000   -0.01316    0.06345
 68 Sn   -0.00000    0.06443    0.03564
 69 O    -0.02743   -0.06184    0.04969
 70 O     0.02743   -0.06184    0.04969
 71 O     0.00000   -0.00919   -0.03816
 72 O     0.00000   -0.03804    0.11945
 73 N    -0.00000    0.88376   -0.99435
 74 N     0.00000   -0.95506    0.91427

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.678282   24.427425    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.670070   27.164931    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.902560   27.945058    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:08:34  -3.36   +inf  -453.152988    3      1      
iter:   2  21:11:31  -4.02  -3.37  -453.136459    4      1      
iter:   3  21:14:28  -4.39  -3.03  -453.138973    4      1      
iter:   4  21:17:25  -4.88  -4.02  -453.137642    3      1      
iter:   5  21:20:22  -5.15  -3.92  -453.138077    3      1      
iter:   6  21:23:19  -5.15  -4.12  -453.138712    3      1      
iter:   7  21:26:16  -5.43  -4.44  -453.138566    3      1      
iter:   8  21:29:14  -5.83  -4.55  -453.138651    3      1      
iter:   9  21:32:10  -6.33  -4.67  -453.138307    3      1      
iter:  10  21:35:08  -6.68  -4.61  -453.138419    3      1      
iter:  11  21:38:04  -6.86  -4.70  -453.138729    3      1      
iter:  12  21:41:02  -7.01  -4.72  -453.138457    2      1      
iter:  13  21:43:59  -7.37  -4.89  -453.138541    2      1      
iter:  14  21:46:56  -7.49  -5.04  -453.138572    2      1      

Converged after 14 iterations.

Dipole moment: (-61.816185, -26.245003, -0.988582) |e|*Ang

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

Kinetic:       +812.336023
Potential:     -768.630734
External:        +0.000000
XC:            -515.910135
Entropy (-ST):   -0.557841
Local:          +19.345195
--------------------------
Free energy:   -453.417492
Extrapolated:  -453.138572

Fermi level: -7.34023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.46070    0.17097
  0   319     -7.45220    0.16754
  0   320     -7.33195    0.10651
  0   321     -7.19131    0.04090

  1   318     -7.47146    0.35017
  1   319     -7.45580    0.33802
  1   320     -7.33187    0.21293
  1   321     -6.85473    0.00343



Forces in eV/Ang:
  0 O    -0.00000    0.00205    1.34262
  1 Sn   -0.00000    0.00681   -2.22292
  2 Sn   -0.00000    0.01059    1.65339
  3 O    -2.39065   -0.00256   -0.77558
  4 O     2.39065   -0.00256   -0.77558
  5 O     0.00000   -0.00891   -0.17602
  6 O     0.00000   -0.00469    0.11771
  7 Sn   -0.00000    0.02830    0.97984
  8 Sn   -0.00000    0.02305    0.62210
  9 O    -0.90328    0.02996   -0.07984
 10 O     0.90328    0.02996   -0.07984
 11 O     0.00000   -0.01652   -0.44892
 12 O     0.00000   -0.00331   -0.00061
 13 Sn    0.00000   -0.00185   -0.00180
 14 Sn    0.00000   -0.00097   -0.01880
 15 O     0.00375   -0.00869   -0.00652
 16 O    -0.00375   -0.00869   -0.00652
 17 O     0.00000   -0.00456    0.04097
 18 O    -0.00000    0.01525   -0.01860
 19 Sn    0.00000   -0.01480    0.04394
 20 Sn    0.00000   -0.03810   -0.05243
 21 O    -0.03989   -0.00897    0.01136
 22 O     0.03989   -0.00897    0.01136
 23 O    -0.00000    0.02917   -0.03753
 24 O    -0.00000    0.00041    1.30665
 25 Sn    0.00000   -0.01738   -2.18386
 26 Sn    0.00000   -0.00325    1.60203
 27 O    -2.41295   -0.02037   -0.79322
 28 O     2.41295   -0.02037   -0.79322
 29 O    -0.00000    0.00726   -0.21282
 30 O    -0.00000    0.01196    0.18383
 31 Sn    0.00000   -0.04199    0.99027
 32 Sn    0.00000   -0.12364    0.39354
 33 O    -0.95767   -0.03515   -0.08891
 34 O     0.95767   -0.03515   -0.08891
 35 O     0.00000   -0.04270   -0.65384
 36 O    -0.00000    0.00760    0.03650
 37 Sn    0.00000   -0.00651   -0.01631
 38 Sn    0.00000   -0.03179   -0.00020
 39 O     0.01777    0.00232    0.01418
 40 O    -0.01777    0.00232    0.01418
 41 O     0.00000   -0.00864    0.02850
 42 O    -0.00000    0.01282   -0.04383
 43 Sn   -0.00000    0.01503    0.08964
 44 Sn    0.00000   -0.01208   -0.26401
 45 O     0.01177    0.05504    0.03173
 46 O    -0.01177    0.05504    0.03173
 47 O     0.00000   -0.00932   -0.05747
 48 O     0.00000   -0.00241    1.34692
 49 Sn   -0.00000    0.01054   -2.19249
 50 Sn    0.00000   -0.00720    1.63927
 51 O    -2.41273    0.02302   -0.79083
 52 O     2.41273    0.02302   -0.79083
 53 O    -0.00000    0.00076   -0.15963
 54 O     0.00000   -0.00711    0.13561
 55 Sn   -0.00000    0.01482    0.98308
 56 Sn   -0.00000    0.08677    0.39680
 57 O    -0.98784   -0.01411   -0.03206
 58 O     0.98784   -0.01411   -0.03206
 59 O    -0.00000    0.02169   -0.54912
 60 O     0.00000   -0.02632    0.04493
 61 Sn   -0.00000    0.02929   -0.02711
 62 Sn   -0.00000    0.02267   -0.00548
 63 O     0.00799    0.00749   -0.00073
 64 O    -0.00799    0.00749   -0.00073
 65 O     0.00000   -0.01237   -0.00615
 66 O     0.00000   -0.02406   -0.03672
 67 Sn    0.00000   -0.01308    0.06584
 68 Sn   -0.00000    0.06477    0.03912
 69 O    -0.02748   -0.06188    0.05058
 70 O     0.02748   -0.06188    0.05058
 71 O     0.00000   -0.00930   -0.03628
 72 O     0.00000   -0.03661    0.13201
 73 N    -0.00000    1.10230   -1.09154
 74 N     0.00000   -1.08175    1.06950

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.678130   24.426745    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.672304   27.177822    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.897251   27.948395    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:00:54  -3.29   +inf  -453.142288    3      1      
iter:   2  22:03:52  -4.03  -3.59  -453.129074    4      1      
iter:   3  22:06:49  -4.47  -3.30  -453.135661    4      1      
iter:   4  22:09:46  -4.70  -3.98  -453.135304    3      1      
iter:   5  22:12:43  -5.03  -4.15  -453.136078    3      1      
iter:   6  22:15:39  -5.27  -4.38  -453.135977    3      1      
iter:   7  22:18:36  -5.46  -4.44  -453.135751    3      1      
iter:   8  22:21:32  -5.75  -4.66  -453.135917    3      1      
iter:   9  22:24:29  -6.34  -4.68  -453.135529    3      1      
iter:  10  22:27:26  -6.47  -4.61  -453.135679    3      1      
iter:  11  22:30:22  -6.96  -4.77  -453.135836    2      1      
iter:  12  22:33:18  -7.47  -4.89  -453.135788    2      1      

Converged after 12 iterations.

Dipole moment: (-61.816145, -26.244401, -0.987614) |e|*Ang

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

Kinetic:       +812.645979
Potential:     -768.882933
External:        +0.000000
XC:            -515.966164
Entropy (-ST):   -0.557987
Local:          +19.346324
--------------------------
Free energy:   -453.414782
Extrapolated:  -453.135788

Fermi level: -7.33923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.45969    0.17096
  0   319     -7.45130    0.16758
  0   320     -7.33100    0.10654
  0   321     -7.19031    0.04090

  1   318     -7.47045    0.35017
  1   319     -7.45491    0.33811
  1   320     -7.33092    0.21299
  1   321     -6.85377    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.34239
  1 Sn   -0.00000    0.00681   -2.22218
  2 Sn   -0.00000    0.01059    1.65495
  3 O    -2.39047   -0.00256   -0.77492
  4 O     2.39047   -0.00256   -0.77492
  5 O     0.00000   -0.00892   -0.17563
  6 O     0.00000   -0.00469    0.11779
  7 Sn   -0.00000    0.02829    0.97989
  8 Sn   -0.00000    0.02305    0.62216
  9 O    -0.90320    0.02996   -0.07977
 10 O     0.90320    0.02996   -0.07977
 11 O     0.00000   -0.01653   -0.44892
 12 O     0.00000   -0.00332   -0.00064
 13 Sn    0.00000   -0.00191   -0.00167
 14 Sn    0.00000   -0.00096   -0.01873
 15 O     0.00372   -0.00872   -0.00655
 16 O    -0.00372   -0.00872   -0.00655
 17 O     0.00000   -0.00454    0.04091
 18 O    -0.00000    0.01526   -0.01853
 19 Sn    0.00000   -0.01481    0.04198
 20 Sn    0.00000   -0.03852   -0.06419
 21 O    -0.03927   -0.00963    0.01031
 22 O     0.03927   -0.00963    0.01031
 23 O    -0.00000    0.02915   -0.03950
 24 O    -0.00000    0.00041    1.30643
 25 Sn    0.00000   -0.01739   -2.18311
 26 Sn    0.00000   -0.00325    1.60359
 27 O    -2.41277   -0.02038   -0.79256
 28 O     2.41277   -0.02038   -0.79256
 29 O    -0.00000    0.00725   -0.21245
 30 O    -0.00000    0.01195    0.18391
 31 Sn    0.00000   -0.04198    0.99033
 32 Sn    0.00000   -0.12363    0.39360
 33 O    -0.95758   -0.03514   -0.08884
 34 O     0.95758   -0.03514   -0.08884
 35 O     0.00000   -0.04270   -0.65384
 36 O    -0.00000    0.00760    0.03649
 37 Sn    0.00000   -0.00648   -0.01614
 38 Sn    0.00000   -0.03181   -0.00010
 39 O     0.01775    0.00235    0.01416
 40 O    -0.01775    0.00235    0.01416
 41 O     0.00000   -0.00862    0.02854
 42 O    -0.00000    0.01291   -0.04366
 43 Sn   -0.00000    0.01514    0.08739
 44 Sn    0.00000   -0.01223   -0.26772
 45 O     0.01224    0.05569    0.03087
 46 O    -0.01224    0.05569    0.03087
 47 O     0.00000   -0.00927   -0.05956
 48 O     0.00000   -0.00243    1.34670
 49 Sn   -0.00000    0.01054   -2.19174
 50 Sn    0.00000   -0.00720    1.64083
 51 O    -2.41255    0.02302   -0.79017
 52 O     2.41255    0.02302   -0.79017
 53 O    -0.00000    0.00077   -0.15925
 54 O     0.00000   -0.00711    0.13569
 55 Sn   -0.00000    0.01482    0.98314
 56 Sn   -0.00000    0.08676    0.39687
 57 O    -0.98776   -0.01411   -0.03199
 58 O     0.98776   -0.01411   -0.03199
 59 O    -0.00000    0.02170   -0.54912
 60 O     0.00000   -0.02632    0.04492
 61 Sn   -0.00000    0.02932   -0.02702
 62 Sn   -0.00000    0.02268   -0.00538
 63 O     0.00796    0.00748   -0.00074
 64 O    -0.00796    0.00748   -0.00074
 65 O     0.00000   -0.01242   -0.00618
 66 O     0.00000   -0.02416   -0.03665
 67 Sn    0.00000   -0.01319    0.06346
 68 Sn   -0.00000    0.06515    0.03614
 69 O    -0.02732   -0.06192    0.04983
 70 O     0.02732   -0.06192    0.04983
 71 O     0.00000   -0.00932   -0.03804
 72 O     0.00000   -0.03474    0.14446
 73 N    -0.00000    1.24937   -1.34879
 74 N     0.00000   -1.25560    1.18538

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    1.677103   24.426143    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.673592   27.190173    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    2.890502   27.952092    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:27  -3.27   +inf  -453.138634    2      1      
iter:   2  22:59:23  -4.04  -3.74  -453.128329    4      1      
iter:   3  23:02:20  -4.51  -3.44  -453.134402    3      1      
iter:   4  23:05:17  -4.80  -4.20  -453.134747    3      1      
iter:   5  23:08:14  -4.79  -4.34  -453.134279    2      1      
